# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1_sq_s
_audit_block_doi                 10.5517/ccdc.csd.cc21kr1f
_database_code_depnum_ccdc_archive 'CCDC 1893884'
loop_
_audit_author_name
_audit_author_address
'Li-Xuan Cai'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-28 deposited with the CCDC.	2020-06-30 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            'C408 H400 N48 O64 Pd8'
_chemical_formula_weight         7850.94

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'
Pd Pd 0.1215 3.9337 '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                   22.2838(7)
_cell_length_b                   27.0021(9)
_cell_length_c                   29.9657(6)
_cell_angle_alpha                87.829(2)
_cell_angle_beta                 86.244(2)
_cell_angle_gamma                70.024(3)
_cell_volume                     16907.2(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22066
_cell_measurement_theta_min      3.7230
_cell_measurement_theta_max      68.3220

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_F_000             4064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    2.048
_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      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113024
_diffrn_reflns_av_unetI/netI     0.1819
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         69.198
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             60159
_reflns_number_gt                27647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-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)+(0.1624P)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         60159
_refine_ls_number_parameters     2185
_refine_ls_number_restraints     2312
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1135
_refine_ls_wR_factor_ref         0.3556
_refine_ls_wR_factor_gt          0.2907
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.002
_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
PD1 Pd 0.53499(3) 0.91925(3) 0.80622(2) 0.06068(19) Uani 1 1 d . . . . .
PD2 Pd 0.39624(3) 0.93155(3) 0.84694(2) 0.05987(18) Uani 1 1 d . . . . .
PD3 Pd 0.96528(3) 0.08668(3) 0.81104(2) 0.05876(18) Uani 1 1 d . . . . .
PD4 Pd 0.84352(3) 0.06314(3) 0.85204(2) 0.06180(19) Uani 1 1 d . . . . .
N1_1 N 0.4610(3) 0.8602(3) 0.8472(3) 0.0691(19) Uani 1 1 d . U . . .
N2_1 N 0.5196(4) 0.8537(3) 0.8284(2) 0.0644(17) Uani 1 1 d . U . . .
C3_1 C 0.5547(4) 0.8011(4) 0.8263(3) 0.068(2) Uani 1 1 d . U . . .
C4_1 C 0.5171(5) 0.7734(4) 0.8439(3) 0.069(2) Uani 1 1 d . U . . .
C5_1 C 0.4574(4) 0.8101(4) 0.8569(3) 0.066(2) Uani 1 1 d . U . . .
C6_1 C 0.6225(5) 0.7823(4) 0.8084(4) 0.081(3) Uani 1 1 d . U . . .
H6A_1 H 0.629329 0.753667 0.788483 0.122 Uiso 1 1 calc R U . . .
H6AB_1 H 0.650290 0.770622 0.832713 0.122 Uiso 1 1 calc R U . . .
H6AC_1 H 0.631683 0.810689 0.792460 0.122 Uiso 1 1 calc R U . . .
C7_1 C 0.3980(5) 0.8013(4) 0.8775(4) 0.078(3) Uani 1 1 d . U . . .
H7A_1 H 0.360879 0.829943 0.869111 0.117 Uiso 1 1 calc R U . . .
H7AB_1 H 0.399604 0.799503 0.909441 0.117 Uiso 1 1 calc R U . . .
H7AC_1 H 0.395929 0.768842 0.866894 0.117 Uiso 1 1 calc R U . . .
N8_1 N 0.5360(4) 0.7181(3) 0.8451(3) 0.080(2) Uani 1 1 d . U . . .
C9_1 C 0.5466(6) 0.6926(4) 0.8872(3) 0.082(3) Uani 1 1 d . U . . .
C10_1 C 0.5380(5) 0.6936(4) 0.8054(4) 0.077(3) Uani 1 1 d . U . . .
O11_1 O 0.5330(5) 0.7183(3) 0.9219(2) 0.107(3) Uani 1 1 d . U . . .
O12_1 O 0.5278(4) 0.7184(3) 0.7705(2) 0.085(2) Uani 1 1 d . U . . .
C13_1 C 0.5837(6) 0.5541(4) 0.7701(3) 0.083(3) Uani 1 1 d . U . . .
C14_1 C 0.5599(6) 0.6089(4) 0.7698(3) 0.085(3) Uani 1 1 d . U . . .
H14_1 H 0.545002 0.627154 0.743522 0.102 Uiso 1 1 calc R U . . .
C15_1 C 0.5582(5) 0.6358(4) 0.8070(3) 0.072(2) Uani 1 1 d . U . . .
C16_1 C 0.5728(5) 0.6335(4) 0.8886(3) 0.080(3) Uani 1 1 d . U . . .
C17_1 C 0.5924(5) 0.6059(4) 0.9277(3) 0.078(3) Uani 1 1 d . U . . .
H17_1 H 0.589537 0.623442 0.954289 0.094 Uiso 1 1 calc R U . . .
C18_1 C 0.6161(5) 0.5518(4) 0.9265(3) 0.078(3) Uani 1 1 d . U . . .
C19_1 C 0.6339(5) 0.4327(4) 0.9231(3) 0.074(2) Uani 1 1 d . U . . .
C20_1 C 0.6711(4) 0.3780(4) 0.9222(3) 0.070(2) Uani 1 1 d . U . . .
H20_1 H 0.670806 0.356841 0.947327 0.084 Uiso 1 1 calc R U . . .
C21_1 C 0.7061(4) 0.3572(4) 0.8856(3) 0.064(2) Uani 1 1 d . U . . .
C22_1 C 0.7400(5) 0.3638(4) 0.8060(3) 0.075(2) Uani 1 1 d . U . . .
C23_1 C 0.7371(6) 0.3956(4) 0.7672(4) 0.093(3) Uani 1 1 d . U . . .
H23_1 H 0.760714 0.381429 0.741091 0.111 Uiso 1 1 calc R U . . .
C24_1 C 0.6979(6) 0.4489(4) 0.7685(3) 0.087(3) Uani 1 1 d . U . . .
C25_1 C 0.5771(5) 0.6083(4) 0.8466(3) 0.075(2) Uani 1 1 d . U . . .
C26_1 C 0.6035(5) 0.5519(4) 0.8475(3) 0.073(2) Uani 1 1 d . U . . .
C27_1 C 0.6196(5) 0.5231(4) 0.8894(3) 0.072(2) Uani 1 1 d . U . . .
C28_1 C 0.6164(5) 0.5251(4) 0.8062(3) 0.068(2) Uani 1 1 d . U . . .
C29_1 C 0.6388(5) 0.4656(4) 0.8873(3) 0.071(2) Uani 1 1 d . U . . .
C30_1 C 0.6596(6) 0.4721(4) 0.8052(3) 0.080(3) Uani 1 1 d . U . . .
C31_1 C 0.6678(5) 0.4408(4) 0.8454(3) 0.065(2) Uani 1 1 d . U . . .
C32_1 C 0.7056(6) 0.3876(4) 0.8471(3) 0.086(3) Uani 1 1 d . U . . .
N33_1 N 0.7802(4) 0.2794(3) 0.8450(2) 0.0642(17) Uani 1 1 d . U . . .
C34_1 C 0.7491(4) 0.3007(4) 0.8870(3) 0.067(2) Uani 1 1 d . U . . .
C35_1 C 0.7756(6) 0.3077(4) 0.8051(4) 0.084(3) Uani 1 1 d . U . . .
O36_1 O 0.7578(3) 0.2751(3) 0.9204(2) 0.0793(19) Uani 1 1 d . U . . .
O37_1 O 0.8030(4) 0.2859(3) 0.7706(2) 0.093(2) Uani 1 1 d . U . . .
N38_1 N 0.8395(3) 0.1391(3) 0.8503(2) 0.0599(17) Uani 1 1 d . U . . .
N39_1 N 0.8922(3) 0.1489(3) 0.8335(2) 0.0577(16) Uani 1 1 d . U . . .
C40_1 C 0.8780(5) 0.2000(3) 0.8301(3) 0.0624(19) Uani 1 1 d . U . . .
C41_1 C 0.8154(4) 0.2234(4) 0.8446(3) 0.0640(19) Uani 1 1 d . U . . .
C42_1 C 0.7919(4) 0.1842(4) 0.8563(3) 0.0622(19) Uani 1 1 d . U . . .
C43_1 C 0.7267(5) 0.1884(4) 0.8759(3) 0.082(3) Uani 1 1 d . U . . .
H43A_1 H 0.694780 0.212515 0.858136 0.122 Uiso 1 1 calc R U . . .
H43B_1 H 0.721654 0.200931 0.905924 0.122 Uiso 1 1 calc R U . . .
H43C_1 H 0.722025 0.154304 0.876162 0.122 Uiso 1 1 calc R U . . .
C44_1 C 0.9270(5) 0.2251(4) 0.8128(4) 0.084(3) Uani 1 1 d . U . . .
H44A_1 H 0.926918 0.228172 0.780784 0.125 Uiso 1 1 calc R U . . .
H44B_1 H 0.968706 0.203468 0.821421 0.125 Uiso 1 1 calc R U . . .
H44C_1 H 0.916136 0.259467 0.825320 0.125 Uiso 1 1 calc R U . . .
O45_1 O 0.6385(4) 0.5239(3) 0.9649(2) 0.0820(19) Uani 1 1 d . U . . .
C46_1 C 0.6518(5) 0.5514(4) 1.0012(3) 0.074(2) Uani 1 1 d . U . . .
C47_1 C 0.6997(6) 0.5711(5) 0.9969(4) 0.099(3) Uani 1 1 d . U . . .
H47_1 H 0.721462 0.570792 0.969278 0.119 Uiso 1 1 calc R U . . .
C48_1 C 0.7164(6) 0.5916(5) 1.0331(4) 0.095(3) Uani 1 1 d . U . . .
H48_1 H 0.747932 0.606969 1.029236 0.114 Uiso 1 1 calc R U . . .
C49_1 C 0.6881(6) 0.5902(5) 1.0754(4) 0.094(3) Uani 1 1 d . U . . .
C50_1 C 0.6373(6) 0.5688(5) 1.0776(4) 0.095(3) Uani 1 1 d . U . . .
H50_1 H 0.614517 0.568507 1.104729 0.114 Uiso 1 1 calc R U . . .
C51_1 C 0.6219(5) 0.5489(4) 1.0409(3) 0.079(3) Uani 1 1 d . U . . .
H51_1 H 0.590317 0.533543 1.043304 0.094 Uiso 1 1 calc R U . . .
C52_1 C 0.7034(8) 0.6094(7) 1.1184(5) 0.132(4) Uani 1 1 d . U . . .
C53_1 C 0.7621(10) 0.6308(9) 1.1093(7) 0.195(8) Uani 1 1 d . U . . .
H53A_1 H 0.792029 0.609341 1.087344 0.292 Uiso 1 1 calc R U . . .
H53B_1 H 0.782877 0.629354 1.136598 0.292 Uiso 1 1 calc R U . . .
H53C_1 H 0.746359 0.666620 1.098438 0.292 Uiso 1 1 calc R U . . .
C54_1 C 0.6422(10) 0.6579(9) 1.1348(7) 0.204(9) Uani 1 1 d . U . . .
H54A_1 H 0.637080 0.687358 1.114574 0.307 Uiso 1 1 calc R U . . .
H54B_1 H 0.647938 0.667684 1.164267 0.307 Uiso 1 1 calc R U . . .
H54C_1 H 0.604747 0.647901 1.135360 0.307 Uiso 1 1 calc R U . . .
C55_1 C 0.7149(12) 0.5651(9) 1.1562(5) 0.196(8) Uani 1 1 d . U . . .
H55A_1 H 0.678081 0.554237 1.160034 0.294 Uiso 1 1 calc R U . . .
H55B_1 H 0.721695 0.578816 1.183763 0.294 Uiso 1 1 calc R U . . .
H55C_1 H 0.751773 0.535472 1.147611 0.294 Uiso 1 1 calc R U . . .
O56_1 O 0.5901(3) 0.4516(2) 0.9577(2) 0.0689(15) Uani 1 1 d . U . . .
C57_1 C 0.6030(5) 0.4348(4) 1.0023(3) 0.071(2) Uani 1 1 d . U . . .
C58_1 C 0.5522(5) 0.4369(4) 1.0300(3) 0.070(2) Uani 1 1 d . U . . .
H58_1 H 0.511732 0.446621 1.018777 0.085 Uiso 1 1 calc R U . . .
C59_1 C 0.5594(5) 0.4252(4) 1.0733(4) 0.082(3) Uani 1 1 d . U . . .
H59_1 H 0.523932 0.426964 1.092171 0.098 Uiso 1 1 calc R U . . .
C60_1 C 0.6180(6) 0.4108(5) 1.0902(4) 0.089(3) Uani 1 1 d . U . . .
C61_1 C 0.6704(6) 0.4096(4) 1.0608(4) 0.085(3) Uani 1 1 d . U . . .
H61_1 H 0.710897 0.400188 1.071854 0.102 Uiso 1 1 calc R U . . .
C62_1 C 0.6631(5) 0.4221(4) 1.0165(3) 0.076(2) Uani 1 1 d . U . . .
H62_1 H 0.697451 0.421833 0.997077 0.091 Uiso 1 1 calc R U . . .
C63_1 C 0.6253(7) 0.3970(7) 1.1418(4) 0.125(4) Uani 1 1 d . U . . .
C64_1 C 0.5761(8) 0.4416(9) 1.1705(5) 0.171(7) Uani 1 1 d . U . . .
H64A_1 H 0.586567 0.473268 1.166940 0.257 Uiso 1 1 calc R U . . .
H64B_1 H 0.577680 0.430898 1.201480 0.257 Uiso 1 1 calc R U . . .
H64C_1 H 0.533809 0.448156 1.160841 0.257 Uiso 1 1 calc R U . . .
C65_1 C 0.6942(8) 0.3900(9) 1.1544(5) 0.169(7) Uani 1 1 d . U . . .
H65A_1 H 0.721930 0.354851 1.147747 0.253 Uiso 1 1 calc R U . . .
H65B_1 H 0.694082 0.396149 1.185769 0.253 Uiso 1 1 calc R U . . .
H65C_1 H 0.709195 0.414829 1.137492 0.253 Uiso 1 1 calc R U . . .
C66_1 C 0.6141(9) 0.3434(8) 1.1509(7) 0.183(7) Uani 1 1 d . U . . .
H66A_1 H 0.579484 0.342354 1.133929 0.274 Uiso 1 1 calc R U . . .
H66B_1 H 0.603792 0.339843 1.182168 0.274 Uiso 1 1 calc R U . . .
H66C_1 H 0.652288 0.314923 1.142086 0.274 Uiso 1 1 calc R U . . .
O67_1 O 0.6985(5) 0.4776(3) 0.7310(3) 0.112(3) Uani 1 1 d . U . . .
C68_1 C 0.7578(6) 0.4725(4) 0.7098(3) 0.130(4) Uani 1 1 d G U . . .
C69_1 C 0.8083(7) 0.4781(5) 0.7315(4) 0.191(7) Uani 1 1 d G U . . .
H69_1 H 0.805219 0.481528 0.762432 0.229 Uiso 1 1 calc R U . . .
C70_1 C 0.8633(6) 0.4785(6) 0.7071(6) 0.236(8) Uani 1 1 d G U . . .
H70_1 H 0.897057 0.482290 0.721634 0.283 Uiso 1 1 calc R U . . .
C71_1 C 0.8678(7) 0.4734(6) 0.6609(6) 0.275(10) Uani 1 1 d G U . . .
C72_1 C 0.8174(8) 0.4678(6) 0.6391(4) 0.264(10) Uani 1 1 d G U . . .
H72_1 H 0.820420 0.464370 0.608235 0.317 Uiso 1 1 calc R U . . .
C73_1 C 0.7623(7) 0.4674(5) 0.6636(4) 0.206(7) Uani 1 1 d G U . . .
H73_1 H 0.728580 0.463608 0.649033 0.248 Uiso 1 1 calc R U . . .
C74_1 C 0.9386(15) 0.4727(8) 0.6422(9) 0.366(14) Uani 1 1 d D U . . .
C75_1 C 1.0013(15) 0.4411(14) 0.6667(12) 0.45(2) Uani 1 1 d D U . . .
H75A_1 H 1.016305 0.405073 0.657564 0.676 Uiso 1 1 calc R U . . .
H75B_1 H 0.992111 0.442621 0.698502 0.676 Uiso 1 1 calc R U . . .
H75C_1 H 1.033687 0.456534 0.659053 0.676 Uiso 1 1 calc R U . . .
C76_1 C 0.9468(16) 0.4516(12) 0.5930(10) 0.45(2) Uani 1 1 d D U . . .
H76A_1 H 0.910916 0.441240 0.587091 0.669 Uiso 1 1 calc R U . . .
H76B_1 H 0.985435 0.421698 0.589733 0.669 Uiso 1 1 calc R U . . .
H76C_1 H 0.949007 0.478847 0.572113 0.669 Uiso 1 1 calc R U . . .
C77_1 C 0.9338(17) 0.5327(11) 0.6392(12) 0.43(2) Uani 1 1 d D U . . .
H77A_1 H 0.942011 0.543396 0.667658 0.643 Uiso 1 1 calc R U . . .
H77B_1 H 0.891720 0.554063 0.631068 0.643 Uiso 1 1 calc R U . . .
H77C_1 H 0.964845 0.536843 0.616939 0.643 Uiso 1 1 calc R U . . .
O78_1 O 0.5774(4) 0.5244(3) 0.7350(2) 0.097(2) Uani 1 1 d . U . . .
C79_1 C 0.5423(7) 0.5523(5) 0.6977(4) 0.095(3) Uani 1 1 d . U . . .
C80_1 C 0.5757(8) 0.5678(5) 0.6621(4) 0.109(3) Uani 1 1 d . U . . .
H80_1 H 0.618892 0.563375 0.662773 0.131 Uiso 1 1 calc R U . . .
C81_1 C 0.5401(8) 0.5904(6) 0.6252(5) 0.116(4) Uani 1 1 d . U . . .
H81_1 H 0.560247 0.601946 0.600856 0.139 Uiso 1 1 calc R U . . .
C82_1 C 0.4777(8) 0.5961(5) 0.6236(4) 0.110(4) Uani 1 1 d . U . . .
C83_1 C 0.4476(8) 0.5761(6) 0.6589(5) 0.118(4) Uani 1 1 d . U . . .
H83_1 H 0.405472 0.577508 0.657739 0.142 Uiso 1 1 calc R U . . .
C84_1 C 0.4820(7) 0.5548(6) 0.6944(4) 0.117(4) Uani 1 1 d . U . . .
H84_1 H 0.462713 0.541101 0.717862 0.140 Uiso 1 1 calc R U . . .
C85_1 C 0.4447(9) 0.6216(6) 0.5804(5) 0.127(4) Uani 1 1 d . U . . .
C86_1 C 0.4286(9) 0.6770(6) 0.5811(5) 0.172(8) Uani 1 1 d D U . . .
H86A_1 H 0.450269 0.688299 0.556180 0.258 Uiso 1 1 calc R U . . .
H86B_1 H 0.441446 0.686734 0.608488 0.258 Uiso 1 1 calc R U . . .
H86C_1 H 0.383255 0.693455 0.579259 0.258 Uiso 1 1 calc R U . . .
C87_1 C 0.3934(14) 0.6044(12) 0.5713(11) 0.367(16) Uani 1 1 d D U . . .
H87A_1 H 0.361612 0.632143 0.556126 0.550 Uiso 1 1 calc R U . . .
H87B_1 H 0.374751 0.595536 0.598853 0.550 Uiso 1 1 calc R U . . .
H87C_1 H 0.409026 0.573986 0.552651 0.550 Uiso 1 1 calc R U . . .
C88_1 C 0.4894(11) 0.6067(8) 0.5375(5) 0.240(12) Uani 1 1 d D U . . .
H88A_1 H 0.464249 0.609129 0.512137 0.361 Uiso 1 1 calc R U . . .
H88B_1 H 0.518671 0.571377 0.540511 0.361 Uiso 1 1 calc R U . . .
H88C_1 H 0.512959 0.630574 0.533172 0.361 Uiso 1 1 calc R U . . .
N1_2 N 0.4682(3) 0.9272(3) 0.7626(2) 0.0647(18) Uani 1 1 d . U . . .
N2_2 N 0.4109(3) 0.9278(3) 0.7811(2) 0.0630(19) Uani 1 1 d . U . . .
C3_2 C 0.3734(4) 0.9282(3) 0.7485(3) 0.0597(19) Uani 1 1 d . U . . .
C4_2 C 0.4070(4) 0.9289(4) 0.7076(3) 0.070(2) Uani 1 1 d . U . . .
C5_2 C 0.4655(4) 0.9284(4) 0.7167(3) 0.067(2) Uani 1 1 d . U . . .
C6_2 C 0.3054(4) 0.9285(4) 0.7567(4) 0.082(3) Uani 1 1 d . U . . .
H6A_2 H 0.276017 0.963160 0.750522 0.123 Uiso 1 1 calc R U . . .
H6AB_2 H 0.298763 0.918890 0.787266 0.123 Uiso 1 1 calc R U . . .
H6AC_2 H 0.298400 0.903704 0.737331 0.123 Uiso 1 1 calc R U . . .
C7_2 C 0.5216(5) 0.9280(5) 0.6866(4) 0.087(3) Uani 1 1 d . U . . .
H7A_2 H 0.534303 0.897482 0.668124 0.131 Uiso 1 1 calc R U . . .
H7AB_2 H 0.556397 0.927000 0.704318 0.131 Uiso 1 1 calc R U . . .
H7AC_2 H 0.510218 0.959243 0.668097 0.131 Uiso 1 1 calc R U . . .
N8_2 N 0.3825(3) 0.9311(3) 0.6639(2) 0.068(2) Uani 1 1 d . U . . .
C9_2 C 0.3287(4) 0.9745(4) 0.6537(3) 0.066(2) Uani 1 1 d . U . . .
C10_2 C 0.4096(4) 0.8884(4) 0.6365(3) 0.068(2) Uani 1 1 d . U . . .
O11_2 O 0.3044(3) 1.0109(3) 0.6805(2) 0.079(2) Uani 1 1 d . U . . .
O12_2 O 0.4558(3) 0.8517(3) 0.6485(2) 0.086(2) Uani 1 1 d . U . . .
C13_2 C 0.3828(4) 0.8497(4) 0.5228(3) 0.076(3) Uani 1 1 d . U . . .
C14_2 C 0.4125(5) 0.8512(4) 0.5613(3) 0.079(3) Uani 1 1 d . U . . .
H14_2 H 0.451606 0.825559 0.566854 0.095 Uiso 1 1 calc R U . . .
C15_2 C 0.3842(4) 0.8911(4) 0.5920(3) 0.063(2) Uani 1 1 d . U . . .
