# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_BPyTPE
_database_code_depnum_ccdc_archive 'CCDC 1552085'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N2'
_chemical_formula_sum            'C36 H26 N2'
_chemical_formula_weight         486.59

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

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

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

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

_cell_length_a                   5.6957(4)
_cell_length_b                   34.431(2)
_cell_length_c                   13.1466(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.142(2)
_cell_angle_gamma                90
_cell_volume                     2578.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8790
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.29

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35464
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.828
_diffrn_reflns_theta_max         22.249
_diffrn_reflns_theta_full        22.249
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6467
_reflns_number_gt                5341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1407P)²+9.3569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1982 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.6(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6467
_refine_ls_number_parameters     710
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.2984
_refine_ls_wR_factor_gt          0.2778
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.035(2) 0.6405(4) 0.7460(10) 0.023(3) Uani 1 1 d D . . . .
C2A C 0.057(2) 0.6046(4) 0.7031(10) 0.023(3) Uani 1 1 d . . . . .
C3A C 0.094(2) 0.6497(4) 0.8528(11) 0.026(3) Uani 1 1 d . . . . .
C4A C -0.061(2) 0.6725(4) 0.9110(11) 0.026(3) Uani 1 1 d . . . . .
H4A H -0.2068 0.6800 0.8817 0.031 Uiso 1 1 calc R U . . .
C5A C -0.010(2) 0.6841(4) 1.0085(10) 0.022(3) Uani 1 1 d . . . . .
H5A H -0.1194 0.6996 1.0447 0.026 Uiso 1 1 calc R U . . .
C6A C 0.202(2) 0.6734(4) 1.0553(9) 0.018(3) Uani 1 1 d . . . . .
C7A C 0.356(2) 0.6509(4) 0.9996(11) 0.026(3) Uani 1 1 d . U . . .
H7A H 0.4993 0.6428 1.0304 0.031 Uiso 1 1 calc R U . . .
C8A C 0.308(2) 0.6396(4) 0.8993(10) 0.024(3) Uani 1 1 d . . . . .
H8A H 0.4212 0.6251 0.8623 0.029 Uiso 1 1 calc R U . . .
C9A C 0.490(3) 0.6844(5) 1.3119(12) 0.040(4) Uani 1 1 d . . . . .
H9A H 0.6274 0.6754 1.3452 0.048 Uiso 1 1 calc R U . . .
C10A C 0.452(3) 0.6726(5) 1.2130(11) 0.036(4) Uani 1 1 d . . . . .
H10A H 0.5626 0.6563 1.1796 0.043 Uiso 1 1 calc R U . . .
C11A C 0.253(2) 0.6846(4) 1.1637(11) 0.026(3) Uani 1 1 d . . . . .
C12A C 0.107(3) 0.7086(5) 1.2159(11) 0.038(4) Uani 1 1 d . . . . .
H12A H -0.0274 0.7189 1.1826 0.045 Uiso 1 1 calc R U . . .
C13A C 0.150(3) 0.7187(5) 1.3184(12) 0.036(4) Uani 1 1 d . U . . .
H13A H 0.0373 0.7335 1.3547 0.043 Uiso 1 1 calc R U . . .
C20A C 0.011(3) 0.5978(4) 0.5960(11) 0.027(4) Uani 1 1 d . . . . .
C21A C -0.145(2) 0.5678(4) 0.5698(11) 0.027(3) Uani 1 1 d . . . . .
H21A H -0.2092 0.5512 0.6201 0.032 Uiso 1 1 calc R U . . .
C22A C -0.203(3) 0.5632(4) 0.4655(11) 0.028(4) Uani 1 1 d . . . . .
H22A H -0.3064 0.5428 0.4473 0.034 Uiso 1 1 calc R U . . .
C23A C -0.119(3) 0.5862(4) 0.3902(11) 0.027(4) Uani 1 1 d . . . . .
C24A C 0.041(3) 0.6148(4) 0.4177(11) 0.032(4) Uani 1 1 d . . . . .
H24A H 0.1087 0.6306 0.3662 0.038 Uiso 1 1 calc R U . . .
C25A C 0.105(3) 0.6208(4) 0.5175(11) 0.031(4) Uani 1 1 d . . . . .
H25A H 0.2139 0.6407 0.5336 0.038 Uiso 1 1 calc R U . . .