C16_2 C 0.3016(4) 0.9754(4) 0.6091(3) 0.060(2) Uani 1 1 d . U . . .
C17_2 C 0.2460(4) 1.0142(4) 0.5998(3) 0.066(2) Uani 1 1 d . U . . .
H17_2 H 0.224955 1.039474 0.620980 0.079 Uiso 1 1 calc R U . . .
C18_2 C 0.2208(4) 1.0156(4) 0.5578(3) 0.069(2) Uani 1 1 d . U . . .
C19_2 C 0.2086(5) 1.0279(4) 0.4542(3) 0.076(2) Uani 1 1 d . U . . .
C20_2 C 0.1892(5) 1.0246(4) 0.4117(3) 0.074(3) Uani 1 1 d . U . . .
H20_2 H 0.172505 1.055799 0.395406 0.089 Uiso 1 1 calc R U . . .
C21_2 C 0.1930(4) 0.9793(4) 0.3923(3) 0.068(2) Uani 1 1 d . U . . .
C22_2 C 0.2276(5) 0.8822(4) 0.3963(3) 0.069(2) Uani 1 1 d . U . . .
C23_2 C 0.2562(5) 0.8357(4) 0.4188(3) 0.072(2) Uani 1 1 d . U . . .
H23_2 H 0.256233 0.803829 0.408176 0.086 Uiso 1 1 calc R U . . .
C24_2 C 0.2850(5) 0.8379(4) 0.4577(3) 0.070(2) Uani 1 1 d . U . . .
C25_2 C 0.3290(4) 0.9342(4) 0.5795(3) 0.065(2) Uani 1 1 d . U . . .
C26_2 C 0.3009(4) 0.9328(4) 0.5400(3) 0.059(2) Uani 1 1 d . U . . .
C27_2 C 0.2509(4) 0.9778(4) 0.5271(3) 0.065(2) Uani 1 1 d . U . . .
C28_2 C 0.3241(4) 0.8873(4) 0.5130(3) 0.069(2) Uani 1 1 d . U . . .
C29_2 C 0.2330(5) 0.9802(4) 0.4794(3) 0.068(2) Uani 1 1 d . U . . .
C30_2 C 0.2861(4) 0.8844(4) 0.4758(3) 0.070(2) Uani 1 1 d . U . . .
C31_2 C 0.2473(4) 0.9315(4) 0.4571(3) 0.065(2) Uani 1 1 d . U . . .
C32_2 C 0.2210(4) 0.9323(4) 0.4148(3) 0.066(2) Uani 1 1 d . U . . .
N33_2 N 0.1730(4) 0.9307(3) 0.3308(2) 0.0690(19) Uani 1 1 d . U . . .
C34_2 C 0.1687(5) 0.9793(4) 0.3480(3) 0.078(3) Uani 1 1 d . U . . .
C35_2 C 0.2018(5) 0.8817(4) 0.3528(3) 0.082(3) Uani 1 1 d . U . . .
O36_2 O 0.1485(4) 1.0195(3) 0.3251(2) 0.088(2) Uani 1 1 d . U . . .
O37_2 O 0.2046(3) 0.8402(3) 0.3353(2) 0.082(2) Uani 1 1 d . U . . .
N38_2 N 0.0945(4) 0.9211(3) 0.2329(3) 0.0699(19) Uani 1 1 d . U . . .
N39_2 N 0.1452(3) 0.9352(3) 0.2136(2) 0.0613(17) Uani 1 1 d . U . . .
C40_2 C 0.1817(4) 0.9385(3) 0.2470(3) 0.0631(19) Uani 1 1 d . U . . .
C41_2 C 0.1527(5) 0.9279(4) 0.2875(3) 0.071(2) Uani 1 1 d . U . . .
C42_2 C 0.0988(4) 0.9172(4) 0.2788(3) 0.062(2) Uani 1 1 d . U . . .
C43_2 C 0.2419(5) 0.9476(5) 0.2390(3) 0.082(3) Uani 1 1 d . U . . .
H43A_2 H 0.256242 0.941168 0.208165 0.123 Uiso 1 1 calc R U . . .
H43B_2 H 0.273147 0.924192 0.257684 0.123 Uiso 1 1 calc R U . . .
H43C_2 H 0.236201 0.983420 0.245819 0.123 Uiso 1 1 calc R U . . .
C44_2 C 0.0514(5) 0.9015(5) 0.3081(3) 0.085(3) Uani 1 1 d . U . . .
H44A_2 H 0.021817 0.893863 0.289954 0.127 Uiso 1 1 calc R U . . .
H44B_2 H 0.028574 0.929749 0.327864 0.127 Uiso 1 1 calc R U . . .
H44C_2 H 0.073337 0.870666 0.325415 0.127 Uiso 1 1 calc R U . . .
O45_2 O 0.1622(3) 1.0518(3) 0.5493(2) 0.0737(18) Uani 1 1 d . U . . .
C46_2 C 0.1444(4) 1.1023(4) 0.5665(3) 0.070(2) Uani 1 1 d . U . . .
C47_2 C 0.1867(5) 1.1295(4) 0.5649(4) 0.081(3) Uani 1 1 d . U . . .
H47_2 H 0.229419 1.112933 0.555870 0.098 Uiso 1 1 calc R U . . .
C48_2 C 0.1647(5) 1.1815(4) 0.5769(4) 0.082(3) Uani 1 1 d . U . . .
H48_2 H 0.192018 1.200999 0.573957 0.098 Uiso 1 1 calc R U . . .
C49_2 C 0.1011(6) 1.2055(5) 0.5937(4) 0.099(3) Uani 1 1 d . U . . .
C50_2 C 0.0624(5) 1.1769(4) 0.5958(4) 0.089(3) Uani 1 1 d . U . . .
H50_2 H 0.020455 1.191933 0.607258 0.107 Uiso 1 1 calc R U . . .
C51_2 C 0.0832(5) 1.1256(4) 0.5815(4) 0.082(3) Uani 1 1 d . U . . .
H51_2 H 0.054871 1.107039 0.582258 0.098 Uiso 1 1 calc R U . . .
C52_2 C 0.0777(8) 1.2665(6) 0.6028(6) 0.145(5) Uani 1 1 d . U . . .
C53_2 C 0.1260(13) 1.2733(8) 0.6380(11) 0.290(13) Uani 1 1 d . U . . .
H53A_2 H 0.169222 1.258931 0.625646 0.434 Uiso 1 1 calc R U . . .
H53B_2 H 0.121591 1.254980 0.665377 0.434 Uiso 1 1 calc R U . . .
H53C_2 H 0.116104 1.310043 0.643781 0.434 Uiso 1 1 calc R U . . .
C54_2 C 0.0195(12) 1.2788(8) 0.6364(10) 0.273(13) Uani 1 1 d . U . . .
H54A_2 H 0.002784 1.316010 0.641671 0.410 Uiso 1 1 calc R U . . .
H54B_2 H 0.032226 1.260149 0.663984 0.410 Uiso 1 1 calc R U . . .
H54C_2 H -0.012894 1.267977 0.624360 0.410 Uiso 1 1 calc R U . . .
C55_2 C 0.0825(16) 1.2960(9) 0.5624(10) 0.315(16) Uani 1 1 d . U . . .
H55A_2 H 0.096373 1.272484 0.537632 0.473 Uiso 1 1 calc R U . . .
H55B_2 H 0.112784 1.313594 0.565625 0.473 Uiso 1 1 calc R U . . .
H55C_2 H 0.041385 1.321718 0.556991 0.473 Uiso 1 1 calc R U . . .
O56_2 O 0.2102(3) 1.0706(3) 0.4722(2) 0.0804(19) Uani 1 1 d . U . . .
C57_2 C 0.1840(5) 1.1196(4) 0.4531(3) 0.075(2) Uani 1 1 d . U . . .
C58_2 C 0.2238(6) 1.1467(5) 0.4352(4) 0.094(3) Uani 1 1 d . U . . .
H58_2 H 0.268034 1.131086 0.435052 0.113 Uiso 1 1 calc R U . . .
C59_2 C 0.1967(7) 1.1967(6) 0.4180(5) 0.123(4) Uani 1 1 d . U . . .
H59_2 H 0.223966 1.213835 0.405867 0.147 Uiso 1 1 calc R U . . .
C60_2 C 0.1326(7) 1.2230(5) 0.4173(4) 0.097(3) Uani 1 1 d . U . . .
C61_2 C 0.0932(6) 1.1944(5) 0.4354(4) 0.100(3) Uani 1 1 d . U . . .
H61_2 H 0.049052 1.210726 0.435347 0.119 Uiso 1 1 calc R U . . .
C62_2 C 0.1170(5) 1.1436(5) 0.4531(4) 0.087(3) Uani 1 1 d . U . . .
H62_2 H 0.089769 1.126126 0.464555 0.104 Uiso 1 1 calc R U . . .
C63_2 C 0.1055(8) 1.2791(6) 0.3985(6) 0.135(4) Uani 1 1 d . U . . .
C64_2 C 0.1344(13) 1.3134(8) 0.4272(10) 0.256(12) Uani 1 1 d . U . . .
H64A_2 H 0.176881 1.292415 0.434812 0.385 Uiso 1 1 calc R U . . .
H64B_2 H 0.107916 1.324627 0.453996 0.385 Uiso 1 1 calc R U . . .
H64C_2 H 0.135804 1.343679 0.409882 0.385 Uiso 1 1 calc R U . . .
C65_2 C 0.0265(10) 1.3056(8) 0.4100(9) 0.222(10) Uani 1 1 d . U . . .
H65A_2 H 0.015084 1.342907 0.413592 0.333 Uiso 1 1 calc R U . . .
H65B_2 H 0.015072 1.290043 0.437093 0.333 Uiso 1 1 calc R U . . .
H65C_2 H 0.004148 1.298970 0.385834 0.333 Uiso 1 1 calc R U . . .
C66_2 C 0.1290(13) 1.2761(7) 0.3504(8) 0.233(11) Uani 1 1 d . U . . .
H66A_2 H 0.093106 1.286670 0.331734 0.350 Uiso 1 1 calc R U . . .
H66B_2 H 0.155521 1.240627 0.343649 0.350 Uiso 1 1 calc R U . . .
H66C_2 H 0.153298 1.299224 0.344825 0.350 Uiso 1 1 calc R U . . .
O67_2 O 0.3081(3) 0.7917(3) 0.48372(19) 0.0750(18) Uani 1 1 d . U . . .
C68_2 C 0.3320(6) 0.7436(4) 0.4620(3) 0.079(2) Uani 1 1 d . U . . .
C69_2 C 0.3777(6) 0.7342(4) 0.4267(3) 0.089(3) Uani 1 1 d . U . . .
H69_2 H 0.394291 0.759893 0.415869 0.107 Uiso 1 1 calc R U . . .
C70_2 C 0.3975(7) 0.6836(5) 0.4084(4) 0.103(3) Uani 1 1 d . U . . .
H70_2 H 0.427634 0.676745 0.384346 0.124 Uiso 1 1 calc R U . . .
C71_2 C 0.3770(7) 0.6451(5) 0.4224(4) 0.102(3) Uani 1 1 d . U . . .
C72_2 C 0.3275(8) 0.6559(5) 0.4567(4) 0.109(4) Uani 1 1 d . U . . .
H72_2 H 0.309478 0.630547 0.465726 0.131 Uiso 1 1 calc R U . . .
C73_2 C 0.3058(6) 0.7064(4) 0.4773(4) 0.090(3) Uani 1 1 d . U . . .
H73_2 H 0.274547 0.713913 0.500601 0.109 Uiso 1 1 calc R U . . .
C74_2 C 0.4006(11) 0.5876(6) 0.4031(5) 0.154(6) Uani 1 1 d . U . . .
C75_2 C 0.4716(10) 0.5649(8) 0.4072(7) 0.266(12) Uani 1 1 d D U . . .
H75A_2 H 0.489962 0.538483 0.384941 0.398 Uiso 1 1 calc R U . . .
H75B_2 H 0.480486 0.549365 0.436396 0.398 Uiso 1 1 calc R U . . .
H75C_2 H 0.489664 0.592424 0.402736 0.398 Uiso 1 1 calc R U . . .
C76_2 C 0.3661(14) 0.5527(6) 0.4240(6) 0.255(11) Uani 1 1 d D U . . .
H76A_2 H 0.331310 0.554071 0.406121 0.382 Uiso 1 1 calc R U . . .
H76B_2 H 0.349765 0.564558 0.453570 0.382 Uiso 1 1 calc R U . . .
H76C_2 H 0.395211 0.517067 0.425555 0.382 Uiso 1 1 calc R U . . .
C77_2 C 0.3847(9) 0.5983(6) 0.3519(4) 0.162(7) Uani 1 1 d D U . . .
H77A_2 H 0.419217 0.575380 0.333585 0.242 Uiso 1 1 calc R U . . .
H77B_2 H 0.379270 0.634297 0.344170 0.242 Uiso 1 1 calc R U . . .
H77C_2 H 0.346008 0.591552 0.347173 0.242 Uiso 1 1 calc R U . . .
O78_2 O 0.4139(3) 0.8105(3) 0.4917(2) 0.091(2) Uani 1 1 d . U . . .
C79_2 C 0.4805(5) 0.7932(4) 0.4883(3) 0.072(2) Uani 1 1 d . U . . .
C80_2 C 0.5111(5) 0.7402(4) 0.4895(4) 0.089(3) Uani 1 1 d . U . . .
H80_2 H 0.487513 0.717627 0.492512 0.107 Uiso 1 1 calc R U . . .
C81_2 C 0.5768(6) 0.7197(5) 0.4863(5) 0.109(4) Uani 1 1 d . U . . .
H81_2 H 0.597458 0.683455 0.488337 0.131 Uiso 1 1 calc R U . . .
C82_2 C 0.6122(6) 0.7527(5) 0.4801(5) 0.114(4) Uani 1 1 d . U . . .
C83_2 C 0.5802(7) 0.8064(5) 0.4766(5) 0.112(4) Uani 1 1 d . U . . .
H83_2 H 0.602557 0.829488 0.470183 0.134 Uiso 1 1 calc R U . . .
C84_2 C 0.5164(6) 0.8246(5) 0.4827(4) 0.095(3) Uani 1 1 d . U . . .
H84_2 H 0.495695 0.860850 0.482999 0.114 Uiso 1 1 calc R U . . .
C85_2 C 0.6868(8) 0.7322(8) 0.4767(7) 0.152(5) Uani 1 1 d . U . . .
C86_2 C 0.7085(10) 0.7020(14) 0.4364(8) 0.316(15) Uani 1 1 d . U . . .
H86A_2 H 0.705588 0.725550 0.411140 0.473 Uiso 1 1 calc R U . . .
H86B_2 H 0.682212 0.680945 0.432479 0.473 Uiso 1 1 calc R U . . .
H86C_2 H 0.752120 0.679460 0.438679 0.473 Uiso 1 1 calc R U . . .
C87_2 C 0.7127(10) 0.6827(9) 0.5145(9) 0.210(8) Uani 1 1 d . U . . .
H87A_2 H 0.708561 0.651249 0.503382 0.315 Uiso 1 1 calc R U . . .
H87B_2 H 0.687596 0.692108 0.542132 0.315 Uiso 1 1 calc R U . . .
H87C_2 H 0.756812 0.676662 0.519503 0.315 Uiso 1 1 calc R U . . .
C88_2 C 0.7147(8) 0.7727(8) 0.4957(6) 0.151(5) Uani 1 1 d . U . . .
H88A_2 H 0.759846 0.756108 0.498656 0.226 Uiso 1 1 calc R U . . .
H88B_2 H 0.694128 0.784188 0.524527 0.226 Uiso 1 1 calc R U . . .
H88C_2 H 0.707134 0.802492 0.475688 0.226 Uiso 1 1 calc R U . . .
N1_3 N 0.3371(3) 1.0065(3) 0.8472(3) 0.0615(17) Uani 1 1 d . U . . .
C2_3 C 0.3223(5) 1.0384(4) 0.8114(4) 0.072(2) Uani 1 1 d . U . . .
H2_3 H 0.337723 1.024915 0.783193 0.087 Uiso 1 1 calc R U . . .
C3_3 C 0.2831(5) 1.0929(5) 0.8153(4) 0.093(3) Uani 1 1 d . U . . .
H3_3 H 0.271262 1.114547 0.790216 0.112 Uiso 1 1 calc R U . . .
C4_3 C 0.2641(6) 1.1114(5) 0.8576(4) 0.103(4) Uani 1 1 d . U . . .
H4_3 H 0.239564 1.146714 0.861295 0.124 Uiso 1 1 calc R U . . .
C5_3 C 0.2806(6) 1.0786(4) 0.8954(4) 0.089(3) Uani 1 1 d . U . . .
H5_3 H 0.266023 1.091170 0.924026 0.107 Uiso 1 1 calc R U . . .
C6_3 C 0.3185(4) 1.0277(4) 0.8889(3) 0.064(2) Uani 1 1 d . U . . .
C7_3 C 0.3407(4) 0.9911(4) 0.9247(3) 0.065(2) Uani 1 1 d . U . . .
C8_3 C 0.3257(4) 1.0019(4) 0.9695(3) 0.077(3) Uani 1 1 d . U . . .
H8_3 H 0.299063 1.035266 0.978189 0.092 Uiso 1 1 calc R U . . .
C9_3 C 0.3499(5) 0.9635(5) 1.0015(4) 0.087(3) Uani 1 1 d . U . . .
H9_3 H 0.337980 0.970695 1.031560 0.105 Uiso 1 1 calc R U . . .
C10_3 C 0.3914(5) 0.9149(5) 0.9894(4) 0.089(3) Uani 1 1 d . U . . .
H10_3 H 0.410889 0.889515 1.010699 0.107 Uiso 1 1 calc R U . . .
C11_3 C 0.4032(4) 0.9053(4) 0.9441(3) 0.071(2) Uani 1 1 d . U . . .
H11_3 H 0.428263 0.871348 0.935658 0.086 Uiso 1 1 calc R U . . .
N12_3 N 0.3819(3) 0.9400(3) 0.9123(2) 0.0621(17) Uani 1 1 d . U . . .
N13_3 N 0.5492(4) 0.9870(3) 0.7878(2) 0.0663(18) Uani 1 1 d . U . . .
C14_3 C 0.5179(5) 1.0230(4) 0.7591(3) 0.073(2) Uani 1 1 d . U . . .
H14_3 H 0.486065 1.017018 0.743928 0.088 Uiso 1 1 calc R U . . .
C15_3 C 0.5300(5) 1.0696(5) 0.7505(4) 0.084(3) Uani 1 1 d . U . . .
H15_3 H 0.505392 1.095503 0.731394 0.101 Uiso 1 1 calc R U . . .
C16_3 C 0.5802(6) 1.0757(5) 0.7715(4) 0.095(3) Uani 1 1 d . U . . .
H16_3 H 0.591806 1.105241 0.764707 0.113 Uiso 1 1 calc R U . . .
C17_3 C 0.6128(5) 1.0398(5) 0.8017(3) 0.084(3) Uani 1 1 d . U . . .
H17_3 H 0.646263 1.044637 0.815835 0.100 Uiso 1 1 calc R U . . .
C18_3 C 0.5955(5) 0.9953(4) 0.8112(3) 0.068(2) Uani 1 1 d . U . . .
C19_3 C 0.6252(4) 0.9566(4) 0.8448(3) 0.068(2) Uani 1 1 d . U . . .
C20_3 C 0.6706(5) 0.9589(5) 0.8722(4) 0.088(3) Uani 1 1 d . U . . .
H20_3 H 0.687776 0.985810 0.868474 0.105 Uiso 1 1 calc R U . . .
C21_3 C 0.6912(5) 0.9207(5) 0.9062(4) 0.095(3) Uani 1 1 d . U . . .
H21_3 H 0.721189 0.922877 0.925472 0.114 Uiso 1 1 calc R U . . .
C22_3 C 0.6673(6) 0.8803(5) 0.9109(4) 0.094(3) Uani 1 1 d . U . . .
H22_3 H 0.681198 0.854020 0.932633 0.113 Uiso 1 1 calc R U . . .
C23_3 C 0.6197(5) 0.8802(4) 0.8809(3) 0.075(2) Uani 1 1 d . U . . .
H23_3 H 0.601779 0.853715 0.883991 0.090 Uiso 1 1 calc R U . . .
N24_3 N 0.6004(4) 0.9165(3) 0.8488(3) 0.0697(19) Uani 1 1 d . U . . .
N25_3 N 0.8340(4) 0.0563(3) 0.9194(2) 0.0695(19) Uani 1 1 d . U . . .
C26_3 C 0.8285(5) 0.0939(4) 0.9506(4) 0.083(3) Uani 1 1 d . U . . .
H26_3 H 0.830754 0.126243 0.940531 0.100 Uiso 1 1 calc R U . . .
C27_3 C 0.8203(6) 0.0866(5) 0.9941(3) 0.088(3) Uani 1 1 d . U . . .
H27_3 H 0.817434 0.112787 1.014276 0.106 Uiso 1 1 calc R U . . .
C28_3 C 0.8160(6) 0.0382(5) 1.0087(4) 0.093(3) Uani 1 1 d . U . . .
H28_3 H 0.808398 0.032315 1.038965 0.112 Uiso 1 1 calc R U . . .
C29_3 C 0.8229(5) -0.0017(4) 0.9780(3) 0.075(2) Uani 1 1 d . U . . .
H29_3 H 0.821704 -0.034487 0.987652 0.090 Uiso 1 1 calc R U . . .
C30_3 C 0.8316(4) 0.0092(4) 0.9334(3) 0.065(2) Uani 1 1 d . U . . .
C31_3 C 0.8463(4) -0.0309(4) 0.8974(3) 0.061(2) Uani 1 1 d . U . . .
C32_3 C 0.8522(5) -0.0829(4) 0.9054(4) 0.075(2) Uani 1 1 d . U . . .
H32_3 H 0.846068 -0.094214 0.934503 0.091 Uiso 1 1 calc R U . . .
C33_3 C 0.8663(6) -0.1165(5) 0.8730(4) 0.093(3) Uani 1 1 d . U . . .
H33_3 H 0.872174 -0.151740 0.879343 0.111 Uiso 1 1 calc R U . . .
C34_3 C 0.8723(6) -0.1004(5) 0.8301(4) 0.093(3) Uani 1 1 d . U . . .
H34_3 H 0.879796 -0.123215 0.806263 0.112 Uiso 1 1 calc R U . . .
C35_3 C 0.8666(5) -0.0473(4) 0.8239(4) 0.083(3) Uani 1 1 d . U . . .
H35_3 H 0.872774 -0.034775 0.795223 0.099 Uiso 1 1 calc R U . . .
N36_3 N 0.8527(3) -0.0144(3) 0.8578(2) 0.0625(17) Uani 1 1 d . U . . .
N37_3 N 1.0273(3) 0.0898(3) 0.8545(3) 0.0652(19) Uani 1 1 d . U . . .
C38_3 C 1.0146(5) 0.1222(4) 0.8918(3) 0.067(2) Uani 1 1 d . U . . .
H38_3 H 0.973134 0.145112 0.897553 0.081 Uiso 1 1 calc R U . . .
C39_3 C 1.0600(5) 0.1216(4) 0.9199(3) 0.071(2) Uani 1 1 d . U . . .
H39_3 H 1.051041 0.146157 0.942560 0.086 Uiso 1 1 calc R U . . .
C40_3 C 1.1201(5) 0.0838(4) 0.9141(3) 0.074(3) Uani 1 1 d . U . . .
H40_3 H 1.151409 0.082045 0.933812 0.089 Uiso 1 1 calc R U . . .
C41_3 C 1.1341(4) 0.0485(4) 0.8794(3) 0.068(2) Uani 1 1 d . U . . .
H41_3 H 1.174694 0.023474 0.875302 0.082 Uiso 1 1 calc R U . . .
C42_3 C 1.0864(4) 0.0512(4) 0.8507(3) 0.065(2) Uani 1 1 d . U . . .
C43_3 C 1.0919(4) 0.0169(4) 0.8135(3) 0.060(2) Uani 1 1 d . U . . .
C44_3 C 1.1471(4) -0.0269(4) 0.8034(3) 0.075(3) Uani 1 1 d . U . . .
H44_3 H 1.183719 -0.031416 0.818576 0.090 Uiso 1 1 calc R U . . .
C45_3 C 1.1487(5) -0.0624(4) 0.7727(3) 0.080(3) Uani 1 1 d . U . . .
H45_3 H 1.184531 -0.092346 0.767970 0.096 Uiso 1 1 calc R U . . .
C46_3 C 1.0944(5) -0.0527(4) 0.7483(4) 0.083(3) Uani 1 1 d . U . . .
H46_3 H 1.095279 -0.074110 0.724476 0.100 Uiso 1 1 calc R U . . .
C47_3 C 1.0392(5) -0.0108(4) 0.7597(3) 0.076(3) Uani 1 1 d . U . . .
H47_3 H 1.001647 -0.007019 0.745915 0.091 Uiso 1 1 calc R U . . .
N48_3 N 1.0389(3) 0.0247(3) 0.7908(2) 0.0624(19) Uani 1 1 d . U . . .
O1_4 O 0.9931(6) -0.0162(5) 0.8929(4) 0.169(5) Uiso 1 1 d D U . . .
C2_4 C 1.0235(11) -0.0685(7) 0.8784(6) 0.178(8) Uiso 1 1 d D U . . .
H2A_4 H 1.065097 -0.072415 0.863931 0.213 Uiso 1 1 calc R U . . .
H2AB_4 H 0.997932 -0.077378 0.857135 0.213 Uiso 1 1 calc R U . . .
C3_4 C 1.0310(12) -0.1046(7) 0.9194(7) 0.202(9) Uiso 1 1 d D U . . .
H3A_4 H 1.075441 -0.126089 0.922452 0.242 Uiso 1 1 calc R U . . .
H3AB_4 H 1.005792 -0.127440 0.917880 0.242 Uiso 1 1 calc R U . . .
C4_4 C 1.0046(12) -0.0638(8) 0.9605(6) 0.211(10) Uiso 1 1 d D U . . .
H4A_4 H 0.962214 -0.062463 0.971546 0.254 Uiso 1 1 calc R U . . .
H4AB_4 H 1.033153 -0.073658 0.984892 0.254 Uiso 1 1 calc R U . . .
C5_4 C 1.0033(9) -0.0103(6) 0.9388(5) 0.144(6) Uiso 1 1 d D U . . .
H5A_4 H 0.968747 0.018756 0.952199 0.173 Uiso 1 1 calc R U . . .
H5AB_4 H 1.043464 -0.004564 0.941733 0.173 Uiso 1 1 calc R U . . .
O6_4 O 0.4686(4) 1.0147(4) 0.8909(3) 0.113(3) Uiso 1 1 d D U . . .
C7_4 C 0.4959(6) 1.0080(5) 0.9335(4) 0.110(4) Uiso 1 1 d D U . . .
H7A_4 H 0.541485 1.001486 0.929517 0.132 Uiso 1 1 calc R U . . .
H7AB_4 H 0.489639 0.977952 0.949271 0.132 Uiso 1 1 calc R U . . .
C8_4 C 0.4628(8) 1.0591(5) 0.9612(4) 0.136(5) Uiso 1 1 d D U . . .
H8A_4 H 0.493561 1.068404 0.977573 0.163 Uiso 1 1 calc R U . . .
H8AB_4 H 0.429440 1.055255 0.982035 0.163 Uiso 1 1 calc R U . . .
C9_4 C 0.4343(7) 1.1011(5) 0.9232(4) 0.123(5) Uiso 1 1 d D U . . .
H9A_4 H 0.387984 1.115082 0.926516 0.148 Uiso 1 1 calc R U . . .
H9AB_4 H 0.450809 1.129998 0.923550 0.148 Uiso 1 1 calc R U . . .
C10_4 C 0.4574(7) 1.0688(5) 0.8793(4) 0.108(4) Uiso 1 1 d D U . . .
H10A_4 H 0.425061 1.080824 0.857480 0.130 Uiso 1 1 calc R U . . .
H10B_4 H 0.496451 1.073287 0.866634 0.130 Uiso 1 1 calc R U . . .
O11_4 O 0.6001(12) 0.9291(10) 0.5012(9) 0.305(11) Uiso 1 1 d D U . . .
C12_4 C 0.585(2) 0.9846(14) 0.4894(9) 0.39(2) Uiso 1 1 d D U . . .
H12A_4 H 0.541756 0.999801 0.480154 0.470 Uiso 1 1 calc R U . . .
H12B_4 H 0.614223 0.988980 0.465164 0.470 Uiso 1 1 calc R U . . .
C13_4 C 0.5938(18) 1.0108(11) 0.5320(12) 0.310(16) Uiso 1 1 d D U . . .
H13A_4 H 0.557685 1.042685 0.538068 0.372 Uiso 1 1 calc R U . . .
H13B_4 H 0.632687 1.019456 0.529321 0.372 Uiso 1 1 calc R U . . .
C14_4 C 0.5977(17) 0.9663(14) 0.5710(8) 0.300(15) Uiso 1 1 d D U . . .
H14A_4 H 0.641088 0.950131 0.580355 0.360 Uiso 1 1 calc R U . . .
H14B_4 H 0.569673 0.981294 0.596819 0.360 Uiso 1 1 calc R U . . .
C15_4 C 0.5750(17) 0.9255(12) 0.5476(10) 0.310(16) Uiso 1 1 d D U . . .
H15A_4 H 0.593493 0.890288 0.560164 0.372 Uiso 1 1 calc R U . . .
H15B_4 H 0.528735 0.935571 0.549407 0.372 Uiso 1 1 calc R U . . .
O16_4 O 0.8837(8) 0.3303(6) 0.9051(5) 0.209(6) Uiso 1 1 d D U . . .
C17_4 C 0.8457(11) 0.3674(7) 0.9397(6) 0.187(8) Uiso 1 1 d D U . . .
H17A_4 H 0.872333 0.367817 0.963942 0.225 Uiso 1 1 calc R U . . .
H17B_4 H 0.810596 0.356603 0.951825 0.225 Uiso 1 1 calc R U . . .
C18_4 C 0.8190(9) 0.4240(6) 0.9177(5) 0.143(6) Uiso 1 1 d D U . . .
H18A_4 H 0.838614 0.447654 0.929043 0.172 Uiso 1 1 calc R U . . .
H18B_4 H 0.772898 0.439209 0.922520 0.172 Uiso 1 1 calc R U . . .
C19_4 C 0.8392(8) 0.4118(5) 0.8668(5) 0.135(5) Uiso 1 1 d D U . . .
H19A_4 H 0.803946 0.429694 0.848111 0.162 Uiso 1 1 calc R U . . .
H19B_4 H 0.875298 0.422777 0.857439 0.162 Uiso 1 1 calc R U . . .
C20_4 C 0.8573(6) 0.3518(5) 0.8642(4) 0.102(4) Uiso 1 1 d D U . . .
H20A_4 H 0.819790 0.342502 0.859681 0.122 Uiso 1 1 calc R U . . .
H20B_4 H 0.888347 0.338339 0.839438 0.122 Uiso 1 1 calc R U . . .
N1_5 N 0.2306(4) 0.9011(3) 0.8765(2) 0.115(3) Uiso 1 1 d D U . . .
O2_5 O 0.2495(4) 0.8678(3) 0.8463(2) 0.097(2) Uiso 1 1 d D U . . .
O3_5 O 0.2548(4) 0.9333(3) 0.8827(2) 0.095(2) Uiso 1 1 d D U . . .
O4_5 O 0.1826(6) 0.8990(5) 0.9013(4) 0.184(5) Uiso 1 1 d D U . . .
N5_5 N 0.2420(4) 0.8575(3) 0.6363(2) 0.111(3) Uiso 1 1 d D U . . .
O6_5 O 0.2673(8) 0.8056(5) 0.6153(5) 0.246(8) Uiso 1 1 d D U . . .
O7_5 O 0.1957(7) 0.8879(7) 0.6337(6) 0.46(2) Uiso 1 1 d D U . . .
O8_5 O 0.2878(5) 0.8649(5) 0.6627(4) 0.151(4) Uiso 1 1 d D U . . .
N9_5 N 0.7780(3) 0.8532(2) -0.00419(19) 0.081(2) Uiso 1 1 d D U . . .
O10_5 O 0.8105(4) 0.8198(4) -0.0401(3) 0.116(3) Uiso 1 1 d D U . . .
O11_5 O 0.7314(5) 0.8541(4) 0.0127(3) 0.143(4) Uiso 1 1 d D U . . .
O12_5 O 0.8093(4) 0.8843(3) 0.0079(2) 0.097(2) Uiso 1 1 d D U . . .
N13_5 N 0.6158(2) 0.78608(19) 0.63256(18) 0.0408(12) Uiso 1 1 d D U . . .
O14_5 O 0.5971(7) 0.7884(6) 0.6816(4) 0.214(6) Uiso 1 1 d D U . . .
O15_5 O 0.6465(7) 0.8023(6) 0.6140(7) 0.437(19) Uiso 1 1 d D U . . .
O16_5 O 0.5819(7) 0.7558(6) 0.6150(5) 0.220(7) Uiso 1 1 d D 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
PD1 N24_3 1.981(7) . ?
PD1 N1_2 1.995(7) . ?
PD1 N2_1 1.997(8) . ?
PD1 N13_3 2.011(8) . ?
PD1 PD2 3.1614(9) . ?
PD2 N1_1 1.974(7) . ?
PD2 N12_3 1.974(7) . ?
PD2 N2_2 1.978(7) . ?
PD2 N1_3 2.001(7) . ?
PD3 N48_3 1.983(6) . ?
PD3 N37_3 1.985(7) . ?
PD3 N38_2 2.000(7) 2_666 ?
PD3 N39_1 2.001(6) . ?
PD3 PD4 3.1558(10) . ?
PD4 N39_2 1.968(7) 2_666 ?
PD4 N38_1 2.022(7) . ?
PD4 N25_3 2.022(7) . ?
PD4 N36_3 2.034(8) . ?
N1_1 N2_1 1.344(11) . ?
N1_1 C5_1 1.401(13) . ?
N2_1 C3_1 1.371(11) . ?
C3_1 C4_1 1.371(14) . ?
C3_1 C6_1 1.490(13) . ?
C4_1 C5_1 1.402(13) . ?
C4_1 N8_1 1.405(12) . ?
C5_1 C7_1 1.510(14) . ?
C6_1 H6A_1 0.9600 . ?
C6_1 H6AB_1 0.9600 . ?
C6_1 H6AC_1 0.9600 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7AB_1 0.9600 . ?
C7_1 H7AC_1 0.9600 . ?
N8_1 C10_1 1.374(11) . ?
N8_1 C9_1 1.409(13) . ?
C9_1 O11_1 1.232(11) . ?
C9_1 C16_1 1.500(14) . ?
C10_1 O12_1 1.211(12) . ?
C10_1 C15_1 1.468(14) . ?
C13_1 O78_1 1.390(11) . ?
C13_1 C14_1 1.392(14) . ?
C13_1 C28_1 1.400(14) . ?
C14_1 C15_1 1.344(12) . ?
C14_1 H14_1 0.9300 . ?
C15_1 C25_1 1.386(14) . ?
C16_1 C17_1 1.377(14) . ?
C16_1 C25_1 1.437(13) . ?
C17_1 C18_1 1.375(14) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C27_1 1.361(12) . ?
C18_1 O45_1 1.377(11) . ?
C19_1 O56_1 1.362(10) . ?
C19_1 C29_1 1.390(14) . ?
C19_1 C20_1 1.425(13) . ?
C20_1 C21_1 1.327(12) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C32_1 1.389(15) . ?
C21_1 C34_1 1.499(13) . ?
C22_1 C23_1 1.410(16) . ?
C22_1 C35_1 1.452(14) . ?
C22_1 C32_1 1.456(13) . ?
C23_1 C24_1 1.407(15) . ?
C23_1 H23_1 0.9300 . ?
C24_1 O67_1 1.343(13) . ?
C24_1 C30_1 1.377(13) . ?
C25_1 C26_1 1.435(14) . ?
C26_1 C28_1 1.420(12) . ?
C26_1 C27_1 1.449(14) . ?
C27_1 C29_1 1.465(14) . ?
C28_1 C30_1 1.427(13) . ?
C29_1 C31_1 1.450(11) . ?
C30_1 C31_1 1.430(14) . ?
C31_1 C32_1 1.396(13) . ?
N33_1 C35_1 1.384(14) . ?
N33_1 C34_1 1.436(11) . ?
N33_1 C41_1 1.447(11) . ?
C34_1 O36_1 1.181(12) . ?
C35_1 O37_1 1.228(11) . ?
N38_1 C42_1 1.322(10) . ?
N38_1 N39_1 1.350(10) . ?
N39_1 C40_1 1.307(11) . ?
C40_1 C41_1 1.367(12) . ?
C40_1 C44_1 1.526(14) . ?
C41_1 C42_1 1.360(13) . ?
C42_1 C43_1 1.499(13) . ?
C43_1 H43A_1 0.9600 . ?
C43_1 H43B_1 0.9600 . ?
C43_1 H43C_1 0.9600 . ?
C44_1 H44A_1 0.9600 . ?
C44_1 H44B_1 0.9600 . ?
C44_1 H44C_1 0.9600 . ?
O45_1 C46_1 1.440(11) . ?
C46_1 C51_1 1.335(14) . ?
C46_1 C47_1 1.343(16) . ?
C47_1 C48_1 1.363(15) . ?
C47_1 H47_1 0.9300 . ?
C48_1 C49_1 1.383(17) . ?
C48_1 H48_1 0.9300 . ?
C49_1 C50_1 1.433(17) . ?
C49_1 C52_1 1.510(17) . ?
C50_1 C51_1 1.355(13) . ?
C50_1 H50_1 0.9300 . ?
C51_1 H51_1 0.9300 . ?
C52_1 C55_1 1.58(3) . ?
C52_1 C54_1 1.60(2) . ?
C52_1 C53_1 1.60(2) . ?
C53_1 H53A_1 0.9600 . ?
C53_1 H53B_1 0.9600 . ?
C53_1 H53C_1 0.9600 . ?
C54_1 H54A_1 0.9600 . ?
C54_1 H54B_1 0.9600 . ?
C54_1 H54C_1 0.9600 . ?
C55_1 H55A_1 0.9600 . ?
C55_1 H55B_1 0.9600 . ?
C55_1 H55C_1 0.9600 . ?
O56_1 C57_1 1.410(11) . ?
C57_1 C58_1 1.346(13) . ?
C57_1 C62_1 1.356(14) . ?
C58_1 C59_1 1.332(14) . ?
C58_1 H58_1 0.9300 . ?
C59_1 C60_1 1.356(16) . ?
C59_1 H59_1 0.9300 . ?
C60_1 C61_1 1.408(16) . ?
C60_1 C63_1 1.582(18) . ?
C61_1 C62_1 1.363(15) . ?
C61_1 H61_1 0.9300 . ?
C62_1 H62_1 0.9300 . ?
C63_1 C65_1 1.55(2) . ?
C63_1 C66_1 1.56(2) . ?
C63_1 C64_1 1.57(2) . ?
C64_1 H64A_1 0.9600 . ?
C64_1 H64B_1 0.9600 . ?
C64_1 H64C_1 0.9600 . ?
C65_1 H65A_1 0.9600 . ?
C65_1 H65B_1 0.9600 . ?
C65_1 H65C_1 0.9600 . ?
C66_1 H66A_1 0.9600 . ?
C66_1 H66B_1 0.9600 . ?
C66_1 H66C_1 0.9600 . ?
O67_1 C68_1 1.393(13) . ?
C68_1 C69_1 1.3900 . ?
C68_1 C73_1 1.3900 . ?
C69_1 C70_1 1.3900 . ?
C69_1 H69_1 0.9300 . ?
C70_1 C71_1 1.3900 . ?
C70_1 H70_1 0.9300 . ?
C71_1 C72_1 1.3900 . ?
C71_1 C74_1 1.63(3) . ?
C72_1 C73_1 1.3900 . ?
C72_1 H72_1 0.9300 . ?
C73_1 H73_1 0.9300 . ?
C74_1 C76_1 1.58(2) . ?
C74_1 C75_1 1.58(2) . ?
C74_1 C77_1 1.58(2) . ?
C75_1 H75A_1 0.9600 . ?
C75_1 H75B_1 0.9600 . ?
C75_1 H75C_1 0.9600 . ?
C76_1 H76A_1 0.9600 . ?
C76_1 H76B_1 0.9600 . ?
C76_1 H76C_1 0.9600 . ?
C77_1 H77A_1 0.9600 . ?
C77_1 H77B_1 0.9600 . ?
C77_1 H77C_1 0.9600 . ?
O78_1 C79_1 1.441(13) . ?
C79_1 C84_1 1.33(2) . ?
C79_1 C80_1 1.394(19) . ?
C80_1 C81_1 1.398(18) . ?
C80_1 H80_1 0.9300 . ?
C81_1 C82_1 1.35(2) . ?
C81_1 H81_1 0.9300 . ?
C82_1 C83_1 1.40(2) . ?
C82_1 C85_1 1.549(19) . ?
C83_1 C84_1 1.346(18) . ?
C83_1 H83_1 0.9300 . ?
C84_1 H84_1 0.9300 . ?
C85_1 C86_1 1.42(2) . ?
C85_1 C87_1 1.42(3) . ?
C85_1 C88_1 1.55(3) . ?
C86_1 H86A_1 0.9600 . ?
C86_1 H86B_1 0.9600 . ?
C86_1 H86C_1 0.9600 . ?
C87_1 H87A_1 0.9600 . ?
C87_1 H87B_1 0.9600 . ?
C87_1 H87C_1 0.9600 . ?
C88_1 H88A_1 0.9600 . ?
C88_1 H88B_1 0.9600 . ?
C88_1 H88C_1 0.9600 . ?
N1_2 N2_2 1.354(10) . ?
N1_2 C5_2 1.381(11) . ?
N2_2 C3_2 1.324(10) . ?
C3_2 C4_2 1.397(13) . ?
C3_2 C6_2 1.516(13) . ?
C4_2 C5_2 1.344(12) . ?
C4_2 N8_2 1.443(11) . ?
C5_2 C7_2 1.489(13) . ?
C6_2 H6A_2 0.9600 . ?
C6_2 H6AB_2 0.9600 . ?
C6_2 H6AC_2 0.9600 . ?
C7_2 H7A_2 0.9600 . ?
C7_2 H7AB_2 0.9600 . ?
C7_2 H7AC_2 0.9600 . ?
N8_2 C10_2 1.378(10) . ?
N8_2 C9_2 1.402(12) . ?
C9_2 O11_2 1.243(10) . ?
C9_2 C16_2 1.497(11) . ?
C10_2 O12_2 1.223(11) . ?
C10_2 C15_2 1.473(11) . ?
C13_2 C14_2 1.376(12) . ?
C13_2 C28_2 1.396(13) . ?
C13_2 O78_2 1.401(9) . ?
C14_2 C15_2 1.391(11) . ?
C14_2 H14_2 0.9300 . ?
C15_2 C25_2 1.434(12) . ?
C16_2 C17_2 1.358(12) . ?
C16_2 C25_2 1.392(11) . ?
C17_2 C18_2 1.407(12) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C27_2 1.365(11) . ?
C18_2 O45_2 1.369(11) . ?
C19_2 O56_2 1.305(11) . ?
C19_2 C20_2 1.387(12) . ?
C19_2 C29_2 1.424(14) . ?
C20_2 C21_2 1.350(12) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C32_2 1.379(14) . ?
C21_2 C34_2 1.465(12) . ?
C22_2 C23_2 1.371(14) . ?
C22_2 C32_2 1.441(12) . ?
C22_2 C35_2 1.461(12) . ?
C23_2 C24_2 1.378(12) . ?
C23_2 H23_2 0.9300 . ?
C24_2 C30_2 1.396(12) . ?
C24_2 O67_2 1.404(12) . ?
C25_2 C26_2 1.384(11) . ?
C26_2 C27_2 1.401(13) . ?
C26_2 C28_2 1.421(11) . ?
C27_2 C29_2 1.502(12) . ?
C28_2 C30_2 1.462(12) . ?
C29_2 C31_2 1.424(12) . ?
C30_2 C31_2 1.390(13) . ?
C31_2 C32_2 1.426(11) . ?
N33_2 C34_2 1.398(12) . ?
N33_2 C41_2 1.415(11) . ?
N33_2 C35_2 1.419(14) . ?
C34_2 O36_2 1.226(13) . ?
C35_2 O37_2 1.235(11) . ?
N38_2 C42_2 1.383(11) . ?
N38_2 N39_2 1.395(11) . ?
N38_2 PD3 2.000(7) 2_666 ?
N39_2 C40_2 1.354(10) . ?
N39_2 PD4 1.968(7) 2_666 ?
C40_2 C41_2 1.403(14) . ?
C40_2 C43_2 1.448(13) . ?
C41_2 C42_2 1.370(12) . ?
C42_2 C44_2 1.491(14) . ?
C43_2 H43A_2 0.9600 . ?
C43_2 H43B_2 0.9600 . ?
C43_2 H43C_2 0.9600 . ?
C44_2 H44A_2 0.9600 . ?
C44_2 H44B_2 0.9600 . ?
C44_2 H44C_2 0.9600 . ?