C26A C -0.110(3) 0.5862(5) 0.1024(12) 0.037(4) Uani 1 1 d . . . . .
H26A H -0.0118 0.5964 0.0506 0.044 Uiso 1 1 calc R U . . .
C27A C -0.042(3) 0.5922(4) 0.2022(11) 0.030(4) Uani 1 1 d . . . . .
H27A H 0.1028 0.6048 0.2163 0.036 Uiso 1 1 calc R U . . .
C28A C -0.181(3) 0.5801(4) 0.2809(11) 0.027(4) Uani 1 1 d . . . . .
C29A C -0.391(3) 0.5612(5) 0.2553(12) 0.040(4) Uani 1 1 d . . . . .
H29A H -0.4968 0.5524 0.3060 0.047 Uiso 1 1 calc R U . . .
C30A C -0.437(3) 0.5558(6) 0.1526(12) 0.048(5) Uani 1 1 d . . . . .
H30A H -0.5772 0.5426 0.1351 0.058 Uiso 1 1 calc R U . . .
C31A C 0.139(3) 0.5709(4) 0.7647(12) 0.033(4) Uani 1 1 d . . . . .
C32A C 0.024(3) 0.5588(4) 0.8502(11) 0.033(4) Uani 1 1 d . . . . .
H32A H -0.1173 0.5713 0.8703 0.039 Uiso 1 1 calc R U . . .
C33A C 0.113(3) 0.5284(4) 0.9078(13) 0.043(4) Uani 1 1 d . . . . .
H33A H 0.0334 0.5204 0.9677 0.051 Uiso 1 1 calc R U . . .
C34A C 0.319(4) 0.5096(5) 0.8783(15) 0.054(5) Uani 1 1 d . . . . .
H34A H 0.3874 0.4904 0.9209 0.065 Uiso 1 1 calc R U . . .
C35A C 0.424(3) 0.5193(5) 0.7846(13) 0.049(5) Uani 1 1 d . . . . .
H35A H 0.5552 0.5051 0.7602 0.058 Uiso 1 1 calc R U . . .
C36A C 0.333(3) 0.5497(5) 0.7291(14) 0.041(4) Uani 1 1 d . . . . .
H36A H 0.4026 0.5565 0.6659 0.050 Uiso 1 1 calc R U . . .
C1B C 0.464(2) 0.3595(4) 0.3069(10) 0.026(3) Uani 1 1 d . . . . .
C2B C 0.444(2) 0.3956(4) 0.2653(11) 0.025(3) Uani 1 1 d . . . . .
C3B C 0.408(3) 0.3506(4) 0.4150(10) 0.024(3) Uani 1 1 d . . . . .
C4B C 0.197(2) 0.3610(4) 0.4581(12) 0.031(4) Uani 1 1 d . . . . .
H4B H 0.0863 0.3761 0.4211 0.037 Uiso 1 1 calc R U . . .
C5B C 0.150(3) 0.3489(4) 0.5582(11) 0.031(4) Uani 1 1 d . . . . .
H5B H 0.0057 0.3565 0.5888 0.037 Uiso 1 1 calc R U . . .
C6B C 0.303(2) 0.3267(4) 0.6130(10) 0.022(3) Uani 1 1 d . . . . .
C7B C 0.506(2) 0.3170(4) 0.5693(10) 0.019(3) Uani 1 1 d . . . . .
H7B H 0.6178 0.3025 0.6073 0.023 Uiso 1 1 calc R U . . .
C8B C 0.560(3) 0.3277(4) 0.4682(12) 0.030(4) Uani 1 1 d . . . . .
H8B H 0.7011 0.3189 0.4375 0.037 Uiso 1 1 calc R U . . .
C9B C 0.342(3) 0.2814(5) 0.8759(10) 0.033(4) Uani 1 1 d . . . . .
H9B H 0.4531 0.2662 0.9126 0.039 Uiso 1 1 calc R U . . .
C10B C 0.391(3) 0.2904(5) 0.7739(12) 0.035(4) Uani 1 1 d . . . . .
H10B H 0.5250 0.2794 0.7416 0.042 Uiso 1 1 calc R U . . .
C11B C 0.247(2) 0.3151(4) 0.7209(10) 0.021(3) Uani 1 1 d . . . . .
C12B C 0.047(3) 0.3270(5) 0.7720(11) 0.031(4) Uani 1 1 d . . . . .