O45_2 C46_2 1.393(10) . ?
C46_2 C51_2 1.346(13) . ?
C46_2 C47_2 1.377(15) . ?
C47_2 C48_2 1.373(14) . ?
C47_2 H47_2 0.9300 . ?
C48_2 C49_2 1.410(15) . ?
C48_2 H48_2 0.9300 . ?
C49_2 C50_2 1.337(16) . ?
C49_2 C52_2 1.578(17) . ?
C50_2 C51_2 1.376(14) . ?
C50_2 H50_2 0.9300 . ?
C51_2 H51_2 0.9300 . ?
C52_2 C55_2 1.44(3) . ?
C52_2 C54_2 1.54(2) . ?
C52_2 C53_2 1.61(3) . ?
C53_2 H53A_2 0.9600 . ?
C53_2 H53B_2 0.9600 . ?
C53_2 H53C_2 0.9600 . ?
C54_2 H54A_2 0.9600 . ?
C54_2 H54B_2 0.9600 . ?
C54_2 H54C_2 0.9600 . ?
C55_2 H55A_2 0.9600 . ?
C55_2 H55B_2 0.9600 . ?
C55_2 H55C_2 0.9600 . ?
O56_2 C57_2 1.369(12) . ?
C57_2 C58_2 1.401(16) . ?
C57_2 C62_2 1.411(15) . ?
C58_2 C59_2 1.374(18) . ?
C58_2 H58_2 0.9300 . ?
C59_2 C60_2 1.360(19) . ?
C59_2 H59_2 0.9300 . ?
C60_2 C61_2 1.424(17) . ?
C60_2 C63_2 1.53(2) . ?
C61_2 C62_2 1.390(16) . ?
C61_2 H61_2 0.9300 . ?
C62_2 H62_2 0.9300 . ?
C63_2 C66_2 1.50(2) . ?
C63_2 C64_2 1.60(3) . ?
C63_2 C65_2 1.67(3) . ?
C64_2 H64A_2 0.9600 . ?
C64_2 H64B_2 0.9600 . ?
C64_2 H64C_2 0.9600 . ?
C65_2 H65A_2 0.9600 . ?
C65_2 H65B_2 0.9600 . ?
C65_2 H65C_2 0.9600 . ?
C66_2 H66A_2 0.9600 . ?
C66_2 H66B_2 0.9600 . ?
C66_2 H66C_2 0.9600 . ?
O67_2 C68_2 1.395(11) . ?
C68_2 C73_2 1.375(16) . ?
C68_2 C69_2 1.385(16) . ?
C69_2 C70_2 1.407(15) . ?
C69_2 H69_2 0.9300 . ?
C70_2 C71_2 1.316(19) . ?
C70_2 H70_2 0.9300 . ?
C71_2 C72_2 1.42(2) . ?
C71_2 C74_2 1.578(17) . ?
C72_2 C73_2 1.430(15) . ?
C72_2 H72_2 0.9300 . ?
C73_2 H73_2 0.9300 . ?
C74_2 C75_2 1.50(3) . ?
C74_2 C76_2 1.50(3) . ?
C74_2 C77_2 1.59(2) . ?
C75_2 H75A_2 0.9600 . ?
C75_2 H75B_2 0.9600 . ?
C75_2 H75C_2 0.9600 . ?
C76_2 H76A_2 0.9600 . ?
C76_2 H76B_2 0.9600 . ?
C76_2 H76C_2 0.9600 . ?
C77_2 H77A_2 0.9600 . ?
C77_2 H77B_2 0.9600 . ?
C77_2 H77C_2 0.9600 . ?
O78_2 C79_2 1.394(12) . ?
C79_2 C84_2 1.349(16) . ?
C79_2 C80_2 1.361(14) . ?
C80_2 C81_2 1.375(16) . ?
C80_2 H80_2 0.9300 . ?
C81_2 C82_2 1.378(18) . ?
C81_2 H81_2 0.9300 . ?
C82_2 C83_2 1.384(18) . ?
C82_2 C85_2 1.56(2) . ?
C83_2 C84_2 1.337(17) . ?
C83_2 H83_2 0.9300 . ?
C84_2 H84_2 0.9300 . ?
C85_2 C86_2 1.45(2) . ?
C85_2 C88_2 1.57(2) . ?
C85_2 C87_2 1.69(3) . ?
C86_2 H86A_2 0.9600 . ?
C86_2 H86B_2 0.9600 . ?
C86_2 H86C_2 0.9600 . ?
C87_2 H87A_2 0.9600 . ?
C87_2 H87B_2 0.9600 . ?
C87_2 H87C_2 0.9600 . ?
C88_2 H88A_2 0.9600 . ?
C88_2 H88B_2 0.9600 . ?
C88_2 H88C_2 0.9600 . ?
N1_3 C2_3 1.335(13) . ?
N1_3 C6_3 1.375(10) . ?
C2_3 C3_3 1.437(14) . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.366(16) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.402(17) . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.358(14) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.423(14) . ?
C7_3 C8_3 1.379(12) . ?
C7_3 N12_3 1.420(11) . ?
C8_3 C9_3 1.375(16) . ?
C8_3 H8_3 0.9300 . ?
C9_3 C10_3 1.369(15) . ?
C9_3 H9_3 0.9300 . ?
C10_3 C11_3 1.383(13) . ?
C10_3 H10_3 0.9300 . ?
C11_3 N12_3 1.303(12) . ?
C11_3 H11_3 0.9300 . ?
N13_3 C14_3 1.312(13) . ?
N13_3 C18_3 1.368(11) . ?
C14_3 C15_3 1.385(15) . ?
C14_3 H14_3 0.9300 . ?
C15_3 C16_3 1.379(15) . ?
C15_3 H15_3 0.9300 . ?
C16_3 C17_3 1.351(17) . ?
C16_3 H16_3 0.9300 . ?
C17_3 C18_3 1.397(14) . ?
C17_3 H17_3 0.9300 . ?
C18_3 C19_3 1.442(14) . ?
C19_3 C20_3 1.363(12) . ?
C19_3 N24_3 1.370(12) . ?
C20_3 C21_3 1.402(17) . ?
C20_3 H20_3 0.9300 . ?
C21_3 C22_3 1.369(17) . ?
C21_3 H21_3 0.9300 . ?
C22_3 C23_3 1.434(13) . ?
C22_3 H22_3 0.9300 . ?
C23_3 N24_3 1.330(13) . ?
C23_3 H23_3 0.9300 . ?
N25_3 C30_3 1.342(12) . ?
N25_3 C26_3 1.376(10) . ?
C26_3 C27_3 1.322(14) . ?
C26_3 H26_3 0.9300 . ?
C27_3 C28_3 1.394(16) . ?
C27_3 H27_3 0.9300 . ?
C28_3 C29_3 1.403(13) . ?
C28_3 H28_3 0.9300 . ?
C29_3 C30_3 1.373(14) . ?
C29_3 H29_3 0.9300 . ?
C30_3 C31_3 1.499(11) . ?
C31_3 N36_3 1.266(12) . ?
C31_3 C32_3 1.379(14) . ?
C32_3 C33_3 1.303(13) . ?
C32_3 H32_3 0.9300 . ?
C33_3 C34_3 1.353(16) . ?
C33_3 H33_3 0.9300 . ?
C34_3 C35_3 1.404(16) . ?
C34_3 H34_3 0.9300 . ?
C35_3 N36_3 1.326(11) . ?
C35_3 H35_3 0.9300 . ?
N37_3 C42_3 1.373(11) . ?
N37_3 C38_3 1.398(10) . ?
C38_3 C39_3 1.354(12) . ?
C38_3 H38_3 0.9300 . ?
C39_3 C40_3 1.383(14) . ?
C39_3 H39_3 0.9300 . ?
C40_3 C41_3 1.385(12) . ?
C40_3 H40_3 0.9300 . ?
C41_3 C42_3 1.392(11) . ?
C41_3 H41_3 0.9300 . ?
C42_3 C43_3 1.449(11) . ?
C43_3 N48_3 1.350(10) . ?
C43_3 C44_3 1.410(12) . ?
C44_3 C45_3 1.343(12) . ?
C44_3 H44_3 0.9300 . ?
C45_3 C46_3 1.397(14) . ?
C45_3 H45_3 0.9300 . ?
C46_3 C47_3 1.392(13) . ?
C46_3 H46_3 0.9300 . ?
C47_3 N48_3 1.360(9) . ?
C47_3 H47_3 0.9300 . ?
O1_4 C2_4 1.415(13) . ?
O1_4 C5_4 1.431(12) . ?
C2_4 C3_4 1.520(15) . ?
C2_4 H2A_4 0.9700 . ?
C2_4 H2AB_4 0.9700 . ?
C3_4 C4_4 1.624(17) . ?
C3_4 H3A_4 0.9700 . ?
C3_4 H3AB_4 0.9700 . ?
C4_4 C5_4 1.553(15) . ?
C4_4 H4A_4 0.9700 . ?
C4_4 H4AB_4 0.9700 . ?
C5_4 H5A_4 0.9700 . ?
C5_4 H5AB_4 0.9700 . ?
O6_4 C7_4 1.428(11) . ?
O6_4 C10_4 1.429(11) . ?
C7_4 C8_4 1.567(13) . ?
C7_4 H7A_4 0.9700 . ?
C7_4 H7AB_4 0.9700 . ?
C8_4 C9_4 1.578(16) . ?
C8_4 H8A_4 0.9700 . ?
C8_4 H8AB_4 0.9700 . ?
C9_4 C10_4 1.564(13) . ?
C9_4 H9A_4 0.9700 . ?
C9_4 H9AB_4 0.9700 . ?
C10_4 H10A_4 0.9700 . ?
C10_4 H10B_4 0.9700 . ?
O11_4 C12_4 1.455(15) . ?
O11_4 C15_4 1.475(15) . ?
C12_4 C13_4 1.535(16) . ?
C12_4 H12A_4 0.9700 . ?
C12_4 H12B_4 0.9700 . ?
C13_4 C14_4 1.630(19) . ?
C13_4 H13A_4 0.9700 . ?
C13_4 H13B_4 0.9700 . ?
C14_4 C15_4 1.566(16) . ?
C14_4 H14A_4 0.9700 . ?
C14_4 H14B_4 0.9700 . ?
C15_4 H15A_4 0.9700 . ?
C15_4 H15B_4 0.9700 . ?
O16_4 C20_4 1.412(12) . ?
O16_4 C17_4 1.477(13) . ?
C17_4 C18_4 1.575(14) . ?
C17_4 H17A_4 0.9700 . ?
C17_4 H17B_4 0.9700 . ?
C18_4 C19_4 1.575(15) . ?
C18_4 H18A_4 0.9700 . ?
C18_4 H18B_4 0.9700 . ?
C19_4 C20_4 1.535(13) . ?
C19_4 H19A_4 0.9700 . ?
C19_4 H19B_4 0.9700 . ?
C20_4 H20A_4 0.9700 . ?
C20_4 H20B_4 0.9700 . ?
N1_5 O3_5 1.194(9) . ?
N1_5 O2_5 1.250(9) . ?
N1_5 O4_5 1.279(11) . ?
N5_5 O7_5 1.083(12) . ?
N5_5 O8_5 1.400(9) . ?
N5_5 O6_5 1.468(10) . ?
N9_5 O11_5 1.119(10) . ?
N9_5 O12_5 1.332(8) . ?
N9_5 O10_5 1.423(9) . ?
N13_5 O15_5 1.053(12) . ?
N13_5 O16_5 1.422(10) . ?
N13_5 O14_5 1.499(10) . ?

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
N24_3 PD1 N1_2 176.1(3) . . ?
N24_3 PD1 N2_1 96.5(3) . . ?
N1_2 PD1 N2_1 87.2(3) . . ?
N24_3 PD1 N13_3 81.5(3) . . ?
N1_2 PD1 N13_3 94.8(3) . . ?
N2_1 PD1 N13_3 176.4(3) . . ?
N24_3 PD1 PD2 117.2(2) . . ?
N1_2 PD1 PD2 63.4(2) . . ?
N2_1 PD1 PD2 62.9(2) . . ?
N13_3 PD1 PD2 115.4(2) . . ?
N1_1 PD2 N12_3 97.6(3) . . ?
N1_1 PD2 N2_2 84.9(3) . . ?
N12_3 PD2 N2_2 176.3(3) . . ?
N1_1 PD2 N1_3 174.7(3) . . ?
N12_3 PD2 N1_3 81.9(3) . . ?
N2_2 PD2 N1_3 95.2(3) . . ?
N1_1 PD2 PD1 62.6(3) . . ?
N12_3 PD2 PD1 116.6(2) . . ?
N2_2 PD2 PD1 62.27(19) . . ?
N1_3 PD2 PD1 112.8(2) . . ?
N48_3 PD3 N37_3 81.3(2) . . ?
N48_3 PD3 N38_2 95.7(3) . 2_666 ?
N37_3 PD3 N38_2 176.6(3) . 2_666 ?
N48_3 PD3 N39_1 178.1(3) . . ?
N37_3 PD3 N39_1 96.9(3) . . ?
N38_2 PD3 N39_1 86.1(3) 2_666 . ?
N48_3 PD3 PD4 116.2(2) . . ?
N37_3 PD3 PD4 115.8(2) . . ?
N38_2 PD3 PD4 64.0(2) 2_666 . ?
N39_1 PD3 PD4 63.8(2) . . ?
N39_2 PD4 N38_1 87.1(3) 2_666 . ?
N39_2 PD4 N25_3 176.3(3) 2_666 . ?
N38_1 PD4 N25_3 96.4(3) . . ?
N39_2 PD4 N36_3 96.1(3) 2_666 . ?
N38_1 PD4 N36_3 175.2(3) . . ?
N25_3 PD4 N36_3 80.3(3) . . ?
N39_2 PD4 PD3 63.2(2) 2_666 . ?
N38_1 PD4 PD3 62.86(19) . . ?
N25_3 PD4 PD3 117.6(2) . . ?
N36_3 PD4 PD3 115.5(2) . . ?
N2_1 N1_1 C5_1 107.8(7) . . ?
N2_1 N1_1 PD2 118.4(6) . . ?
C5_1 N1_1 PD2 132.9(6) . . ?
N1_1 N2_1 C3_1 109.8(8) . . ?
N1_1 N2_1 PD1 116.0(6) . . ?
C3_1 N2_1 PD1 134.0(7) . . ?
N2_1 C3_1 C4_1 108.1(8) . . ?
N2_1 C3_1 C6_1 121.3(10) . . ?
C4_1 C3_1 C6_1 130.5(9) . . ?
C3_1 C4_1 C5_1 107.4(9) . . ?
C3_1 C4_1 N8_1 124.2(9) . . ?
C5_1 C4_1 N8_1 128.2(10) . . ?
N1_1 C5_1 C4_1 106.9(8) . . ?
N1_1 C5_1 C7_1 123.3(8) . . ?
C4_1 C5_1 C7_1 129.8(9) . . ?
C3_1 C6_1 H6A_1 109.5 . . ?
C3_1 C6_1 H6AB_1 109.5 . . ?
H6A_1 C6_1 H6AB_1 109.5 . . ?
C3_1 C6_1 H6AC_1 109.5 . . ?
H6A_1 C6_1 H6AC_1 109.5 . . ?
H6AB_1 C6_1 H6AC_1 109.5 . . ?
C5_1 C7_1 H7A_1 109.5 . . ?
C5_1 C7_1 H7AB_1 109.5 . . ?
H7A_1 C7_1 H7AB_1 109.5 . . ?
C5_1 C7_1 H7AC_1 109.5 . . ?
H7A_1 C7_1 H7AC_1 109.5 . . ?
H7AB_1 C7_1 H7AC_1 109.5 . . ?
C10_1 N8_1 C4_1 117.2(8) . . ?
C10_1 N8_1 C9_1 125.1(9) . . ?
C4_1 N8_1 C9_1 117.5(7) . . ?
O11_1 C9_1 N8_1 120.7(9) . . ?
O11_1 C9_1 C16_1 121.2(10) . . ?
N8_1 C9_1 C16_1 118.1(8) . . ?
O12_1 C10_1 N8_1 121.2(9) . . ?
O12_1 C10_1 C15_1 121.9(8) . . ?
N8_1 C10_1 C15_1 116.7(10) . . ?
O78_1 C13_1 C14_1 122.8(10) . . ?
O78_1 C13_1 C28_1 115.5(8) . . ?
C14_1 C13_1 C28_1 121.6(9) . . ?
C15_1 C14_1 C13_1 120.7(10) . . ?
C15_1 C14_1 H14_1 119.6 . . ?
C13_1 C14_1 H14_1 119.6 . . ?
C14_1 C15_1 C25_1 119.3(9) . . ?
C14_1 C15_1 C10_1 120.3(9) . . ?
C25_1 C15_1 C10_1 120.3(8) . . ?
C17_1 C16_1 C25_1 122.9(9) . . ?
C17_1 C16_1 C9_1 121.6(8) . . ?
C25_1 C16_1 C9_1 115.5(9) . . ?
C18_1 C17_1 C16_1 118.5(9) . . ?
C18_1 C17_1 H17_1 120.8 . . ?
C16_1 C17_1 H17_1 120.8 . . ?
C27_1 C18_1 C17_1 124.4(9) . . ?
C27_1 C18_1 O45_1 116.8(9) . . ?
C17_1 C18_1 O45_1 118.9(8) . . ?
O56_1 C19_1 C29_1 120.2(8) . . ?
O56_1 C19_1 C20_1 119.5(9) . . ?
C29_1 C19_1 C20_1 120.2(8) . . ?
C21_1 C20_1 C19_1 120.4(10) . . ?
C21_1 C20_1 H20_1 119.8 . . ?
C19_1 C20_1 H20_1 119.8 . . ?
C20_1 C21_1 C32_1 120.8(9) . . ?
C20_1 C21_1 C34_1 119.0(9) . . ?
C32_1 C21_1 C34_1 120.1(8) . . ?
C23_1 C22_1 C35_1 120.8(9) . . ?
C23_1 C22_1 C32_1 119.4(9) . . ?
C35_1 C22_1 C32_1 119.8(10) . . ?
C24_1 C23_1 C22_1 119.0(9) . . ?
C24_1 C23_1 H23_1 120.5 . . ?
C22_1 C23_1 H23_1 120.5 . . ?
O67_1 C24_1 C30_1 119.8(10) . . ?
O67_1 C24_1 C23_1 116.4(9) . . ?
C30_1 C24_1 C23_1 123.8(10) . . ?
C15_1 C25_1 C26_1 120.9(8) . . ?
C15_1 C25_1 C16_1 123.4(9) . . ?
C26_1 C25_1 C16_1 115.7(9) . . ?
C28_1 C26_1 C25_1 118.2(9) . . ?
C28_1 C26_1 C27_1 121.0(9) . . ?
C25_1 C26_1 C27_1 120.8(8) . . ?
C18_1 C27_1 C26_1 117.3(9) . . ?
C18_1 C27_1 C29_1 126.5(9) . . ?
C26_1 C27_1 C29_1 116.2(8) . . ?
C13_1 C28_1 C26_1 115.4(9) . . ?
C13_1 C28_1 C30_1 126.4(8) . . ?
C26_1 C28_1 C30_1 118.2(9) . . ?
C19_1 C29_1 C31_1 117.2(9) . . ?
C19_1 C29_1 C27_1 124.8(8) . . ?
C31_1 C29_1 C27_1 117.9(9) . . ?
C24_1 C30_1 C28_1 124.6(10) . . ?
C24_1 C30_1 C31_1 116.1(9) . . ?
C28_1 C30_1 C31_1 119.2(8) . . ?
C32_1 C31_1 C30_1 123.3(8) . . ?
C32_1 C31_1 C29_1 117.4(9) . . ?
C30_1 C31_1 C29_1 119.2(8) . . ?
C21_1 C32_1 C31_1 121.3(9) . . ?
C21_1 C32_1 C22_1 120.7(9) . . ?
C31_1 C32_1 C22_1 117.7(10) . . ?
C35_1 N33_1 C34_1 125.0(8) . . ?
C35_1 N33_1 C41_1 118.5(7) . . ?
C34_1 N33_1 C41_1 116.3(8) . . ?
O36_1 C34_1 N33_1 121.6(9) . . ?
O36_1 C34_1 C21_1 122.8(8) . . ?
N33_1 C34_1 C21_1 115.6(9) . . ?
O37_1 C35_1 N33_1 120.5(10) . . ?
O37_1 C35_1 C22_1 121.5(11) . . ?
N33_1 C35_1 C22_1 117.9(8) . . ?
C42_1 N38_1 N39_1 109.5(8) . . ?
C42_1 N38_1 PD4 132.7(6) . . ?
N39_1 N38_1 PD4 116.9(5) . . ?
C40_1 N39_1 N38_1 107.9(7) . . ?
C40_1 N39_1 PD3 134.7(6) . . ?
N38_1 N39_1 PD3 116.4(5) . . ?
N39_1 C40_1 C41_1 108.4(8) . . ?
N39_1 C40_1 C44_1 122.1(8) . . ?
C41_1 C40_1 C44_1 129.5(9) . . ?
C42_1 C41_1 C40_1 107.1(8) . . ?
C42_1 C41_1 N33_1 126.5(8) . . ?
C40_1 C41_1 N33_1 126.2(9) . . ?
N38_1 C42_1 C41_1 106.9(8) . . ?
N38_1 C42_1 C43_1 124.1(9) . . ?
C41_1 C42_1 C43_1 128.8(9) . . ?
C42_1 C43_1 H43A_1 109.5 . . ?
C42_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C42_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C40_1 C44_1 H44A_1 109.5 . . ?
C40_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C40_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C18_1 O45_1 C46_1 118.7(8) . . ?
C51_1 C46_1 C47_1 121.3(10) . . ?
C51_1 C46_1 O45_1 117.1(9) . . ?
C47_1 C46_1 O45_1 120.7(9) . . ?
C46_1 C47_1 C48_1 119.9(11) . . ?
C46_1 C47_1 H47_1 120.1 . . ?
C48_1 C47_1 H47_1 120.1 . . ?
C47_1 C48_1 C49_1 122.2(11) . . ?
C47_1 C48_1 H48_1 118.9 . . ?
C49_1 C48_1 H48_1 118.9 . . ?
C48_1 C49_1 C50_1 115.0(10) . . ?
C48_1 C49_1 C52_1 127.8(12) . . ?
C50_1 C49_1 C52_1 117.2(12) . . ?
C51_1 C50_1 C49_1 121.0(11) . . ?
C51_1 C50_1 H50_1 119.5 . . ?
C49_1 C50_1 H50_1 119.5 . . ?
C46_1 C51_1 C50_1 120.4(11) . . ?
C46_1 C51_1 H51_1 119.8 . . ?
C50_1 C51_1 H51_1 119.8 . . ?