H12B H -0.0628 0.3432 0.7380 0.037 Uiso 1 1 calc R U . . .
C13B C 0.004(3) 0.3161(5) 0.8703(12) 0.036(4) Uani 1 1 d . . . . .
H13B H -0.1354 0.3252 0.9022 0.044 Uiso 1 1 calc R U . . .
C14B C 0.558(3) 0.3260(5) 0.2463(10) 0.030(4) Uani 1 1 d . . . . .
C15B C 0.768(3) 0.3269(5) 0.1967(10) 0.033(4) Uani 1 1 d . . . . .
H15B H 0.8694 0.3486 0.2046 0.039 Uiso 1 1 calc R U . . .
C16B C 0.835(3) 0.2961(6) 0.1346(12) 0.046(5) Uani 1 1 d . . . . .
H16B H 0.9807 0.2966 0.1000 0.056 Uiso 1 1 calc R U . . .
C17B C 0.688(4) 0.2653(6) 0.1241(14) 0.060(6) Uani 1 1 d . . . . .
H17B H 0.7343 0.2443 0.0816 0.073 Uiso 1 1 calc R U . . .
C18B C 0.470(3) 0.2631(4) 0.1737(13) 0.043(5) Uani 1 1 d . . . . .
H18B H 0.3671 0.2417 0.1641 0.051 Uiso 1 1 calc R U . . .
C19B C 0.412(3) 0.2946(4) 0.2391(12) 0.035(4) Uani 1 1 d . . . . .
H19B H 0.2716 0.2937 0.2778 0.042 Uiso 1 1 calc R U . . .
C20B C 0.486(2) 0.4027(4) 0.1535(9) 0.018(3) Uani 1 1 d . . . . .
C21B C 0.631(3) 0.4325(5) 0.1288(11) 0.032(4) Uani 1 1 d . . . . .
H21B H 0.6895 0.4491 0.1806 0.039 Uiso 1 1 calc R U . . .
C22B C 0.696(3) 0.4392(5) 0.0237(11) 0.035(4) Uani 1 1 d . . . . .
H22B H 0.7958 0.4603 0.0061 0.042 Uiso 1 1 calc R U . . .
C23B C 0.612(3) 0.4149(4) -0.0489(10) 0.024(3) Uani 1 1 d . . . . .
C24B C 0.451(3) 0.3851(4) -0.0221(11) 0.026(3) Uani 1 1 d . . . . .
H24B H 0.3810 0.3694 -0.0731 0.031 Uiso 1 1 calc R U . . .
C25B C 0.398(3) 0.3793(4) 0.0811(11) 0.029(4) Uani 1 1 d . . . . .
H25B H 0.2982 0.3584 0.1000 0.035 Uiso 1 1 calc R U . . .
C26B C 0.601(3) 0.4149(5) -0.3371(12) 0.038(4) Uani 1 1 d . . . . .
H26B H 0.4965 0.4074 -0.3901 0.046 Uiso 1 1 calc R U . . .
C27B C 0.535(3) 0.4075(5) -0.2368(10) 0.032(4) Uani 1 1 d . . . . .
H27B H 0.3921 0.3944 -0.2226 0.038 Uiso 1 1 calc R U . . .
C28B C 0.680(3) 0.4193(4) -0.1580(11) 0.026(4) Uani 1 1 d . . . . .
C29B C 0.891(3) 0.4365(5) -0.1853(12) 0.038(4) Uani 1 1 d . . . . .
H29B H 1.0009 0.4442 -0.1346 0.045 Uiso 1 1 calc R U . . .
C30B C 0.941(3) 0.4421(5) -0.2876(11) 0.032(4) Uani 1 1 d . . . . .
H30B H 1.0852 0.4543 -0.3043 0.038 Uiso 1 1 calc R U . . .
C31B C 0.379(3) 0.4304(4) 0.3254(11) 0.027(4) Uani 1 1 d . . . . .
C32B C 0.507(3) 0.4417(4) 0.4124(10) 0.029(4) Uani 1 1 d . . . . .
H32B H 0.6427 0.4275 0.4325 0.035 Uiso 1 1 calc R U . . .
C33B C 0.434(3) 0.4736(4) 0.4683(13) 0.040(4) Uani 1 1 d . . . . .
H33B H 0.5177 0.4807 0.5280 0.048 Uiso 1 1 calc R U . . .
C34B C 0.245(4) 0.4946(5) 0.4392(15) 0.051(5) Uani 1 1 d . . . . .
H34B H 0.1937 0.5158 0.4797 0.061 Uiso 1 1 calc R U . . .
C35B C 0.126(3) 0.4853(6) 0.3493(16) 0.057(5) Uani 1 1 d . . . . .
H35B H 0.0044 0.5016 0.3248 0.069 Uiso 1 1 calc R U . . .
C36B C 0.186(3) 0.4528(5) 0.2973(12) 0.039(4) Uani 1 1 d . . . . .
H36B H 0.0945 0.4451 0.2403 0.047 Uiso 1 1 calc R U . . .
N1A N 0.347(2) 0.7078(4) 1.3642(9) 0.040(3) Uani 1 1 d . . . . .
N2A N -0.296(3) 0.5680(5) 0.0742(10) 0.048(4) Uani 1 1 d . . . . .
N1B N 0.150(2) 0.2930(4) 0.9238(10) 0.039(3) Uani 1 1 d . . . . .
N2B N 0.804(2) 0.4319(4) -0.3624(10) 0.040(3) Uani 1 1 d . . . . .
C14A C -0.038(5) 0.6745(8) 0.685(3) 0.024(6) Uani 0.63(8) 1 d D U P A 1
C15A C -0.253(5) 0.6754(9) 0.634(3) 0.028(5) Uani 0.63(8) 1 d D U P A 1
H15A H -0.3556 0.6537 0.6380 0.033 Uiso 0.63(8) 1 calc R U P A 1
C16A C -0.320(6) 0.7076(11) 0.5767(19) 0.027(6) Uani 0.63(8) 1 d D U P A 1
H16A H -0.4708 0.7086 0.5461 0.032 Uiso 0.63(8) 1 calc R U P A 1
C17A C -0.162(8) 0.7382(9) 0.5650(19) 0.024(6) Uani 0.63(8) 1 d D U P A 1
H17A H -0.1968 0.7585 0.5186 0.029 Uiso 0.63(8) 1 calc R U P A 1
C18A C 0.048(7) 0.7391(6) 0.621(2) 0.021(5) Uani 0.63(8) 1 d D U P A 1
H18A H 0.1487 0.7611 0.6189 0.026 Uiso 0.63(8) 1 calc R U P A 1
C19A C 0.104(7) 0.7071(7) 0.680(3) 0.026(5) Uani 0.63(8) 1 d D U P A 1
H19A H 0.2457 0.7075 0.7187 0.031 Uiso 0.63(8) 1 calc R U P A 1
C14Z C -0.072(10) 0.6734(13) 0.690(7) 0.026(8) Uiso 0.37(8) 1 d D U P A 2
C15Z C -0.286(9) 0.6684(16) 0.640(5) 0.030(8) Uiso 0.37(8) 1 d D U P A 2
H15Z H -0.3745 0.6454 0.6514 0.036 Uiso 0.37(8) 1 calc R U P A 2
C16Z C -0.373(9) 0.6964(19) 0.574(4) 0.032(8) Uiso 0.37(8) 1 d D U P A 2
H16Z H -0.5186 0.6929 0.5402 0.039 Uiso 0.37(8) 1 calc R U P A 2
C17Z C -0.238(11) 0.7299(14) 0.559(3) 0.019(8) Uiso 0.37(8) 1 d D U P A 2
H17Z H -0.2963 0.7494 0.5150 0.023 Uiso 0.37(8) 1 calc R U P A 2
C18Z C -0.022(11) 0.7358(12) 0.607(4) 0.025(8) Uiso 0.37(8) 1 d D U P A 2
H18Z H 0.0664 0.7587 0.5955 0.030 Uiso 0.37(8) 1 calc R U P A 2
C19Z C 0.058(10) 0.7069(12) 0.672(6) 0.021(8) Uiso 0.37(8) 1 d D U P A 2
H19Z H 0.2060 0.7101 0.7048 0.025 Uiso 0.37(8) 1 calc R U P A 2


_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
C1A C2A 1.364(19) . ?
C1A C14A 1.47(2) . ?
C1A C3A 1.476(19) . ?
C1A C14Z 1.48(3) . ?
C2A C20A 1.45(2) . ?