C49_1 C52_1 C55_1 110.6(13) . . ?
C49_1 C52_1 C54_1 107.6(13) . . ?
C55_1 C52_1 C54_1 107.2(16) . . ?
C49_1 C52_1 C53_1 109.8(13) . . ?
C55_1 C52_1 C53_1 113.7(16) . . ?
C54_1 C52_1 C53_1 107.7(15) . . ?
C52_1 C53_1 H53A_1 109.5 . . ?
C52_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C52_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C52_1 C54_1 H54A_1 109.5 . . ?
C52_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
C52_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C52_1 C55_1 H55A_1 109.5 . . ?
C52_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C52_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C19_1 O56_1 C57_1 122.0(7) . . ?
C58_1 C57_1 C62_1 122.9(10) . . ?
C58_1 C57_1 O56_1 116.3(9) . . ?
C62_1 C57_1 O56_1 120.5(8) . . ?
C59_1 C58_1 C57_1 120.4(10) . . ?
C59_1 C58_1 H58_1 119.8 . . ?
C57_1 C58_1 H58_1 119.8 . . ?
C58_1 C59_1 C60_1 120.6(10) . . ?
C58_1 C59_1 H59_1 119.7 . . ?
C60_1 C59_1 H59_1 119.7 . . ?
C59_1 C60_1 C61_1 118.0(10) . . ?
C59_1 C60_1 C63_1 119.6(11) . . ?
C61_1 C60_1 C63_1 122.4(11) . . ?
C62_1 C61_1 C60_1 121.5(11) . . ?
C62_1 C61_1 H61_1 119.3 . . ?
C60_1 C61_1 H61_1 119.2 . . ?
C57_1 C62_1 C61_1 116.5(9) . . ?
C57_1 C62_1 H62_1 121.7 . . ?
C61_1 C62_1 H62_1 121.7 . . ?
C65_1 C63_1 C66_1 108.1(16) . . ?
C65_1 C63_1 C64_1 109.5(15) . . ?
C66_1 C63_1 C64_1 110.8(14) . . ?
C65_1 C63_1 C60_1 110.0(11) . . ?
C66_1 C63_1 C60_1 107.9(13) . . ?
C64_1 C63_1 C60_1 110.5(14) . . ?
C63_1 C64_1 H64A_1 109.5 . . ?
C63_1 C64_1 H64B_1 109.5 . . ?
H64A_1 C64_1 H64B_1 109.5 . . ?
C63_1 C64_1 H64C_1 109.5 . . ?
H64A_1 C64_1 H64C_1 109.5 . . ?
H64B_1 C64_1 H64C_1 109.5 . . ?
C63_1 C65_1 H65A_1 109.5 . . ?
C63_1 C65_1 H65B_1 109.5 . . ?
H65A_1 C65_1 H65B_1 109.5 . . ?
C63_1 C65_1 H65C_1 109.5 . . ?
H65A_1 C65_1 H65C_1 109.5 . . ?
H65B_1 C65_1 H65C_1 109.5 . . ?
C63_1 C66_1 H66A_1 109.5 . . ?
C63_1 C66_1 H66B_1 109.5 . . ?
H66A_1 C66_1 H66B_1 109.5 . . ?
C63_1 C66_1 H66C_1 109.5 . . ?
H66A_1 C66_1 H66C_1 109.5 . . ?
H66B_1 C66_1 H66C_1 109.5 . . ?
C24_1 O67_1 C68_1 117.4(10) . . ?
C69_1 C68_1 C73_1 120.0 . . ?
C69_1 C68_1 O67_1 123.5(10) . . ?
C73_1 C68_1 O67_1 116.1(10) . . ?
C68_1 C69_1 C70_1 120.0 . . ?
C68_1 C69_1 H69_1 120.0 . . ?
C70_1 C69_1 H69_1 120.0 . . ?
C71_1 C70_1 C69_1 120.0 . . ?
C71_1 C70_1 H70_1 120.0 . . ?
C69_1 C70_1 H70_1 120.0 . . ?
C70_1 C71_1 C72_1 120.0 . . ?
C70_1 C71_1 C74_1 108.5(16) . . ?
C72_1 C71_1 C74_1 131.4(16) . . ?
C73_1 C72_1 C71_1 120.0 . . ?
C73_1 C72_1 H72_1 120.0 . . ?
C71_1 C72_1 H72_1 120.0 . . ?
C72_1 C73_1 C68_1 120.0 . . ?
C72_1 C73_1 H73_1 120.0 . . ?
C68_1 C73_1 H73_1 120.0 . . ?
C76_1 C74_1 C75_1 107.8(14) . . ?
C76_1 C74_1 C77_1 107.9(14) . . ?
C75_1 C74_1 C77_1 107.6(14) . . ?
C76_1 C74_1 C71_1 105(2) . . ?
C75_1 C74_1 C71_1 122(2) . . ?
C77_1 C74_1 C71_1 105.4(19) . . ?
C74_1 C75_1 H75A_1 109.5 . . ?
C74_1 C75_1 H75B_1 109.5 . . ?
H75A_1 C75_1 H75B_1 109.5 . . ?
C74_1 C75_1 H75C_1 109.5 . . ?
H75A_1 C75_1 H75C_1 109.5 . . ?
H75B_1 C75_1 H75C_1 109.5 . . ?
C74_1 C76_1 H76A_1 109.5 . . ?
C74_1 C76_1 H76B_1 109.5 . . ?
H76A_1 C76_1 H76B_1 109.5 . . ?
C74_1 C76_1 H76C_1 109.5 . . ?
H76A_1 C76_1 H76C_1 109.5 . . ?
H76B_1 C76_1 H76C_1 109.5 . . ?
C74_1 C77_1 H77A_1 109.5 . . ?
C74_1 C77_1 H77B_1 109.5 . . ?
H77A_1 C77_1 H77B_1 109.5 . . ?
C74_1 C77_1 H77C_1 109.5 . . ?
H77A_1 C77_1 H77C_1 109.5 . . ?
H77B_1 C77_1 H77C_1 109.5 . . ?
C13_1 O78_1 C79_1 117.7(8) . . ?
C84_1 C79_1 C80_1 121.1(13) . . ?
C84_1 C79_1 O78_1 119.5(14) . . ?
C80_1 C79_1 O78_1 118.5(13) . . ?
C79_1 C80_1 C81_1 115.7(15) . . ?
C79_1 C80_1 H80_1 122.1 . . ?
C81_1 C80_1 H80_1 122.1 . . ?
C82_1 C81_1 C80_1 122.5(16) . . ?
C82_1 C81_1 H81_1 118.7 . . ?
C80_1 C81_1 H81_1 118.7 . . ?
C81_1 C82_1 C83_1 119.4(14) . . ?
C81_1 C82_1 C85_1 116.6(16) . . ?
C83_1 C82_1 C85_1 123.8(16) . . ?
C84_1 C83_1 C82_1 117.6(16) . . ?
C84_1 C83_1 H83_1 121.2 . . ?
C82_1 C83_1 H83_1 121.2 . . ?
C79_1 C84_1 C83_1 123.3(16) . . ?
C79_1 C84_1 H84_1 118.3 . . ?
C83_1 C84_1 H84_1 118.3 . . ?
C86_1 C85_1 C87_1 114.4(17) . . ?
C86_1 C85_1 C82_1 110.2(12) . . ?
C87_1 C85_1 C82_1 112.7(19) . . ?
C86_1 C85_1 C88_1 102.3(15) . . ?
C87_1 C85_1 C88_1 103.1(14) . . ?
C82_1 C85_1 C88_1 113.4(14) . . ?
C85_1 C86_1 H86A_1 109.5 . . ?
C85_1 C86_1 H86B_1 109.5 . . ?
H86A_1 C86_1 H86B_1 109.5 . . ?
C85_1 C86_1 H86C_1 109.5 . . ?
H86A_1 C86_1 H86C_1 109.5 . . ?
H86B_1 C86_1 H86C_1 109.5 . . ?
C85_1 C87_1 H87A_1 109.5 . . ?
C85_1 C87_1 H87B_1 109.5 . . ?
H87A_1 C87_1 H87B_1 109.5 . . ?
C85_1 C87_1 H87C_1 109.5 . . ?
H87A_1 C87_1 H87C_1 109.5 . . ?
H87B_1 C87_1 H87C_1 109.5 . . ?
C85_1 C88_1 H88A_1 109.5 . . ?
C85_1 C88_1 H88B_1 109.5 . . ?
H88A_1 C88_1 H88B_1 109.5 . . ?
C85_1 C88_1 H88C_1 109.5 . . ?
H88A_1 C88_1 H88C_1 109.5 . . ?
H88B_1 C88_1 H88C_1 109.5 . . ?
N2_2 N1_2 C5_2 108.3(6) . . ?
N2_2 N1_2 PD1 114.9(6) . . ?
C5_2 N1_2 PD1 136.6(5) . . ?
C3_2 N2_2 N1_2 108.4(7) . . ?
C3_2 N2_2 PD2 132.6(6) . . ?
N1_2 N2_2 PD2 118.8(5) . . ?
N2_2 C3_2 C4_2 108.6(8) . . ?
N2_2 C3_2 C6_2 123.3(8) . . ?
C4_2 C3_2 C6_2 128.1(8) . . ?
C5_2 C4_2 C3_2 107.2(8) . . ?
C5_2 C4_2 N8_2 126.8(9) . . ?
C3_2 C4_2 N8_2 126.0(8) . . ?
C4_2 C5_2 N1_2 107.5(8) . . ?
C4_2 C5_2 C7_2 131.2(8) . . ?
N1_2 C5_2 C7_2 121.3(7) . . ?
C3_2 C6_2 H6A_2 109.5 . . ?
C3_2 C6_2 H6AB_2 109.5 . . ?
H6A_2 C6_2 H6AB_2 109.5 . . ?
C3_2 C6_2 H6AC_2 109.5 . . ?
H6A_2 C6_2 H6AC_2 109.5 . . ?
H6AB_2 C6_2 H6AC_2 109.5 . . ?
C5_2 C7_2 H7A_2 109.5 . . ?
C5_2 C7_2 H7AB_2 109.5 . . ?
H7A_2 C7_2 H7AB_2 109.5 . . ?
C5_2 C7_2 H7AC_2 109.5 . . ?
H7A_2 C7_2 H7AC_2 109.5 . . ?
H7AB_2 C7_2 H7AC_2 109.5 . . ?
C10_2 N8_2 C9_2 124.0(7) . . ?
C10_2 N8_2 C4_2 118.1(8) . . ?
C9_2 N8_2 C4_2 117.6(6) . . ?
O11_2 C9_2 N8_2 121.4(7) . . ?
O11_2 C9_2 C16_2 121.1(8) . . ?
N8_2 C9_2 C16_2 117.5(7) . . ?
O12_2 C10_2 N8_2 119.6(7) . . ?
O12_2 C10_2 C15_2 122.6(7) . . ?
N8_2 C10_2 C15_2 117.6(8) . . ?
C14_2 C13_2 C28_2 122.1(8) . . ?
C14_2 C13_2 O78_2 118.8(8) . . ?
C28_2 C13_2 O78_2 119.1(7) . . ?
C13_2 C14_2 C15_2 120.2(9) . . ?
C13_2 C14_2 H14_2 119.9 . . ?
C15_2 C14_2 H14_2 119.9 . . ?
C14_2 C15_2 C25_2 118.4(7) . . ?
C14_2 C15_2 C10_2 120.7(8) . . ?
C25_2 C15_2 C10_2 120.9(7) . . ?
C17_2 C16_2 C25_2 120.1(8) . . ?
C17_2 C16_2 C9_2 119.0(7) . . ?
C25_2 C16_2 C9_2 120.6(8) . . ?
C16_2 C17_2 C18_2 119.3(8) . . ?
C16_2 C17_2 H17_2 120.4 . . ?
C18_2 C17_2 H17_2 120.4 . . ?
C27_2 C18_2 O45_2 119.4(8) . . ?
C27_2 C18_2 C17_2 120.4(9) . . ?
O45_2 C18_2 C17_2 119.9(7) . . ?
O56_2 C19_2 C20_2 125.6(10) . . ?
O56_2 C19_2 C29_2 116.6(8) . . ?
C20_2 C19_2 C29_2 117.6(8) . . ?
C21_2 C20_2 C19_2 124.6(10) . . ?
C21_2 C20_2 H20_2 117.7 . . ?
C19_2 C20_2 H20_2 117.7 . . ?
C20_2 C21_2 C32_2 118.5(8) . . ?
C20_2 C21_2 C34_2 121.2(10) . . ?
C32_2 C21_2 C34_2 120.2(8) . . ?
C23_2 C22_2 C32_2 121.6(8) . . ?
C23_2 C22_2 C35_2 120.0(8) . . ?
C32_2 C22_2 C35_2 118.4(9) . . ?
C22_2 C23_2 C24_2 117.8(8) . . ?
C22_2 C23_2 H23_2 121.1 . . ?
C24_2 C23_2 H23_2 121.1 . . ?
C23_2 C24_2 C30_2 124.1(10) . . ?
C23_2 C24_2 O67_2 118.5(8) . . ?
C30_2 C24_2 O67_2 117.0(7) . . ?
C26_2 C25_2 C16_2 120.6(8) . . ?
C26_2 C25_2 C15_2 120.1(7) . . ?
C16_2 C25_2 C15_2 119.1(7) . . ?
C25_2 C26_2 C27_2 118.1(7) . . ?
C25_2 C26_2 C28_2 120.2(8) . . ?
C27_2 C26_2 C28_2 121.7(8) . . ?
C18_2 C27_2 C26_2 119.6(8) . . ?
C18_2 C27_2 C29_2 124.1(9) . . ?
C26_2 C27_2 C29_2 116.4(7) . . ?
C13_2 C28_2 C26_2 117.4(7) . . ?
C13_2 C28_2 C30_2 124.9(7) . . ?
C26_2 C28_2 C30_2 117.6(8) . . ?
C19_2 C29_2 C31_2 118.5(8) . . ?
C19_2 C29_2 C27_2 123.8(8) . . ?
C31_2 C29_2 C27_2 117.4(9) . . ?
C31_2 C30_2 C24_2 116.9(8) . . ?
C31_2 C30_2 C28_2 118.0(8) . . ?
C24_2 C30_2 C28_2 125.0(9) . . ?
C30_2 C31_2 C29_2 121.2(8) . . ?
C30_2 C31_2 C32_2 120.8(8) . . ?
C29_2 C31_2 C32_2 118.0(9) . . ?
C21_2 C32_2 C31_2 120.9(8) . . ?
C21_2 C32_2 C22_2 122.1(8) . . ?
C31_2 C32_2 C22_2 117.0(9) . . ?
C34_2 N33_2 C41_2 120.4(9) . . ?
C34_2 N33_2 C35_2 123.8(8) . . ?
C41_2 N33_2 C35_2 115.6(7) . . ?
O36_2 C34_2 N33_2 119.8(8) . . ?
O36_2 C34_2 C21_2 122.5(9) . . ?
N33_2 C34_2 C21_2 117.6(10) . . ?
O37_2 C35_2 N33_2 120.2(8) . . ?
O37_2 C35_2 C22_2 121.9(10) . . ?
N33_2 C35_2 C22_2 117.9(8) . . ?
C42_2 N38_2 N39_2 109.3(7) . . ?
C42_2 N38_2 PD3 136.6(6) . 2_666 ?
N39_2 N38_2 PD3 114.1(5) . 2_666 ?
C40_2 N39_2 N38_2 107.5(7) . . ?
C40_2 N39_2 PD4 133.5(7) . 2_666 ?
N38_2 N39_2 PD4 118.4(5) . 2_666 ?
N39_2 C40_2 C41_2 107.8(8) . . ?
N39_2 C40_2 C43_2 122.8(9) . . ?
C41_2 C40_2 C43_2 129.2(8) . . ?
C42_2 C41_2 C40_2 109.1(8) . . ?
C42_2 C41_2 N33_2 124.7(9) . . ?
C40_2 C41_2 N33_2 126.0(8) . . ?
C41_2 C42_2 N38_2 106.3(8) . . ?
C41_2 C42_2 C44_2 132.7(8) . . ?
N38_2 C42_2 C44_2 121.0(7) . . ?
C40_2 C43_2 H43A_2 109.5 . . ?
C40_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C40_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C42_2 C44_2 H44A_2 109.5 . . ?
C42_2 C44_2 H44B_2 109.5 . . ?
H44A_2 C44_2 H44B_2 109.5 . . ?
C42_2 C44_2 H44C_2 109.5 . . ?
H44A_2 C44_2 H44C_2 109.5 . . ?
H44B_2 C44_2 H44C_2 109.5 . . ?
C18_2 O45_2 C46_2 119.7(6) . . ?
C51_2 C46_2 C47_2 120.4(9) . . ?
C51_2 C46_2 O45_2 118.4(9) . . ?
C47_2 C46_2 O45_2 121.0(8) . . ?
C48_2 C47_2 C46_2 118.9(9) . . ?
C48_2 C47_2 H47_2 120.6 . . ?
C46_2 C47_2 H47_2 120.6 . . ?
C47_2 C48_2 C49_2 120.5(11) . . ?
C47_2 C48_2 H48_2 119.7 . . ?
C49_2 C48_2 H48_2 119.7 . . ?
C50_2 C49_2 C48_2 118.2(10) . . ?
C50_2 C49_2 C52_2 123.9(11) . . ?
C48_2 C49_2 C52_2 117.5(11) . . ?
C49_2 C50_2 C51_2 121.5(10) . . ?
C49_2 C50_2 H50_2 119.2 . . ?
C51_2 C50_2 H50_2 119.2 . . ?
C46_2 C51_2 C50_2 120.3(11) . . ?
C46_2 C51_2 H51_2 119.8 . . ?
C50_2 C51_2 H51_2 119.8 . . ?
C55_2 C52_2 C54_2 126(2) . . ?
C55_2 C52_2 C49_2 111.2(15) . . ?
C54_2 C52_2 C49_2 107.2(13) . . ?
C55_2 C52_2 C53_2 109(2) . . ?
C54_2 C52_2 C53_2 95.4(18) . . ?
C49_2 C52_2 C53_2 104.8(15) . . ?
C52_2 C53_2 H53A_2 109.5 . . ?
C52_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C52_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C52_2 C54_2 H54A_2 109.5 . . ?
C52_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
C52_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C52_2 C55_2 H55A_2 109.5 . . ?
C52_2 C55_2 H55B_2 109.5 . . ?
H55A_2 C55_2 H55B_2 109.5 . . ?
C52_2 C55_2 H55C_2 109.5 . . ?
H55A_2 C55_2 H55C_2 109.5 . . ?
H55B_2 C55_2 H55C_2 109.5 . . ?
C19_2 O56_2 C57_2 122.5(7) . . ?
O56_2 C57_2 C58_2 120.0(10) . . ?
O56_2 C57_2 C62_2 120.1(10) . . ?
C58_2 C57_2 C62_2 119.9(11) . . ?
C59_2 C58_2 C57_2 119.2(12) . . ?
C59_2 C58_2 H58_2 120.4 . . ?
C57_2 C58_2 H58_2 120.4 . . ?
C60_2 C59_2 C58_2 124.5(14) . . ?
C60_2 C59_2 H59_2 117.7 . . ?
C58_2 C59_2 H59_2 117.7 . . ?
C59_2 C60_2 C61_2 115.3(13) . . ?
C59_2 C60_2 C63_2 122.0(13) . . ?
C61_2 C60_2 C63_2 122.8(13) . . ?
C62_2 C61_2 C60_2 123.6(12) . . ?
C62_2 C61_2 H61_2 118.2 . . ?
C60_2 C61_2 H61_2 118.2 . . ?
C61_2 C62_2 C57_2 117.5(11) . . ?
C61_2 C62_2 H62_2 121.3 . . ?
C57_2 C62_2 H62_2 121.3 . . ?
C66_2 C63_2 C60_2 105.7(14) . . ?
C66_2 C63_2 C64_2 112.4(19) . . ?
C60_2 C63_2 C64_2 105.2(14) . . ?
C66_2 C63_2 C65_2 117.6(18) . . ?
C60_2 C63_2 C65_2 111.8(14) . . ?
C64_2 C63_2 C65_2 103.5(18) . . ?
C63_2 C64_2 H64A_2 109.5 . . ?
C63_2 C64_2 H64B_2 109.5 . . ?
H64A_2 C64_2 H64B_2 109.5 . . ?
C63_2 C64_2 H64C_2 109.5 . . ?
H64A_2 C64_2 H64C_2 109.5 . . ?
H64B_2 C64_2 H64C_2 109.5 . . ?
C63_2 C65_2 H65A_2 109.5 . . ?
C63_2 C65_2 H65B_2 109.5 . . ?
H65A_2 C65_2 H65B_2 109.5 . . ?
C63_2 C65_2 H65C_2 109.5 . . ?
H65A_2 C65_2 H65C_2 109.5 . . ?
H65B_2 C65_2 H65C_2 109.5 . . ?
C63_2 C66_2 H66A_2 109.5 . . ?
C63_2 C66_2 H66B_2 109.5 . . ?
H66A_2 C66_2 H66B_2 109.5 . . ?
C63_2 C66_2 H66C_2 109.5 . . ?
H66A_2 C66_2 H66C_2 109.5 . . ?
H66B_2 C66_2 H66C_2 109.5 . . ?
C68_2 O67_2 C24_2 118.3(7) . . ?
C73_2 C68_2 C69_2 122.3(10) . . ?
C73_2 C68_2 O67_2 115.2(10) . . ?
C69_2 C68_2 O67_2 122.5(10) . . ?
C68_2 C69_2 C70_2 116.0(12) . . ?
C68_2 C69_2 H69_2 122.0 . . ?
C70_2 C69_2 H69_2 122.0 . . ?
C71_2 C70_2 C69_2 125.4(13) . . ?
C71_2 C70_2 H70_2 117.3 . . ?
C69_2 C70_2 H70_2 117.3 . . ?
C70_2 C71_2 C72_2 118.1(11) . . ?
C70_2 C71_2 C74_2 125.8(14) . . ?
C72_2 C71_2 C74_2 116.0(15) . . ?
C71_2 C72_2 C73_2 119.2(13) . . ?
C71_2 C72_2 H72_2 120.4 . . ?
C73_2 C72_2 H72_2 120.4 . . ?
C68_2 C73_2 C72_2 118.8(12) . . ?
C68_2 C73_2 H73_2 120.6 . . ?
C72_2 C73_2 H73_2 120.6 . . ?
C75_2 C74_2 C76_2 112.7(13) . . ?
C75_2 C74_2 C71_2 107.6(15) . . ?
C76_2 C74_2 C71_2 114.2(15) . . ?
C75_2 C74_2 C77_2 110.1(15) . . ?
C76_2 C74_2 C77_2 109.4(15) . . ?