C2A C31A 1.49(2) . ?
C3A C4A 1.41(2) . ?
C3A C8A 1.41(2) . ?
C4A C5A 1.375(19) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.402(19) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.384(19) . ?
C6A C11A 1.503(19) . ?
C7A C8A 1.402(19) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A N1A 1.34(2) . ?
C9A C10A 1.38(2) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.37(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.36(2) . ?
C12A C13A 1.41(2) . ?
C12A H12A 0.9500 . ?
C13A N1A 1.33(2) . ?
C13A H13A 0.9500 . ?
C20A C21A 1.40(2) . ?
C20A C25A 1.41(2) . ?
C21A C22A 1.42(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.35(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.39(2) . ?
C23A C28A 1.49(2) . ?
C24A C25A 1.38(2) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A N2A 1.29(2) . ?
C26A C27A 1.38(2) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.37(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.40(2) . ?
C29A C30A 1.39(2) . ?
C29A H29A 0.9500 . ?
C30A N2A 1.37(2) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.37(2) . ?
C31A C36A 1.41(2) . ?
C32A C33A 1.39(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.40(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.41(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.38(2) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C1B C2B 1.36(2) . ?
C1B C3B 1.49(2) . ?
C1B C14B 1.50(2) . ?
C2B C31B 1.49(2) . ?
C2B C20B 1.509(19) . ?
C3B C8B 1.36(2) . ?
C3B C4B 1.38(2) . ?
C4B C5B 1.41(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.37(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.334(19) . ?
C6B C11B 1.509(19) . ?
C7B C8B 1.41(2) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B N1B 1.33(2) . ?
C9B C10B 1.41(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.37(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.39(2) . ?
C12B C13B 1.37(2) . ?
C12B H12B 0.9500 . ?
C13B N1B 1.35(2) . ?
C13B H13B 0.9500 . ?
C14B C19B 1.37(2) . ?
C14B C15B 1.37(2) . ?
C15B C16B 1.39(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.36(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.40(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.42(2) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B C25B 1.34(2) . ?
C20B C21B 1.36(2) . ?
C21B C22B 1.45(2) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.36(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.42(2) . ?
C23B C28B 1.495(19) . ?
C24B C25B 1.41(2) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B N2B 1.34(2) . ?
C26B C27B 1.40(2) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.38(2) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.39(2) . ?
C29B C30B 1.39(2) . ?
C29B H29B 0.9500 . ?
C30B N2B 1.30(2) . ?
C30B H30B 0.9500 . ?
C31B C36B 1.39(2) . ?
C31B C32B 1.41(2) . ?
C32B C33B 1.39(2) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.35(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.40(3) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.36(2) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C14A C19A 1.39(2) . ?
C14A C15A 1.40(2) . ?
C15A C16A 1.39(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.39(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.41(2) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.38(2) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C14Z C19Z 1.39(2) . ?
C14Z C15Z 1.40(2) . ?
C15Z C16Z 1.39(3) . ?
C15Z H15Z 0.9500 . ?
C16Z C17Z 1.40(3) . ?
C16Z H16Z 0.9500 . ?
C17Z C18Z 1.39(3) . ?
C17Z H17Z 0.9500 . ?
C18Z C19Z 1.39(3) . ?
C18Z H18Z 0.9500 . ?
C19Z H19Z 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C14A 121(2) . . ?
C2A C1A C3A 124.5(13) . . ?
C14A C1A C3A 114(2) . . ?
C2A C1A C14Z 122(4) . . ?
C3A C1A C14Z 113(4) . . ?
C1A C2A C20A 122.0(13) . . ?
C1A C2A C31A 120.7(12) . . ?
C20A C2A C31A 117.2(12) . . ?
C4A C3A C8A 116.5(12) . . ?
C4A C3A C1A 119.7(12) . . ?
C8A C3A C1A 123.6(13) . . ?
C5A C4A C3A 122.5(13) . . ?
C5A C4A H4A 118.7 . . ?
C3A C4A H4A 118.7 . . ?
C4A C5A C6A 120.9(12) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C7A C6A C5A 117.5(11) . . ?
C7A C6A C11A 121.6(11) . . ?
C5A C6A C11A 120.8(11) . . ?
C6A C7A C8A 122.0(12) . . ?
C6A C7A H7A 119.0 . . ?
C8A C7A H7A 119.0 . . ?
C7A C8A C3A 120.5(13) . . ?
C7A C8A H8A 119.8 . . ?
C3A C8A H8A 119.8 . . ?
N1A C9A C10A 124.8(15) . . ?
N1A C9A H9A 117.6 . . ?
C10A C9A H9A 117.6 . . ?
C11A C10A C9A 118.9(16) . . ?
C11A C10A H10A 120.6 . . ?
C9A C10A H10A 120.6 . . ?
C12A C11A C10A 116.8(15) . . ?
C12A C11A C6A 121.3(13) . . ?
C10A C11A C6A 121.8(13) . . ?
C11A C12A C13A 121.8(15) . . ?
C11A C12A H12A 119.1 . . ?
C13A C12A H12A 119.1 . . ?
N1A C13A C12A 120.6(15) . . ?
N1A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C21A C20A C25A 118.3(13) . . ?
C21A C20A C2A 118.1(14) . . ?
C25A C20A C2A 123.5(14) . . ?
C20A C21A C22A 117.6(14) . . ?
C20A C21A H21A 121.2 . . ?
C22A C21A H21A 121.2 . . ?
C23A C22A C21A 124.2(14) . . ?
C23A C22A H22A 117.9 . . ?
C21A C22A H22A 117.9 . . ?
C22A C23A C24A 117.1(13) . . ?
C22A C23A C28A 122.6(13) . . ?
C24A C23A C28A 120.3(14) . . ?
C25A C24A C23A 121.7(14) . . ?
C25A C24A H24A 119.1 . . ?
C23A C24A H24A 119.1 . . ?
C24A C25A C20A 121.0(14) . . ?
C24A C25A H25A 119.5 . . ?
C20A C25A H25A 119.5 . . ?
N2A C26A C27A 125.1(16) . . ?
N2A C26A H26A 117.4 . . ?
C27A C26A H26A 117.4 . . ?
C28A C27A C26A 120.6(14) . . ?
C28A C27A H27A 119.7 . . ?
C26A C27A H27A 119.7 . . ?
C27A C28A C29A 117.0(13) . . ?
C27A C28A C23A 123.1(13) . . ?
C29A C28A C23A 119.9(14) . . ?
C30A C29A C28A 117.1(16) . . ?
C30A C29A H29A 121.5 . . ?
C28A C29A H29A 121.5 . . ?
N2A C30A C29A 125.7(17) . . ?
N2A C30A H30A 117.2 . . ?
C29A C30A H30A 117.2 . . ?
C32A C31A C36A 119.6(15) . . ?
C32A C31A C2A 122.5(14) . . ?
C36A C31A C2A 117.9(14) . . ?
C31A C32A C33A 120.3(16) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A C34A 120.3(17) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A C35A 119.4(16) . . ?
C33A C34A H34A 120.3 . . ?
C35A C34A H34A 120.3 . . ?
C36A C35A C34A 118.9(17) . . ?
C36A C35A H35A 120.6 . . ?
C34A C35A H35A 120.6 . . ?
C35A C36A C31A 120.9(17) . . ?
C35A C36A H36A 119.5 . . ?
C31A C36A H36A 119.5 . . ?
C2B C1B C3B 123.6(13) . . ?
C2B C1B C14B 121.1(12) . . ?
C3B C1B C14B 115.2(13) . . ?
C1B C2B C31B 123.0(13) . . ?
C1B C2B C20B 121.8(12) . . ?
C31B C2B C20B 115.2(11) . . ?
C8B C3B C4B 119.5(13) . . ?
C8B C3B C1B 118.2(13) . . ?
C4B C3B C1B 121.8(13) . . ?
C3B C4B C5B 118.6(13) . . ?
C3B C4B H4B 120.7 . . ?
C5B C4B H4B 120.7 . . ?
C6B C5B C4B 122.3(13) . . ?
C6B C5B H5B 118.9 . . ?
C4B C5B H5B 118.9 . . ?
C7B C6B C5B 117.8(13) . . ?
C7B C6B C11B 121.7(12) . . ?
C5B C6B C11B 120.4(12) . . ?
C6B C7B C8B 122.1(13) . . ?
C6B C7B H7B 119.0 . . ?
C8B C7B H7B 119.0 . . ?
C3B C8B C7B 119.6(13) . . ?
C3B C8B H8B 120.2 . . ?