C71_2 C74_2 C77_2 102.3(12) . . ?
C74_2 C75_2 H75A_2 109.5 . . ?
C74_2 C75_2 H75B_2 109.5 . . ?
H75A_2 C75_2 H75B_2 109.5 . . ?
C74_2 C75_2 H75C_2 109.5 . . ?
H75A_2 C75_2 H75C_2 109.5 . . ?
H75B_2 C75_2 H75C_2 109.5 . . ?
C74_2 C76_2 H76A_2 109.5 . . ?
C74_2 C76_2 H76B_2 109.5 . . ?
H76A_2 C76_2 H76B_2 109.5 . . ?
C74_2 C76_2 H76C_2 109.5 . . ?
H76A_2 C76_2 H76C_2 109.5 . . ?
H76B_2 C76_2 H76C_2 109.5 . . ?
C74_2 C77_2 H77A_2 109.5 . . ?
C74_2 C77_2 H77B_2 109.5 . . ?
H77A_2 C77_2 H77B_2 109.5 . . ?
C74_2 C77_2 H77C_2 109.5 . . ?
H77A_2 C77_2 H77C_2 109.5 . . ?
H77B_2 C77_2 H77C_2 109.5 . . ?
C79_2 O78_2 C13_2 117.1(7) . . ?
C84_2 C79_2 C80_2 118.0(10) . . ?
C84_2 C79_2 O78_2 125.5(10) . . ?
C80_2 C79_2 O78_2 116.4(10) . . ?
C79_2 C80_2 C81_2 120.4(12) . . ?
C79_2 C80_2 H80_2 119.8 . . ?
C81_2 C80_2 H80_2 119.8 . . ?
C80_2 C81_2 C82_2 120.3(12) . . ?
C80_2 C81_2 H81_2 119.9 . . ?
C82_2 C81_2 H81_2 119.9 . . ?
C81_2 C82_2 C83_2 118.5(13) . . ?
C81_2 C82_2 C85_2 122.9(13) . . ?
C83_2 C82_2 C85_2 118.6(13) . . ?
C84_2 C83_2 C82_2 118.8(13) . . ?
C84_2 C83_2 H83_2 120.6 . . ?
C82_2 C83_2 H83_2 120.6 . . ?
C83_2 C84_2 C79_2 123.8(11) . . ?
C83_2 C84_2 H84_2 118.1 . . ?
C79_2 C84_2 H84_2 118.1 . . ?
C86_2 C85_2 C82_2 108.5(17) . . ?
C86_2 C85_2 C88_2 127.2(18) . . ?
C82_2 C85_2 C88_2 112.0(13) . . ?
C86_2 C85_2 C87_2 99(2) . . ?
C82_2 C85_2 C87_2 108.2(14) . . ?
C88_2 C85_2 C87_2 99.5(17) . . ?
C85_2 C86_2 H86A_2 109.5 . . ?
C85_2 C86_2 H86B_2 109.5 . . ?
H86A_2 C86_2 H86B_2 109.5 . . ?
C85_2 C86_2 H86C_2 109.5 . . ?
H86A_2 C86_2 H86C_2 109.5 . . ?
H86B_2 C86_2 H86C_2 109.5 . . ?
C85_2 C87_2 H87A_2 109.5 . . ?
C85_2 C87_2 H87B_2 109.5 . . ?
H87A_2 C87_2 H87B_2 109.5 . . ?
C85_2 C87_2 H87C_2 109.5 . . ?
H87A_2 C87_2 H87C_2 109.5 . . ?
H87B_2 C87_2 H87C_2 109.5 . . ?
C85_2 C88_2 H88A_2 109.5 . . ?
C85_2 C88_2 H88B_2 109.5 . . ?
H88A_2 C88_2 H88B_2 109.5 . . ?
C85_2 C88_2 H88C_2 109.5 . . ?
H88A_2 C88_2 H88C_2 109.5 . . ?
H88B_2 C88_2 H88C_2 109.5 . . ?
C2_3 N1_3 C6_3 118.5(8) . . ?
C2_3 N1_3 PD2 125.8(6) . . ?
C6_3 N1_3 PD2 114.9(7) . . ?
N1_3 C2_3 C3_3 121.8(10) . . ?
N1_3 C2_3 H2_3 119.1 . . ?
C3_3 C2_3 H2_3 119.1 . . ?
C4_3 C3_3 C2_3 116.9(11) . . ?
C4_3 C3_3 H3_3 121.5 . . ?
C2_3 C3_3 H3_3 121.5 . . ?
C3_3 C4_3 C5_3 121.7(11) . . ?
C3_3 C4_3 H4_3 119.1 . . ?
C5_3 C4_3 H4_3 119.1 . . ?
C6_3 C5_3 C4_3 117.7(11) . . ?
C6_3 C5_3 H5_3 121.2 . . ?
C4_3 C5_3 H5_3 121.2 . . ?
C5_3 C6_3 N1_3 123.0(10) . . ?
C5_3 C6_3 C7_3 123.0(9) . . ?
N1_3 C6_3 C7_3 114.0(8) . . ?
C8_3 C7_3 N12_3 118.8(9) . . ?
C8_3 C7_3 C6_3 125.2(9) . . ?
N12_3 C7_3 C6_3 116.0(8) . . ?
C9_3 C8_3 C7_3 120.5(9) . . ?
C9_3 C8_3 H8_3 119.8 . . ?
C7_3 C8_3 H8_3 119.8 . . ?
C10_3 C9_3 C8_3 120.4(10) . . ?
C10_3 C9_3 H9_3 119.8 . . ?
C8_3 C9_3 H9_3 119.8 . . ?
C9_3 C10_3 C11_3 117.0(11) . . ?
C9_3 C10_3 H10_3 121.5 . . ?
C11_3 C10_3 H10_3 121.5 . . ?
N12_3 C11_3 C10_3 125.1(9) . . ?
N12_3 C11_3 H11_3 117.4 . . ?
C10_3 C11_3 H11_3 117.4 . . ?
C11_3 N12_3 C7_3 118.0(8) . . ?
C11_3 N12_3 PD2 129.0(6) . . ?
C7_3 N12_3 PD2 113.0(6) . . ?
C14_3 N13_3 C18_3 119.5(9) . . ?
C14_3 N13_3 PD1 128.2(6) . . ?
C18_3 N13_3 PD1 112.2(7) . . ?
N13_3 C14_3 C15_3 123.2(9) . . ?
N13_3 C14_3 H14_3 118.4 . . ?
C15_3 C14_3 H14_3 118.4 . . ?
C16_3 C15_3 C14_3 116.8(11) . . ?
C16_3 C15_3 H15_3 121.6 . . ?
C14_3 C15_3 H15_3 121.6 . . ?
C17_3 C16_3 C15_3 121.4(11) . . ?
C17_3 C16_3 H16_3 119.3 . . ?
C15_3 C16_3 H16_3 119.3 . . ?
C16_3 C17_3 C18_3 118.9(9) . . ?
C16_3 C17_3 H17_3 120.6 . . ?
C18_3 C17_3 H17_3 120.6 . . ?
N13_3 C18_3 C17_3 119.7(9) . . ?
N13_3 C18_3 C19_3 117.7(9) . . ?
C17_3 C18_3 C19_3 122.6(8) . . ?
C20_3 C19_3 N24_3 121.3(10) . . ?
C20_3 C19_3 C18_3 126.1(10) . . ?
N24_3 C19_3 C18_3 112.6(7) . . ?
C19_3 C20_3 C21_3 119.8(12) . . ?
C19_3 C20_3 H20_3 120.1 . . ?
C21_3 C20_3 H20_3 120.1 . . ?
C22_3 C21_3 C20_3 120.1(10) . . ?
C22_3 C21_3 H21_3 119.9 . . ?
C20_3 C21_3 H21_3 119.9 . . ?
C21_3 C22_3 C23_3 117.1(11) . . ?
C21_3 C22_3 H22_3 121.4 . . ?
C23_3 C22_3 H22_3 121.4 . . ?
N24_3 C23_3 C22_3 122.4(11) . . ?
N24_3 C23_3 H23_3 118.8 . . ?
C22_3 C23_3 H23_3 118.8 . . ?
C23_3 N24_3 C19_3 119.2(8) . . ?
C23_3 N24_3 PD1 124.8(7) . . ?
C19_3 N24_3 PD1 115.9(6) . . ?
C30_3 N25_3 C26_3 118.8(9) . . ?
C30_3 N25_3 PD4 113.4(5) . . ?
C26_3 N25_3 PD4 127.8(8) . . ?
C27_3 C26_3 N25_3 123.8(11) . . ?
C27_3 C26_3 H26_3 118.1 . . ?
N25_3 C26_3 H26_3 118.1 . . ?
C26_3 C27_3 C28_3 117.5(9) . . ?
C26_3 C27_3 H27_3 121.3 . . ?
C28_3 C27_3 H27_3 121.3 . . ?
C27_3 C28_3 C29_3 120.6(10) . . ?
C27_3 C28_3 H28_3 119.7 . . ?
C29_3 C28_3 H28_3 119.7 . . ?
C30_3 C29_3 C28_3 118.0(10) . . ?
C30_3 C29_3 H29_3 121.0 . . ?
C28_3 C29_3 H29_3 121.0 . . ?
N25_3 C30_3 C29_3 121.3(8) . . ?
N25_3 C30_3 C31_3 114.3(8) . . ?
C29_3 C30_3 C31_3 124.0(9) . . ?
N36_3 C31_3 C32_3 120.3(8) . . ?
N36_3 C31_3 C30_3 116.2(9) . . ?
C32_3 C31_3 C30_3 123.5(9) . . ?
C33_3 C32_3 C31_3 121.2(11) . . ?
C33_3 C32_3 H32_3 119.4 . . ?
C31_3 C32_3 H32_3 119.4 . . ?
C32_3 C33_3 C34_3 120.5(12) . . ?
C32_3 C33_3 H33_3 119.7 . . ?
C34_3 C33_3 H33_3 119.7 . . ?
C33_3 C34_3 C35_3 115.8(10) . . ?
C33_3 C34_3 H34_3 122.1 . . ?
C35_3 C34_3 H34_3 122.1 . . ?
N36_3 C35_3 C34_3 121.7(11) . . ?
N36_3 C35_3 H35_3 119.2 . . ?
C34_3 C35_3 H35_3 119.2 . . ?
C31_3 N36_3 C35_3 120.3(9) . . ?
C31_3 N36_3 PD4 115.2(5) . . ?
C35_3 N36_3 PD4 124.4(7) . . ?
C42_3 N37_3 C38_3 116.8(7) . . ?
C42_3 N37_3 PD3 115.6(5) . . ?
C38_3 N37_3 PD3 126.9(6) . . ?
C39_3 C38_3 N37_3 123.0(9) . . ?
C39_3 C38_3 H38_3 118.5 . . ?
N37_3 C38_3 H38_3 118.5 . . ?
C38_3 C39_3 C40_3 118.5(8) . . ?
C38_3 C39_3 H39_3 120.7 . . ?
C40_3 C39_3 H39_3 120.7 . . ?
C39_3 C40_3 C41_3 120.7(8) . . ?
C39_3 C40_3 H40_3 119.7 . . ?
C41_3 C40_3 H40_3 119.7 . . ?
C40_3 C41_3 C42_3 118.9(9) . . ?
C40_3 C41_3 H41_3 120.5 . . ?
C42_3 C41_3 H41_3 120.5 . . ?
N37_3 C42_3 C41_3 121.5(7) . . ?
N37_3 C42_3 C43_3 112.0(7) . . ?
C41_3 C42_3 C43_3 126.5(8) . . ?
N48_3 C43_3 C44_3 119.4(7) . . ?
N48_3 C43_3 C42_3 117.3(7) . . ?
C44_3 C43_3 C42_3 123.0(7) . . ?
C45_3 C44_3 C43_3 122.4(9) . . ?
C45_3 C44_3 H44_3 118.8 . . ?
C43_3 C44_3 H44_3 118.8 . . ?
C44_3 C45_3 C46_3 117.5(9) . . ?
C44_3 C45_3 H45_3 121.2 . . ?
C46_3 C45_3 H45_3 121.2 . . ?
C47_3 C46_3 C45_3 119.6(8) . . ?
C47_3 C46_3 H46_3 120.2 . . ?
C45_3 C46_3 H46_3 120.2 . . ?
N48_3 C47_3 C46_3 121.3(8) . . ?
N48_3 C47_3 H47_3 119.4 . . ?
C46_3 C47_3 H47_3 119.4 . . ?
C43_3 N48_3 C47_3 119.3(7) . . ?
C43_3 N48_3 PD3 113.6(5) . . ?
C47_3 N48_3 PD3 126.9(6) . . ?
C2_4 O1_4 C5_4 112.1(12) . . ?
O1_4 C2_4 C3_4 107.6(13) . . ?
O1_4 C2_4 H2A_4 110.2 . . ?
C3_4 C2_4 H2A_4 110.2 . . ?
O1_4 C2_4 H2AB_4 110.2 . . ?
C3_4 C2_4 H2AB_4 110.2 . . ?
H2A_4 C2_4 H2AB_4 108.5 . . ?
C2_4 C3_4 C4_4 103.4(12) . . ?
C2_4 C3_4 H3A_4 111.1 . . ?
C4_4 C3_4 H3A_4 111.1 . . ?
C2_4 C3_4 H3AB_4 111.1 . . ?
C4_4 C3_4 H3AB_4 111.1 . . ?
H3A_4 C3_4 H3AB_4 109.0 . . ?
C5_4 C4_4 C3_4 103.0(12) . . ?
C5_4 C4_4 H4A_4 111.2 . . ?
C3_4 C4_4 H4A_4 111.2 . . ?
C5_4 C4_4 H4AB_4 111.2 . . ?
C3_4 C4_4 H4AB_4 111.2 . . ?
H4A_4 C4_4 H4AB_4 109.1 . . ?
O1_4 C5_4 C4_4 103.1(12) . . ?
O1_4 C5_4 H5A_4 111.1 . . ?
C4_4 C5_4 H5A_4 111.1 . . ?
O1_4 C5_4 H5AB_4 111.1 . . ?
C4_4 C5_4 H5AB_4 111.1 . . ?
H5A_4 C5_4 H5AB_4 109.1 . . ?
C7_4 O6_4 C10_4 104.2(9) . . ?
O6_4 C7_4 C8_4 109.0(10) . . ?
O6_4 C7_4 H7A_4 109.9 . . ?
C8_4 C7_4 H7A_4 109.9 . . ?
O6_4 C7_4 H7AB_4 109.9 . . ?
C8_4 C7_4 H7AB_4 109.9 . . ?
H7A_4 C7_4 H7AB_4 108.3 . . ?
C7_4 C8_4 C9_4 101.6(9) . . ?
C7_4 C8_4 H8A_4 111.5 . . ?
C9_4 C8_4 H8A_4 111.5 . . ?
C7_4 C8_4 H8AB_4 111.5 . . ?
C9_4 C8_4 H8AB_4 111.5 . . ?
H8A_4 C8_4 H8AB_4 109.3 . . ?
C10_4 C9_4 C8_4 103.3(10) . . ?
C10_4 C9_4 H9A_4 111.1 . . ?
C8_4 C9_4 H9A_4 111.1 . . ?
C10_4 C9_4 H9AB_4 111.1 . . ?
C8_4 C9_4 H9AB_4 111.1 . . ?
H9A_4 C9_4 H9AB_4 109.1 . . ?
O6_4 C10_4 C9_4 107.4(9) . . ?
O6_4 C10_4 H10A_4 110.2 . . ?
C9_4 C10_4 H10A_4 110.2 . . ?
O6_4 C10_4 H10B_4 110.2 . . ?
C9_4 C10_4 H10B_4 110.2 . . ?
H10A_4 C10_4 H10B_4 108.5 . . ?
C12_4 O11_4 C15_4 108.1(18) . . ?
O11_4 C12_4 C13_4 105.4(16) . . ?
O11_4 C12_4 H12A_4 110.7 . . ?
C13_4 C12_4 H12A_4 110.7 . . ?
O11_4 C12_4 H12B_4 110.7 . . ?
C13_4 C12_4 H12B_4 110.7 . . ?
H12A_4 C12_4 H12B_4 108.8 . . ?
C12_4 C13_4 C14_4 103.8(14) . . ?
C12_4 C13_4 H13A_4 111.0 . . ?
C14_4 C13_4 H13A_4 111.0 . . ?
C12_4 C13_4 H13B_4 111.0 . . ?
C14_4 C13_4 H13B_4 111.0 . . ?
H13A_4 C13_4 H13B_4 109.0 . . ?
C15_4 C14_4 C13_4 103.0(15) . . ?
C15_4 C14_4 H14A_4 111.2 . . ?
C13_4 C14_4 H14A_4 111.2 . . ?
C15_4 C14_4 H14B_4 111.2 . . ?
C13_4 C14_4 H14B_4 111.2 . . ?
H14A_4 C14_4 H14B_4 109.1 . . ?
O11_4 C15_4 C14_4 100.8(15) . . ?
O11_4 C15_4 H15A_4 111.6 . . ?
C14_4 C15_4 H15A_4 111.6 . . ?
O11_4 C15_4 H15B_4 111.6 . . ?
C14_4 C15_4 H15B_4 111.6 . . ?
H15A_4 C15_4 H15B_4 109.4 . . ?
C20_4 O16_4 C17_4 105.5(12) . . ?
O16_4 C17_4 C18_4 108.5(12) . . ?
O16_4 C17_4 H17A_4 110.0 . . ?
C18_4 C17_4 H17A_4 110.0 . . ?
O16_4 C17_4 H17B_4 110.0 . . ?
C18_4 C17_4 H17B_4 110.0 . . ?
H17A_4 C17_4 H17B_4 108.4 . . ?
C17_4 C18_4 C19_4 101.6(11) . . ?
C17_4 C18_4 H18A_4 111.5 . . ?
C19_4 C18_4 H18A_4 111.5 . . ?
C17_4 C18_4 H18B_4 111.5 . . ?
C19_4 C18_4 H18B_4 111.5 . . ?
H18A_4 C18_4 H18B_4 109.3 . . ?
C20_4 C19_4 C18_4 104.2(10) . . ?
C20_4 C19_4 H19A_4 110.9 . . ?
C18_4 C19_4 H19A_4 110.9 . . ?
C20_4 C19_4 H19B_4 110.9 . . ?
C18_4 C19_4 H19B_4 110.9 . . ?
H19A_4 C19_4 H19B_4 108.9 . . ?
O16_4 C20_4 C19_4 107.0(10) . . ?
O16_4 C20_4 H20A_4 110.3 . . ?
C19_4 C20_4 H20A_4 110.3 . . ?
O16_4 C20_4 H20B_4 110.3 . . ?
C19_4 C20_4 H20B_4 110.3 . . ?
H20A_4 C20_4 H20B_4 108.6 . . ?
O3_5 N1_5 O2_5 123.7(8) . . ?
O3_5 N1_5 O4_5 120.7(9) . . ?
O2_5 N1_5 O4_5 115.6(9) . . ?
O7_5 N5_5 O8_5 120.4(12) . . ?
O7_5 N5_5 O6_5 129.3(13) . . ?
O8_5 N5_5 O6_5 110.3(9) . . ?
O11_5 N9_5 O12_5 122.4(8) . . ?
O11_5 N9_5 O10_5 125.0(9) . . ?
O12_5 N9_5 O10_5 112.6(7) . . ?
O15_5 N13_5 O16_5 125.8(13) . . ?
O15_5 N13_5 O14_5 130.2(13) . . ?
O16_5 N13_5 O14_5 104.0(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5_1 N1_1 N2_1 C3_1 -1.2(9) . . . . ?
PD2 N1_1 N2_1 C3_1 -171.6(5) . . . . ?
C5_1 N1_1 N2_1 PD1 174.7(5) . . . . ?
PD2 N1_1 N2_1 PD1 4.3(7) . . . . ?
N1_1 N2_1 C3_1 C4_1 0.6(9) . . . . ?
PD1 N2_1 C3_1 C4_1 -174.2(6) . . . . ?
N1_1 N2_1 C3_1 C6_1 -177.7(7) . . . . ?
PD1 N2_1 C3_1 C6_1 7.4(12) . . . . ?
N2_1 C3_1 C4_1 C5_1 0.2(10) . . . . ?
C6_1 C3_1 C4_1 C5_1 178.4(9) . . . . ?
N2_1 C3_1 C4_1 N8_1 176.5(8) . . . . ?
C6_1 C3_1 C4_1 N8_1 -5.4(15) . . . . ?
N2_1 N1_1 C5_1 C4_1 1.3(9) . . . . ?
PD2 N1_1 C5_1 C4_1 169.8(6) . . . . ?
N2_1 N1_1 C5_1 C7_1 -178.6(8) . . . . ?
PD2 N1_1 C5_1 C7_1 -10.1(13) . . . . ?
C3_1 C4_1 C5_1 N1_1 -0.9(10) . . . . ?
N8_1 C4_1 C5_1 N1_1 -177.0(8) . . . . ?
C3_1 C4_1 C5_1 C7_1 179.0(9) . . . . ?
N8_1 C4_1 C5_1 C7_1 2.9(16) . . . . ?
C3_1 C4_1 N8_1 C10_1 -73.8(13) . . . . ?
C5_1 C4_1 N8_1 C10_1 101.7(12) . . . . ?
C3_1 C4_1 N8_1 C9_1 110.9(12) . . . . ?
C5_1 C4_1 N8_1 C9_1 -73.7(14) . . . . ?
C10_1 N8_1 C9_1 O11_1 -167.1(11) . . . . ?
C4_1 N8_1 C9_1 O11_1 7.8(17) . . . . ?
C10_1 N8_1 C9_1 C16_1 10.9(17) . . . . ?
C4_1 N8_1 C9_1 C16_1 -174.2(10) . . . . ?
C4_1 N8_1 C10_1 O12_1 4.4(16) . . . . ?
C9_1 N8_1 C10_1 O12_1 179.4(11) . . . . ?
C4_1 N8_1 C10_1 C15_1 179.6(10) . . . . ?
C9_1 N8_1 C10_1 C15_1 -5.4(16) . . . . ?
O78_1 C13_1 C14_1 C15_1 169.6(11) . . . . ?
C28_1 C13_1 C14_1 C15_1 -11.1(19) . . . . ?
C13_1 C14_1 C15_1 C25_1 -3.7(18) . . . . ?
C13_1 C14_1 C15_1 C10_1 174.9(11) . . . . ?
O12_1 C10_1 C15_1 C14_1 -6.5(18) . . . . ?
N8_1 C10_1 C15_1 C14_1 178.3(10) . . . . ?
O12_1 C10_1 C15_1 C25_1 172.1(11) . . . . ?
N8_1 C10_1 C15_1 C25_1 -3.2(16) . . . . ?