C7B C8B H8B 120.2 . . ?
N1B C9B C10B 123.5(14) . . ?
N1B C9B H9B 118.3 . . ?
C10B C9B H9B 118.3 . . ?
C11B C10B C9B 120.1(14) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 115.5(13) . . ?
C10B C11B C6B 120.8(12) . . ?
C12B C11B C6B 123.6(13) . . ?
C13B C12B C11B 121.7(14) . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
N1B C13B C12B 122.8(15) . . ?
N1B C13B H13B 118.6 . . ?
C12B C13B H13B 118.6 . . ?
C19B C14B C15B 121.2(15) . . ?
C19B C14B C1B 115.4(14) . . ?
C15B C14B C1B 123.3(14) . . ?
C14B C15B C16B 120.2(16) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C17B C16B C15B 119.2(17) . . ?
C17B C16B H16B 120.4 . . ?
C15B C16B H16B 120.4 . . ?
C16B C17B C18B 122.6(17) . . ?
C16B C17B H17B 118.7 . . ?
C18B C17B H17B 118.7 . . ?
C17B C18B C19B 116.6(16) . . ?
C17B C18B H18B 121.7 . . ?
C19B C18B H18B 121.7 . . ?
C14B C19B C18B 120.2(16) . . ?
C14B C19B H19B 119.9 . . ?
C18B C19B H19B 119.9 . . ?
C25B C20B C21B 120.7(13) . . ?
C25B C20B C2B 122.3(13) . . ?
C21B C20B C2B 116.9(12) . . ?
C20B C21B C22B 120.5(13) . . ?
C20B C21B H21B 119.8 . . ?
C22B C21B H21B 119.8 . . ?
C23B C22B C21B 118.7(15) . . ?
C23B C22B H22B 120.6 . . ?
C21B C22B H22B 120.6 . . ?
C22B C23B C24B 119.9(13) . . ?
C22B C23B C28B 121.4(14) . . ?
C24B C23B C28B 118.7(13) . . ?
C25B C24B C23B 119.0(13) . . ?
C25B C24B H24B 120.5 . . ?
C23B C24B H24B 120.5 . . ?
C20B C25B C24B 121.1(13) . . ?
C20B C25B H25B 119.4 . . ?
C24B C25B H25B 119.4 . . ?
N2B C26B C27B 123.2(15) . . ?
N2B C26B H26B 118.4 . . ?
C27B C26B H26B 118.4 . . ?
C28B C27B C26B 119.6(15) . . ?
C28B C27B H27B 120.2 . . ?
C26B C27B H27B 120.2 . . ?
C27B C28B C29B 116.6(13) . . ?
C27B C28B C23B 122.2(13) . . ?
C29B C28B C23B 121.2(14) . . ?
C28B C29B C30B 119.2(14) . . ?
C28B C29B H29B 120.4 . . ?
C30B C29B H29B 120.4 . . ?
N2B C30B C29B 124.8(15) . . ?
N2B C30B H30B 117.6 . . ?
C29B C30B H30B 117.6 . . ?
C36B C31B C32B 118.1(13) . . ?
C36B C31B C2B 120.3(13) . . ?
C32B C31B C2B 121.6(13) . . ?
C33B C32B C31B 119.5(14) . . ?
C33B C32B H32B 120.3 . . ?
C31B C32B H32B 120.3 . . ?
C34B C33B C32B 121.0(16) . . ?
C34B C33B H33B 119.5 . . ?
C32B C33B H33B 119.5 . . ?
C33B C34B C35B 120.0(17) . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 119.6(17) . . ?
C36B C35B H35B 120.2 . . ?
C34B C35B H35B 120.2 . . ?
C35B C36B C31B 121.5(15) . . ?
C35B C36B H36B 119.2 . . ?
C31B C36B H36B 119.2 . . ?
C13A N1A C9A 116.9(13) . . ?
C26A N2A C30A 114.4(15) . . ?
C9B N1B C13B 116.2(13) . . ?
C30B N2B C26B 116.6(14) . . ?
C19A C14A C15A 117.9(18) . . ?
C19A C14A C1A 120.4(15) . . ?
C15A C14A C1A 121.7(15) . . ?
C16A C15A C14A 121(2) . . ?
C16A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
C15A C16A C17A 119.2(19) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.4 . . ?