O11_1 C9_1 C16_1 C17_1 -10.6(19) . . . . ?
N8_1 C9_1 C16_1 C17_1 171.4(11) . . . . ?
O11_1 C9_1 C16_1 C25_1 170.4(11) . . . . ?
N8_1 C9_1 C16_1 C25_1 -7.6(16) . . . . ?
C25_1 C16_1 C17_1 C18_1 -0.9(18) . . . . ?
C9_1 C16_1 C17_1 C18_1 -179.8(11) . . . . ?
C16_1 C17_1 C18_1 C27_1 -2.5(19) . . . . ?
C16_1 C17_1 C18_1 O45_1 176.9(11) . . . . ?
O56_1 C19_1 C20_1 C21_1 168.8(9) . . . . ?
C29_1 C19_1 C20_1 C21_1 -6.3(15) . . . . ?
C19_1 C20_1 C21_1 C32_1 -2.2(16) . . . . ?
C19_1 C20_1 C21_1 C34_1 174.7(9) . . . . ?
C35_1 C22_1 C23_1 C24_1 174.8(11) . . . . ?
C32_1 C22_1 C23_1 C24_1 -3.6(18) . . . . ?
C22_1 C23_1 C24_1 O67_1 178.1(12) . . . . ?
C22_1 C23_1 C24_1 C30_1 -3(2) . . . . ?
C14_1 C15_1 C25_1 C26_1 5.5(17) . . . . ?
C10_1 C15_1 C25_1 C26_1 -173.1(10) . . . . ?
C14_1 C15_1 C25_1 C16_1 -175.6(11) . . . . ?
C10_1 C15_1 C25_1 C16_1 5.8(17) . . . . ?
C17_1 C16_1 C25_1 C15_1 -179.3(12) . . . . ?
C9_1 C16_1 C25_1 C15_1 -0.3(17) . . . . ?
C17_1 C16_1 C25_1 C26_1 -0.3(17) . . . . ?
C9_1 C16_1 C25_1 C26_1 178.6(10) . . . . ?
C15_1 C25_1 C26_1 C28_1 6.9(16) . . . . ?
C16_1 C25_1 C26_1 C28_1 -172.1(10) . . . . ?
C15_1 C25_1 C26_1 C27_1 -176.2(10) . . . . ?
C16_1 C25_1 C26_1 C27_1 4.8(16) . . . . ?
C17_1 C18_1 C27_1 C26_1 6.8(17) . . . . ?
O45_1 C18_1 C27_1 C26_1 -172.7(10) . . . . ?
C17_1 C18_1 C27_1 C29_1 -173.9(11) . . . . ?
O45_1 C18_1 C27_1 C29_1 6.5(17) . . . . ?
C28_1 C26_1 C27_1 C18_1 168.8(10) . . . . ?
C25_1 C26_1 C27_1 C18_1 -7.9(16) . . . . ?
C28_1 C26_1 C27_1 C29_1 -10.4(15) . . . . ?
C25_1 C26_1 C27_1 C29_1 172.8(10) . . . . ?
O78_1 C13_1 C28_1 C26_1 -157.9(10) . . . . ?
C14_1 C13_1 C28_1 C26_1 22.7(17) . . . . ?
O78_1 C13_1 C28_1 C30_1 20.7(17) . . . . ?
C14_1 C13_1 C28_1 C30_1 -158.7(12) . . . . ?
C25_1 C26_1 C28_1 C13_1 -20.1(15) . . . . ?
C27_1 C26_1 C28_1 C13_1 163.0(10) . . . . ?
C25_1 C26_1 C28_1 C30_1 161.1(10) . . . . ?
C27_1 C26_1 C28_1 C30_1 -15.7(16) . . . . ?
O56_1 C19_1 C29_1 C31_1 -158.3(9) . . . . ?
C20_1 C19_1 C29_1 C31_1 16.8(15) . . . . ?
O56_1 C19_1 C29_1 C27_1 24.7(16) . . . . ?
C20_1 C19_1 C29_1 C27_1 -160.2(10) . . . . ?
C18_1 C27_1 C29_1 C19_1 25.2(17) . . . . ?
C26_1 C27_1 C29_1 C19_1 -155.6(10) . . . . ?
C18_1 C27_1 C29_1 C31_1 -151.9(11) . . . . ?
C26_1 C27_1 C29_1 C31_1 27.3(14) . . . . ?
O67_1 C24_1 C30_1 C28_1 3(2) . . . . ?
C23_1 C24_1 C30_1 C28_1 -175.6(12) . . . . ?
O67_1 C24_1 C30_1 C31_1 -172.3(11) . . . . ?
C23_1 C24_1 C30_1 C31_1 8.6(19) . . . . ?
C13_1 C28_1 C30_1 C24_1 31.0(19) . . . . ?
C26_1 C28_1 C30_1 C24_1 -150.4(12) . . . . ?
C13_1 C28_1 C30_1 C31_1 -153.3(11) . . . . ?
C26_1 C28_1 C30_1 C31_1 25.3(16) . . . . ?
C24_1 C30_1 C31_1 C32_1 -8.4(17) . . . . ?
C28_1 C30_1 C31_1 C32_1 175.6(11) . . . . ?
C24_1 C30_1 C31_1 C29_1 168.0(10) . . . . ?
C28_1 C30_1 C31_1 C29_1 -8.1(16) . . . . ?
C19_1 C29_1 C31_1 C32_1 -19.2(15) . . . . ?
C27_1 C29_1 C31_1 C32_1 158.1(10) . . . . ?
C19_1 C29_1 C31_1 C30_1 164.3(10) . . . . ?
C27_1 C29_1 C31_1 C30_1 -18.5(15) . . . . ?
C20_1 C21_1 C32_1 C31_1 -0.8(17) . . . . ?
C34_1 C21_1 C32_1 C31_1 -177.7(9) . . . . ?
C20_1 C21_1 C32_1 C22_1 -175.1(10) . . . . ?
C34_1 C21_1 C32_1 C22_1 8.0(16) . . . . ?
C30_1 C31_1 C32_1 C21_1 -172.1(11) . . . . ?
C29_1 C31_1 C32_1 C21_1 11.6(17) . . . . ?
C30_1 C31_1 C32_1 C22_1 2.4(17) . . . . ?
C29_1 C31_1 C32_1 C22_1 -174.0(10) . . . . ?
C23_1 C22_1 C32_1 C21_1 178.2(11) . . . . ?
C35_1 C22_1 C32_1 C21_1 -0.3(18) . . . . ?
C23_1 C22_1 C32_1 C31_1 3.7(17) . . . . ?
C35_1 C22_1 C32_1 C31_1 -174.8(10) . . . . ?
C35_1 N33_1 C34_1 O36_1 -175.8(10) . . . . ?
C41_1 N33_1 C34_1 O36_1 8.2(13) . . . . ?
C35_1 N33_1 C34_1 C21_1 3.3(13) . . . . ?
C41_1 N33_1 C34_1 C21_1 -172.7(8) . . . . ?
C20_1 C21_1 C34_1 O36_1 -7.3(15) . . . . ?
C32_1 C21_1 C34_1 O36_1 169.7(10) . . . . ?
C20_1 C21_1 C34_1 N33_1 173.7(9) . . . . ?
C32_1 C21_1 C34_1 N33_1 -9.4(13) . . . . ?
C34_1 N33_1 C35_1 O37_1 -178.7(10) . . . . ?
C41_1 N33_1 C35_1 O37_1 -2.9(16) . . . . ?
C34_1 N33_1 C35_1 C22_1 4.2(16) . . . . ?
C41_1 N33_1 C35_1 C22_1 -180.0(9) . . . . ?
C23_1 C22_1 C35_1 O37_1 -1.4(18) . . . . ?
C32_1 C22_1 C35_1 O37_1 177.1(11) . . . . ?
C23_1 C22_1 C35_1 N33_1 175.7(11) . . . . ?
C32_1 C22_1 C35_1 N33_1 -5.8(16) . . . . ?
C42_1 N38_1 N39_1 C40_1 1.7(9) . . . . ?
PD4 N38_1 N39_1 C40_1 172.4(5) . . . . ?
C42_1 N38_1 N39_1 PD3 -168.8(5) . . . . ?
PD4 N38_1 N39_1 PD3 1.9(7) . . . . ?
N38_1 N39_1 C40_1 C41_1 -0.3(9) . . . . ?
PD3 N39_1 C40_1 C41_1 167.7(6) . . . . ?
N38_1 N39_1 C40_1 C44_1 179.1(8) . . . . ?
PD3 N39_1 C40_1 C44_1 -12.9(13) . . . . ?
N39_1 C40_1 C41_1 C42_1 -1.1(10) . . . . ?
C44_1 C40_1 C41_1 C42_1 179.6(9) . . . . ?
N39_1 C40_1 C41_1 N33_1 -177.9(7) . . . . ?
C44_1 C40_1 C41_1 N33_1 2.9(15) . . . . ?
C35_1 N33_1 C41_1 C42_1 -118.8(11) . . . . ?
C34_1 N33_1 C41_1 C42_1 57.4(12) . . . . ?
C35_1 N33_1 C41_1 C40_1 57.3(13) . . . . ?
C34_1 N33_1 C41_1 C40_1 -126.5(9) . . . . ?
N39_1 N38_1 C42_1 C41_1 -2.3(9) . . . . ?
PD4 N38_1 C42_1 C41_1 -171.0(6) . . . . ?
N39_1 N38_1 C42_1 C43_1 -177.9(8) . . . . ?
PD4 N38_1 C42_1 C43_1 13.4(13) . . . . ?
C40_1 C41_1 C42_1 N38_1 2.1(10) . . . . ?
N33_1 C41_1 C42_1 N38_1 178.8(8) . . . . ?
C40_1 C41_1 C42_1 C43_1 177.4(9) . . . . ?
N33_1 C41_1 C42_1 C43_1 -5.9(15) . . . . ?
C27_1 C18_1 O45_1 C46_1 163.6(9) . . . . ?
C17_1 C18_1 O45_1 C46_1 -15.9(15) . . . . ?
C18_1 O45_1 C46_1 C51_1 123.6(11) . . . . ?
C18_1 O45_1 C46_1 C47_1 -66.8(14) . . . . ?
C51_1 C46_1 C47_1 C48_1 -3(2) . . . . ?
O45_1 C46_1 C47_1 C48_1 -172.4(11) . . . . ?
C46_1 C47_1 C48_1 C49_1 4(2) . . . . ?
C47_1 C48_1 C49_1 C50_1 -4(2) . . . . ?
C47_1 C48_1 C49_1 C52_1 177.6(15) . . . . ?
C48_1 C49_1 C50_1 C51_1 3.6(19) . . . . ?
C52_1 C49_1 C50_1 C51_1 -177.7(13) . . . . ?
C47_1 C46_1 C51_1 C50_1 3.2(18) . . . . ?
O45_1 C46_1 C51_1 C50_1 172.7(10) . . . . ?
C49_1 C50_1 C51_1 C46_1 -3.4(19) . . . . ?
C48_1 C49_1 C52_1 C55_1 -128.8(17) . . . . ?
C50_1 C49_1 C52_1 C55_1 53(2) . . . . ?
C48_1 C49_1 C52_1 C54_1 114.4(18) . . . . ?
C50_1 C49_1 C52_1 C54_1 -64.1(19) . . . . ?
C48_1 C49_1 C52_1 C53_1 -3(2) . . . . ?
C50_1 C49_1 C52_1 C53_1 179.0(15) . . . . ?
C29_1 C19_1 O56_1 C57_1 -143.8(10) . . . . ?
C20_1 C19_1 O56_1 C57_1 41.1(13) . . . . ?
C19_1 O56_1 C57_1 C58_1 -152.5(9) . . . . ?
C19_1 O56_1 C57_1 C62_1 33.4(14) . . . . ?
C62_1 C57_1 C58_1 C59_1 -1.5(16) . . . . ?
O56_1 C57_1 C58_1 C59_1 -175.4(9) . . . . ?
C57_1 C58_1 C59_1 C60_1 -0.3(16) . . . . ?
C58_1 C59_1 C60_1 C61_1 1.3(17) . . . . ?
C58_1 C59_1 C60_1 C63_1 -179.9(12) . . . . ?
C59_1 C60_1 C61_1 C62_1 -0.7(17) . . . . ?
C63_1 C60_1 C61_1 C62_1 -179.5(12) . . . . ?
C58_1 C57_1 C62_1 C61_1 2.1(16) . . . . ?
O56_1 C57_1 C62_1 C61_1 175.7(9) . . . . ?
C60_1 C61_1 C62_1 C57_1 -0.9(16) . . . . ?
C59_1 C60_1 C63_1 C65_1 -171.4(14) . . . . ?
C61_1 C60_1 C63_1 C65_1 7(2) . . . . ?
C59_1 C60_1 C63_1 C66_1 70.9(16) . . . . ?
C61_1 C60_1 C63_1 C66_1 -110.4(15) . . . . ?
C59_1 C60_1 C63_1 C64_1 -50.4(19) . . . . ?
C61_1 C60_1 C63_1 C64_1 128.4(14) . . . . ?
C30_1 C24_1 O67_1 C68_1 134.9(12) . . . . ?
C23_1 C24_1 O67_1 C68_1 -46.0(16) . . . . ?
C24_1 O67_1 C68_1 C69_1 -52.2(13) . . . . ?
C24_1 O67_1 C68_1 C73_1 135.1(9) . . . . ?
C73_1 C68_1 C69_1 C70_1 0.0 . . . . ?
O67_1 C68_1 C69_1 C70_1 -172.4(10) . . . . ?
C68_1 C69_1 C70_1 C71_1 0.0 . . . . ?
C69_1 C70_1 C71_1 C72_1 0.0 . . . . ?
C69_1 C70_1 C71_1 C74_1 -177.5(12) . . . . ?
C70_1 C71_1 C72_1 C73_1 0.0 . . . . ?
C74_1 C71_1 C72_1 C73_1 176.8(16) . . . . ?
C71_1 C72_1 C73_1 C68_1 0.0 . . . . ?
C69_1 C68_1 C73_1 C72_1 0.0 . . . . ?
O67_1 C68_1 C73_1 C72_1 173.0(10) . . . . ?
C70_1 C71_1 C74_1 C76_1 165.0(12) . . . . ?
C72_1 C71_1 C74_1 C76_1 -12.1(19) . . . . ?
C70_1 C71_1 C74_1 C75_1 41.9(17) . . . . ?
C72_1 C71_1 C74_1 C75_1 -135.2(17) . . . . ?
C70_1 C71_1 C74_1 C77_1 -81.1(14) . . . . ?
C72_1 C71_1 C74_1 C77_1 101.7(17) . . . . ?
C14_1 C13_1 O78_1 C79_1 -2.6(18) . . . . ?
C28_1 C13_1 O78_1 C79_1 178.1(11) . . . . ?
C13_1 O78_1 C79_1 C84_1 -101.0(14) . . . . ?
C13_1 O78_1 C79_1 C80_1 90.2(13) . . . . ?
C84_1 C79_1 C80_1 C81_1 5.8(19) . . . . ?
O78_1 C79_1 C80_1 C81_1 174.5(10) . . . . ?
C79_1 C80_1 C81_1 C82_1 -1(2) . . . . ?
C80_1 C81_1 C82_1 C83_1 -4(2) . . . . ?
C80_1 C81_1 C82_1 C85_1 -179.6(12) . . . . ?
C81_1 C82_1 C83_1 C84_1 4(2) . . . . ?
C85_1 C82_1 C83_1 C84_1 179.7(13) . . . . ?
C80_1 C79_1 C84_1 C83_1 -6(2) . . . . ?
O78_1 C79_1 C84_1 C83_1 -174.2(11) . . . . ?
C82_1 C83_1 C84_1 C79_1 1(2) . . . . ?
C81_1 C82_1 C85_1 C86_1 -79.1(19) . . . . ?
C83_1 C82_1 C85_1 C86_1 105.1(18) . . . . ?
C81_1 C82_1 C85_1 C87_1 152(2) . . . . ?
C83_1 C82_1 C85_1 C87_1 -24(2) . . . . ?
C81_1 C82_1 C85_1 C88_1 35(2) . . . . ?
C83_1 C82_1 C85_1 C88_1 -140.8(17) . . . . ?
C5_2 N1_2 N2_2 C3_2 1.2(10) . . . . ?
PD1 N1_2 N2_2 C3_2 -174.3(5) . . . . ?
C5_2 N1_2 N2_2 PD2 -175.6(6) . . . . ?
PD1 N1_2 N2_2 PD2 9.0(8) . . . . ?
N1_2 N2_2 C3_2 C4_2 -1.0(10) . . . . ?
PD2 N2_2 C3_2 C4_2 175.2(7) . . . . ?
N1_2 N2_2 C3_2 C6_2 179.5(8) . . . . ?
PD2 N2_2 C3_2 C6_2 -4.3(14) . . . . ?
N2_2 C3_2 C4_2 C5_2 0.4(11) . . . . ?
C6_2 C3_2 C4_2 C5_2 179.9(10) . . . . ?
N2_2 C3_2 C4_2 N8_2 -178.1(9) . . . . ?
C6_2 C3_2 C4_2 N8_2 1.4(16) . . . . ?
C3_2 C4_2 C5_2 N1_2 0.4(11) . . . . ?
N8_2 C4_2 C5_2 N1_2 178.8(9) . . . . ?
C3_2 C4_2 C5_2 C7_2 179.1(11) . . . . ?
N8_2 C4_2 C5_2 C7_2 -2.5(19) . . . . ?
N2_2 N1_2 C5_2 C4_2 -0.9(11) . . . . ?
PD1 N1_2 C5_2 C4_2 173.0(7) . . . . ?
N2_2 N1_2 C5_2 C7_2 -179.8(9) . . . . ?
PD1 N1_2 C5_2 C7_2 -5.8(15) . . . . ?
C5_2 C4_2 N8_2 C10_2 66.9(14) . . . . ?
C3_2 C4_2 N8_2 C10_2 -115.0(11) . . . . ?
C5_2 C4_2 N8_2 C9_2 -118.9(11) . . . . ?
C3_2 C4_2 N8_2 C9_2 59.2(14) . . . . ?
C10_2 N8_2 C9_2 O11_2 176.7(10) . . . . ?
C4_2 N8_2 C9_2 O11_2 2.9(14) . . . . ?
C10_2 N8_2 C9_2 C16_2 -3.4(14) . . . . ?
C4_2 N8_2 C9_2 C16_2 -177.2(8) . . . . ?
C9_2 N8_2 C10_2 O12_2 -178.4(10) . . . . ?
C4_2 N8_2 C10_2 O12_2 -4.6(15) . . . . ?
C9_2 N8_2 C10_2 C15_2 6.2(15) . . . . ?
C4_2 N8_2 C10_2 C15_2 -180.0(9) . . . . ?
C28_2 C13_2 C14_2 C15_2 -0.1(18) . . . . ?
O78_2 C13_2 C14_2 C15_2 177.2(10) . . . . ?
C13_2 C14_2 C15_2 C25_2 -9.0(17) . . . . ?
C13_2 C14_2 C15_2 C10_2 169.7(10) . . . . ?
O12_2 C10_2 C15_2 C14_2 -0.2(16) . . . . ?
N8_2 C10_2 C15_2 C14_2 175.0(10) . . . . ?
O12_2 C10_2 C15_2 C25_2 178.5(10) . . . . ?
N8_2 C10_2 C15_2 C25_2 -6.3(14) . . . . ?
O11_2 C9_2 C16_2 C17_2 -6.2(15) . . . . ?
N8_2 C9_2 C16_2 C17_2 173.9(9) . . . . ?
O11_2 C9_2 C16_2 C25_2 -179.7(10) . . . . ?
N8_2 C9_2 C16_2 C25_2 0.5(14) . . . . ?
C25_2 C16_2 C17_2 C18_2 -7.4(15) . . . . ?
C9_2 C16_2 C17_2 C18_2 179.1(9) . . . . ?
C16_2 C17_2 C18_2 C27_2 1.6(15) . . . . ?
C16_2 C17_2 C18_2 O45_2 174.4(9) . . . . ?
O56_2 C19_2 C20_2 C21_2 174.1(10) . . . . ?
C29_2 C19_2 C20_2 C21_2 -1.1(16) . . . . ?
C19_2 C20_2 C21_2 C32_2 -3.7(16) . . . . ?
C19_2 C20_2 C21_2 C34_2 177.0(10) . . . . ?
C32_2 C22_2 C23_2 C24_2 -7.0(16) . . . . ?
C35_2 C22_2 C23_2 C24_2 174.1(10) . . . . ?
C22_2 C23_2 C24_2 C30_2 0.8(16) . . . . ?
C22_2 C23_2 C24_2 O67_2 172.8(9) . . . . ?
C17_2 C16_2 C25_2 C26_2 1.2(15) . . . . ?
C9_2 C16_2 C25_2 C26_2 174.6(9) . . . . ?
C17_2 C16_2 C25_2 C15_2 -174.1(9) . . . . ?
C9_2 C16_2 C25_2 C15_2 -0.7(14) . . . . ?
C14_2 C15_2 C25_2 C26_2 7.0(15) . . . . ?
C10_2 C15_2 C25_2 C26_2 -171.7(9) . . . . ?
C14_2 C15_2 C25_2 C16_2 -177.6(10) . . . . ?
C10_2 C15_2 C25_2 C16_2 3.7(15) . . . . ?
C16_2 C25_2 C26_2 C27_2 10.6(14) . . . . ?
C15_2 C25_2 C26_2 C27_2 -174.1(9) . . . . ?
C16_2 C25_2 C26_2 C28_2 -171.2(10) . . . . ?
C15_2 C25_2 C26_2 C28_2 4.1(15) . . . . ?
O45_2 C18_2 C27_2 C26_2 -162.4(9) . . . . ?
C17_2 C18_2 C27_2 C26_2 10.5(15) . . . . ?
O45_2 C18_2 C27_2 C29_2 16.1(15) . . . . ?
C17_2 C18_2 C27_2 C29_2 -171.0(9) . . . . ?
C25_2 C26_2 C27_2 C18_2 -16.4(14) . . . . ?
C28_2 C26_2 C27_2 C18_2 165.5(10) . . . . ?
C25_2 C26_2 C27_2 C29_2 165.0(9) . . . . ?
C28_2 C26_2 C27_2 C29_2 -13.2(14) . . . . ?
C14_2 C13_2 C28_2 C26_2 11.1(17) . . . . ?
O78_2 C13_2 C28_2 C26_2 -166.2(10) . . . . ?
C14_2 C13_2 C28_2 C30_2 -172.0(11) . . . . ?
O78_2 C13_2 C28_2 C30_2 10.8(18) . . . . ?
C25_2 C26_2 C28_2 C13_2 -12.9(15) . . . . ?
C27_2 C26_2 C28_2 C13_2 165.2(10) . . . . ?
C25_2 C26_2 C28_2 C30_2 169.9(10) . . . . ?
C27_2 C26_2 C28_2 C30_2 -12.0(15) . . . . ?
O56_2 C19_2 C29_2 C31_2 -164.3(9) . . . . ?
C20_2 C19_2 C29_2 C31_2 11.4(15) . . . . ?
O56_2 C19_2 C29_2 C27_2 9.3(15) . . . . ?
C20_2 C19_2 C29_2 C27_2 -174.9(9) . . . . ?
C18_2 C27_2 C29_2 C19_2 32.6(15) . . . . ?
C26_2 C27_2 C29_2 C19_2 -148.8(10) . . . . ?
C18_2 C27_2 C29_2 C31_2 -153.6(10) . . . . ?
C26_2 C27_2 C29_2 C31_2 25.0(13) . . . . ?
C23_2 C24_2 C30_2 C31_2 10.5(16) . . . . ?
O67_2 C24_2 C30_2 C31_2 -161.7(9) . . . . ?
C23_2 C24_2 C30_2 C28_2 -170.5(10) . . . . ?
O67_2 C24_2 C30_2 C28_2 17.4(15) . . . . ?
C13_2 C28_2 C30_2 C31_2 -150.6(11) . . . . ?
C26_2 C28_2 C30_2 C31_2 26.3(15) . . . . ?
C13_2 C28_2 C30_2 C24_2 30.3(18) . . . . ?
C26_2 C28_2 C30_2 C24_2 -152.7(10) . . . . ?
C24_2 C30_2 C31_2 C29_2 164.8(9) . . . . ?
C28_2 C30_2 C31_2 C29_2 -14.3(15) . . . . ?
C24_2 C30_2 C31_2 C32_2 -15.7(15) . . . . ?
C28_2 C30_2 C31_2 C32_2 165.2(9) . . . . ?
C19_2 C29_2 C31_2 C30_2 162.9(10) . . . . ?
C27_2 C29_2 C31_2 C30_2 -11.2(14) . . . . ?
C19_2 C29_2 C31_2 C32_2 -16.6(14) . . . . ?
C27_2 C29_2 C31_2 C32_2 169.3(8) . . . . ?
C20_2 C21_2 C32_2 C31_2 -1.9(15) . . . . ?
C34_2 C21_2 C32_2 C31_2 177.4(9) . . . . ?
C20_2 C21_2 C32_2 C22_2 -179.3(9) . . . . ?
C34_2 C21_2 C32_2 C22_2 0.0(15) . . . . ?
C30_2 C31_2 C32_2 C21_2 -167.5(10) . . . . ?
C29_2 C31_2 C32_2 C21_2 12.0(14) . . . . ?
C30_2 C31_2 C32_2 C22_2 10.0(14) . . . . ?
C29_2 C31_2 C32_2 C22_2 -170.5(9) . . . . ?
C23_2 C22_2 C32_2 C21_2 179.2(10) . . . . ?
C35_2 C22_2 C32_2 C21_2 -1.9(15) . . . . ?
C23_2 C22_2 C32_2 C31_2 1.8(15) . . . . ?
C35_2 C22_2 C32_2 C31_2 -179.4(9) . . . . ?
C41_2 N33_2 C34_2 O36_2 -1.6(15) . . . . ?
C35_2 N33_2 C34_2 O36_2 173.2(10) . . . . ?
C41_2 N33_2 C34_2 C21_2 -177.5(9) . . . . ?
C35_2 N33_2 C34_2 C21_2 -2.7(15) . . . . ?
C20_2 C21_2 C34_2 O36_2 5.8(17) . . . . ?
C32_2 C21_2 C34_2 O36_2 -173.5(11) . . . . ?
C20_2 C21_2 C34_2 N33_2 -178.5(10) . . . . ?
C32_2 C21_2 C34_2 N33_2 2.2(15) . . . . ?
C34_2 N33_2 C35_2 O37_2 -179.1(10) . . . . ?
C41_2 N33_2 C35_2 O37_2 -4.0(15) . . . . ?
C34_2 N33_2 C35_2 C22_2 0.8(16) . . . . ?
C41_2 N33_2 C35_2 C22_2 175.9(9) . . . . ?
C23_2 C22_2 C35_2 O37_2 0.3(17) . . . . ?
C32_2 C22_2 C35_2 O37_2 -178.6(10) . . . . ?
C23_2 C22_2 C35_2 N33_2 -179.6(10) . . . . ?
C32_2 C22_2 C35_2 N33_2 1.5(15) . . . . ?
C42_2 N38_2 N39_2 C40_2 1.6(9) . . . . ?
PD3 N38_2 N39_2 C40_2 -179.4(6) 2_666 . . . ?
C42_2 N38_2 N39_2 PD4 173.9(6) . . . 2_666 ?
PD3 N38_2 N39_2 PD4 -7.1(8) 2_666 . . 2_666 ?
N38_2 N39_2 C40_2 C41_2 -1.5(10) . . . . ?
PD4 N39_2 C40_2 C41_2 -172.2(7) 2_666 . . . ?
N38_2 N39_2 C40_2 C43_2 174.1(9) . . . . ?
PD4 N39_2 C40_2 C43_2 3.5(14) 2_666 . . . ?
N39_2 C40_2 C41_2 C42_2 0.9(11) . . . . ?
C43_2 C40_2 C41_2 C42_2 -174.4(10) . . . . ?
N39_2 C40_2 C41_2 N33_2 -175.4(9) . . . . ?
C43_2 C40_2 C41_2 N33_2 9.3(17) . . . . ?
C34_2 N33_2 C41_2 C42_2 -108.5(12) . . . . ?
C35_2 N33_2 C41_2 C42_2 76.3(13) . . . . ?
C34_2 N33_2 C41_2 C40_2 67.3(14) . . . . ?
C35_2 N33_2 C41_2 C40_2 -108.0(12) . . . . ?
C40_2 C41_2 C42_2 N38_2 0.1(11) . . . . ?
N33_2 C41_2 C42_2 N38_2 176.5(9) . . . . ?
C40_2 C41_2 C42_2 C44_2 177.3(10) . . . . ?
N33_2 C41_2 C42_2 C44_2 -6.3(18) . . . . ?
N39_2 N38_2 C42_2 C41_2 -1.1(10) . . . . ?
PD3 N38_2 C42_2 C41_2 -179.6(7) 2_666 . . . ?
N39_2 N38_2 C42_2 C44_2 -178.7(8) . . . . ?
PD3 N38_2 C42_2 C44_2 2.7(14) 2_666 . . . ?
C27_2 C18_2 O45_2 C46_2 -149.7(10) . . . . ?
C17_2 C18_2 O45_2 C46_2 37.4(14) . . . . ?
C18_2 O45_2 C46_2 C51_2 -141.6(10) . . . . ?
C18_2 O45_2 C46_2 C47_2 43.5(14) . . . . ?
C51_2 C46_2 C47_2 C48_2 -3.1(16) . . . . ?
O45_2 C46_2 C47_2 C48_2 171.7(9) . . . . ?
C46_2 C47_2 C48_2 C49_2 4.7(17) . . . . ?
C47_2 C48_2 C49_2 C50_2 -3(2) . . . . ?
C47_2 C48_2 C49_2 C52_2 -174.8(13) . . . . ?
C48_2 C49_2 C50_2 C51_2 -1(2) . . . . ?
C52_2 C49_2 C50_2 C51_2 170.6(14) . . . . ?
C47_2 C46_2 C51_2 C50_2 -0.5(17) . . . . ?
O45_2 C46_2 C51_2 C50_2 -175.4(10) . . . . ?
C49_2 C50_2 C51_2 C46_2 3(2) . . . . ?
C50_2 C49_2 C52_2 C55_2 -112(2) . . . . ?
C48_2 C49_2 C52_2 C55_2 60(3) . . . . ?
C50_2 C49_2 C52_2 C54_2 30(3) . . . . ?
C48_2 C49_2 C52_2 C54_2 -158.7(18) . . . . ?
C50_2 C49_2 C52_2 C53_2 130.3(19) . . . . ?
C48_2 C49_2 C52_2 C53_2 -58(2) . . . . ?
C20_2 C19_2 O56_2 C57_2 9.5(16) . . . . ?
C29_2 C19_2 O56_2 C57_2 -175.2(10) . . . . ?
C19_2 O56_2 C57_2 C58_2 -111.0(12) . . . . ?
C19_2 O56_2 C57_2 C62_2 71.8(13) . . . . ?
O56_2 C57_2 C58_2 C59_2 -177.1(11) . . . . ?
C62_2 C57_2 C58_2 C59_2 0.2(18) . . . . ?
C57_2 C58_2 C59_2 C60_2 1(2) . . . . ?
C58_2 C59_2 C60_2 C61_2 -1(2) . . . . ?
C58_2 C59_2 C60_2 C63_2 178.7(15) . . . . ?
C59_2 C60_2 C61_2 C62_2 1(2) . . . . ?
C63_2 C60_2 C61_2 C62_2 -179.3(13) . . . . ?
C60_2 C61_2 C62_2 C57_2 0.2(19) . . . . ?
O56_2 C57_2 C62_2 C61_2 176.6(10) . . . . ?
C58_2 C57_2 C62_2 C61_2 -0.7(16) . . . . ?
C59_2 C60_2 C63_2 C66_2 61(2) . . . . ?
C61_2 C60_2 C63_2 C66_2 -119.1(18) . . . . ?
C59_2 C60_2 C63_2 C64_2 -58(2) . . . . ?
C61_2 C60_2 C63_2 C64_2 121.8(18) . . . . ?
C59_2 C60_2 C63_2 C65_2 -169.9(16) . . . . ?
C61_2 C60_2 C63_2 C65_2 10(2) . . . . ?
C23_2 C24_2 O67_2 C68_2 33.0(14) . . . . ?
C30_2 C24_2 O67_2 C68_2 -154.4(9) . . . . ?
C24_2 O67_2 C68_2 C73_2 -127.1(10) . . . . ?
C24_2 O67_2 C68_2 C69_2 51.3(13) . . . . ?
C73_2 C68_2 C69_2 C70_2 -2.2(16) . . . . ?
O67_2 C68_2 C69_2 C70_2 179.6(9) . . . . ?
C68_2 C69_2 C70_2 C71_2 -1.1(19) . . . . ?
C69_2 C70_2 C71_2 C72_2 5(2) . . . . ?
C69_2 C70_2 C71_2 C74_2 -177.7(13) . . . . ?
C70_2 C71_2 C72_2 C73_2 -5.2(19) . . . . ?
C74_2 C71_2 C72_2 C73_2 177.0(12) . . . . ?
C69_2 C68_2 C73_2 C72_2 1.4(17) . . . . ?
O67_2 C68_2 C73_2 C72_2 179.8(10) . . . . ?
C71_2 C72_2 C73_2 C68_2 2.3(18) . . . . ?
C70_2 C71_2 C74_2 C75_2 57(2) . . . . ?
C72_2 C71_2 C74_2 C75_2 -125.2(17) . . . . ?
C70_2 C71_2 C74_2 C76_2 -176.9(16) . . . . ?
C72_2 C71_2 C74_2 C76_2 1(2) . . . . ?
C70_2 C71_2 C74_2 C77_2 -59(2) . . . . ?
C72_2 C71_2 C74_2 C77_2 118.8(14) . . . . ?
C14_2 C13_2 O78_2 C79_2 -31.6(16) . . . . ?
C28_2 C13_2 O78_2 C79_2 145.7(10) . . . . ?
C13_2 O78_2 C79_2 C84_2 -51.4(15) . . . . ?
C13_2 O78_2 C79_2 C80_2 130.9(10) . . . . ?
C84_2 C79_2 C80_2 C81_2 1.9(17) . . . . ?
O78_2 C79_2 C80_2 C81_2 179.8(11) . . . . ?
C79_2 C80_2 C81_2 C82_2 -3(2) . . . . ?
C80_2 C81_2 C82_2 C83_2 -1(2) . . . . ?
C80_2 C81_2 C82_2 C85_2 179.2(15) . . . . ?
C81_2 C82_2 C83_2 C84_2 5(2) . . . . ?
C85_2 C82_2 C83_2 C84_2 -175.2(14) . . . . ?
C82_2 C83_2 C84_2 C79_2 -6(2) . . . . ?
C80_2 C79_2 C84_2 C83_2 2.4(18) . . . . ?
O78_2 C79_2 C84_2 C83_2 -175.3(11) . . . . ?
C81_2 C82_2 C85_2 C86_2 66(3) . . . . ?
C83_2 C82_2 C85_2 C86_2 -114(2) . . . . ?
C81_2 C82_2 C85_2 C88_2 -148.4(17) . . . . ?
C83_2 C82_2 C85_2 C88_2 32(2) . . . . ?
C81_2 C82_2 C85_2 C87_2 -40(2) . . . . ?
C83_2 C82_2 C85_2 C87_2 140.2(17) . . . . ?
C6_3 N1_3 C2_3 C3_3 -5.3(14) . . . . ?
PD2 N1_3 C2_3 C3_3 -175.2(8) . . . . ?
N1_3 C2_3 C3_3 C4_3 3.0(17) . . . . ?
C2_3 C3_3 C4_3 C5_3 -2(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 2.5(19) . . . . ?
C4_3 C5_3 C6_3 N1_3 -5.0(16) . . . . ?
C4_3 C5_3 C6_3 C7_3 177.3(10) . . . . ?
C2_3 N1_3 C6_3 C5_3 6.4(13) . . . . ?
PD2 N1_3 C6_3 C5_3 177.4(8) . . . . ?
C2_3 N1_3 C6_3 C7_3 -175.7(8) . . . . ?
PD2 N1_3 C6_3 C7_3 -4.7(9) . . . . ?
C5_3 C6_3 C7_3 C8_3 1.6(15) . . . . ?
N1_3 C6_3 C7_3 C8_3 -176.3(8) . . . . ?
C5_3 C6_3 C7_3 N12_3 -177.8(9) . . . . ?
N1_3 C6_3 C7_3 N12_3 4.3(11) . . . . ?
N12_3 C7_3 C8_3 C9_3 -0.5(14) . . . . ?
C6_3 C7_3 C8_3 C9_3 -179.9(10) . . . . ?
C7_3 C8_3 C9_3 C10_3 2.9(17) . . . . ?
C8_3 C9_3 C10_3 C11_3 -5.2(18) . . . . ?
C9_3 C10_3 C11_3 N12_3 5.7(17) . . . . ?
C10_3 C11_3 N12_3 C7_3 -3.4(14) . . . . ?
C10_3 C11_3 N12_3 PD2 179.0(8) . . . . ?
C8_3 C7_3 N12_3 C11_3 0.7(12) . . . . ?
C6_3 C7_3 N12_3 C11_3 -179.9(8) . . . . ?
C8_3 C7_3 N12_3 PD2 178.7(7) . . . . ?
C6_3 C7_3 N12_3 PD2 -1.9(9) . . . . ?
C18_3 N13_3 C14_3 C15_3 1.2(14) . . . . ?
PD1 N13_3 C14_3 C15_3 176.9(7) . . . . ?
N13_3 C14_3 C15_3 C16_3 4.0(16) . . . . ?
C14_3 C15_3 C16_3 C17_3 -4.9(18) . . . . ?
C15_3 C16_3 C17_3 C18_3 0.8(18) . . . . ?
C14_3 N13_3 C18_3 C17_3 -5.5(14) . . . . ?
PD1 N13_3 C18_3 C17_3 178.1(7) . . . . ?
C14_3 N13_3 C18_3 C19_3 175.2(8) . . . . ?
PD1 N13_3 C18_3 C19_3 -1.2(10) . . . . ?
C16_3 C17_3 C18_3 N13_3 4.5(16) . . . . ?
C16_3 C17_3 C18_3 C19_3 -176.2(10) . . . . ?
N13_3 C18_3 C19_3 C20_3 -177.9(9) . . . . ?
C17_3 C18_3 C19_3 C20_3 2.9(16) . . . . ?
N13_3 C18_3 C19_3 N24_3 -1.3(12) . . . . ?
C17_3 C18_3 C19_3 N24_3 179.5(9) . . . . ?
N24_3 C19_3 C20_3 C21_3 -2.0(16) . . . . ?
C18_3 C19_3 C20_3 C21_3 174.4(10) . . . . ?
C19_3 C20_3 C21_3 C22_3 1.9(18) . . . . ?
C20_3 C21_3 C22_3 C23_3 -1.8(18) . . . . ?
C21_3 C22_3 C23_3 N24_3 1.9(17) . . . . ?
C22_3 C23_3 N24_3 C19_3 -2.0(15) . . . . ?
C22_3 C23_3 N24_3 PD1 -179.8(8) . . . . ?
C20_3 C19_3 N24_3 C23_3 2.0(14) . . . . ?
C18_3 C19_3 N24_3 C23_3 -174.8(8) . . . . ?
C20_3 C19_3 N24_3 PD1 -180.0(8) . . . . ?
C18_3 C19_3 N24_3 PD1 3.2(10) . . . . ?
C30_3 N25_3 C26_3 C27_3 -0.7(16) . . . . ?
PD4 N25_3 C26_3 C27_3 177.6(9) . . . . ?
N25_3 C26_3 C27_3 C28_3 -1.1(18) . . . . ?
C26_3 C27_3 C28_3 C29_3 2.6(18) . . . . ?
C27_3 C28_3 C29_3 C30_3 -2.4(17) . . . . ?
C26_3 N25_3 C30_3 C29_3 0.8(14) . . . . ?
PD4 N25_3 C30_3 C29_3 -177.6(7) . . . . ?
C26_3 N25_3 C30_3 C31_3 -172.6(8) . . . . ?
PD4 N25_3 C30_3 C31_3 8.9(10) . . . . ?
C28_3 C29_3 C30_3 N25_3 0.7(15) . . . . ?
C28_3 C29_3 C30_3 C31_3 173.5(9) . . . . ?
N25_3 C30_3 C31_3 N36_3 -6.9(11) . . . . ?
C29_3 C30_3 C31_3 N36_3 179.8(9) . . . . ?
N25_3 C30_3 C31_3 C32_3 173.8(9) . . . . ?
C29_3 C30_3 C31_3 C32_3 0.5(14) . . . . ?
N36_3 C31_3 C32_3 C33_3 2.0(15) . . . . ?
C30_3 C31_3 C32_3 C33_3 -178.7(10) . . . . ?
C31_3 C32_3 C33_3 C34_3 -3.3(18) . . . . ?
C32_3 C33_3 C34_3 C35_3 3.9(18) . . . . ?
C33_3 C34_3 C35_3 N36_3 -3.5(17) . . . . ?
C32_3 C31_3 N36_3 C35_3 -1.6(13) . . . . ?
C30_3 C31_3 N36_3 C35_3 179.1(8) . . . . ?
C32_3 C31_3 N36_3 PD4 -179.3(7) . . . . ?
C30_3 C31_3 N36_3 PD4 1.3(9) . . . . ?
C34_3 C35_3 N36_3 C31_3 2.5(15) . . . . ?
C34_3 C35_3 N36_3 PD4 180.0(8) . . . . ?
C42_3 N37_3 C38_3 C39_3 9.2(14) . . . . ?
PD3 N37_3 C38_3 C39_3 179.8(8) . . . . ?
N37_3 C38_3 C39_3 C40_3 -6.7(16) . . . . ?
C38_3 C39_3 C40_3 C41_3 2.3(16) . . . . ?
C39_3 C40_3 C41_3 C42_3 -1.0(16) . . . . ?
C38_3 N37_3 C42_3 C41_3 -7.6(14) . . . . ?
PD3 N37_3 C42_3 C41_3 -179.3(8) . . . . ?
C38_3 N37_3 C42_3 C43_3 174.1(8) . . . . ?
PD3 N37_3 C42_3 C43_3 2.4(11) . . . . ?
C40_3 C41_3 C42_3 N37_3 3.8(15) . . . . ?
C40_3 C41_3 C42_3 C43_3 -178.2(10) . . . . ?
N37_3 C42_3 C43_3 N48_3 -4.6(13) . . . . ?
C41_3 C42_3 C43_3 N48_3 177.3(10) . . . . ?
N37_3 C42_3 C43_3 C44_3 -177.7(9) . . . . ?
C41_3 C42_3 C43_3 C44_3 4.1(17) . . . . ?
N48_3 C43_3 C44_3 C45_3 -2.0(17) . . . . ?
C42_3 C43_3 C44_3 C45_3 171.0(11) . . . . ?
C43_3 C44_3 C45_3 C46_3 4.4(18) . . . . ?
C44_3 C45_3 C46_3 C47_3 -7.2(18) . . . . ?
C45_3 C46_3 C47_3 N48_3 7.9(18) . . . . ?
C44_3 C43_3 N48_3 C47_3 2.3(15) . . . . ?
C42_3 C43_3 N48_3 C47_3 -171.1(9) . . . . ?
C44_3 C43_3 N48_3 PD3 177.9(8) . . . . ?
C42_3 C43_3 N48_3 PD3 4.5(11) . . . . ?
C46_3 C47_3 N48_3 C43_3 -5.4(16) . . . . ?
C46_3 C47_3 N48_3 PD3 179.7(9) . . . . ?
C5_4 O1_4 C2_4 C3_4 25(2) . . . . ?
O1_4 C2_4 C3_4 C4_4 -4(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -15(2) . . . . ?
C2_4 O1_4 C5_4 C4_4 -34(2) . . . . ?
C3_4 C4_4 C5_4 O1_4 29(2) . . . . ?
C10_4 O6_4 C7_4 C8_4 37.0(14) . . . . ?
O6_4 C7_4 C8_4 C9_4 -20.6(16) . . . . ?
C7_4 C8_4 C9_4 C10_4 -2.3(15) . . . . ?
C7_4 O6_4 C10_4 C9_4 -38.1(13) . . . . ?
C8_4 C9_4 C10_4 O6_4 24.5(15) . . . . ?
C15_4 O11_4 C12_4 C13_4 38(4) . . . . ?
O11_4 C12_4 C13_4 C14_4 -13(4) . . . . ?
C12_4 C13_4 C14_4 C15_4 -13(4) . . . . ?
C12_4 O11_4 C15_4 C14_4 -45(3) . . . . ?
C13_4 C14_4 C15_4 O11_4 34(3) . . . . ?
C20_4 O16_4 C17_4 C18_4 -28(2) . . . . ?
O16_4 C17_4 C18_4 C19_4 7(2) . . . . ?
C17_4 C18_4 C19_4 C20_4 14.4(18) . . . . ?
C17_4 O16_4 C20_4 C19_4 37.6(18) . . . . ?
C18_4 C19_4 C20_4 O16_4 -32.8(17) . . . . ?

_refine_diff_density_max         2.066
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.097