C16A C17A C18A 120.5(18) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C19A C18A C17A 118(2) . . ?
C19A C18A H18A 120.9 . . ?
C17A C18A H18A 120.9 . . ?
C18A C19A C14A 123(2) . . ?
C18A C19A H19A 118.7 . . ?
C14A C19A H19A 118.7 . . ?
C19Z C14Z C15Z 119(3) . . ?
C19Z C14Z C1A 120(2) . . ?
C15Z C14Z C1A 120(2) . . ?
C16Z C15Z C14Z 121(3) . . ?
C16Z C15Z H15Z 119.4 . . ?
C14Z C15Z H15Z 119.4 . . ?
C15Z C16Z C17Z 118(3) . . ?
C15Z C16Z H16Z 121.1 . . ?
C17Z C16Z H16Z 121.1 . . ?
C18Z C17Z C16Z 123(3) . . ?
C18Z C17Z H17Z 118.7 . . ?
C16Z C17Z H17Z 118.7 . . ?
C19Z C18Z C17Z 118(3) . . ?
C19Z C18Z H18Z 121.2 . . ?
C17Z C18Z H18Z 121.2 . . ?
C18Z C19Z C14Z 122(3) . . ?
C18Z C19Z H19Z 119.2 . . ?
C14Z C19Z H19Z 119.2 . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_Zn-BPyTPE-BPDC
_database_code_depnum_ccdc_archive 'CCDC 1552086'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H21 N O4 Zn'
_chemical_formula_sum            'C32 H21 N O4 Zn'
_chemical_formula_weight         548.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.071(2)
_cell_length_b                   15.109(2)
_cell_length_c                   24.650(4)
_cell_angle_alpha                84.430(5)
_cell_angle_beta                 76.275(5)
_cell_angle_gamma                83.485(5)
_cell_volume                     5403.2(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.30

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60003
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.85
_diffrn_reflns_theta_max         25.40
_reflns_number_total             19563
_reflns_number_gt                9216
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0719P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19563
_refine_ls_number_parameters     1161
_refine_ls_number_restraints     4552
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C -0.0150(4) 0.6752(5) 0.2648(3) 0.0415(17) Uani 1 1 d . . .
C2A C -0.0809(5) 0.6569(6) 0.3108(3) 0.059(2) Uani 1 1 d . . .
H2AA H -0.0653 0.6479 0.3462 0.071 Uiso 1 1 calc R . .
C3A C -0.1690(5) 0.6510(6) 0.3080(3) 0.075(3) Uani 1 1 d . . .
H3AA H -0.2134 0.6389 0.3416 0.090 Uiso 1 1 calc R . .
C4A C -0.1957(5) 0.6617(6) 0.2585(3) 0.060(2) Uani 1 1 d . . .
C5A C -0.1287(5) 0.6826(8) 0.2109(4) 0.102(4) Uani 1 1 d . . .
H5AA H -0.1450 0.6933 0.1757 0.122 Uiso 1 1 calc R . .
C6A C -0.0401(6) 0.6880(7) 0.2135(3) 0.088(3) Uani 1 1 d . . .
H6AA H 0.0047 0.7005 0.1802 0.106 Uiso 1 1 calc R . .
C7A C 0.0822(4) 0.6808(4) 0.2672(3) 0.0400(17) Uani 1 1 d . . .
C1B C -0.4739(5) 0.6550(5) 0.2477(3) 0.0447(18) Uani 1 1 d . . .
C2B C -0.4031(5) 0.6523(6) 0.1991(3) 0.071(3) Uani 1 1 d . . .
H2BA H -0.4171 0.6519 0.1635 0.085 Uiso 1 1 calc R . .
C3B C -0.3148(5) 0.6505(6) 0.2031(3) 0.070(3) Uani 1 1 d . . .
H3BA H -0.2672 0.6452 0.1702 0.084 Uiso 1 1 calc R . .
C4B C -0.2912(5) 0.6563(5) 0.2552(3) 0.052(2) Uani 1 1 d . . .
C5B C -0.3603(5) 0.6500(6) 0.3021(3) 0.058(2) Uani 1 1 d . . .
H5BA H -0.3468 0.6478 0.3379 0.070 Uiso 1 1 calc R . .
C6B C -0.4473(5) 0.6468(6) 0.2983(3) 0.060(2) Uani 1 1 d . . .
H6BA H -0.4929 0.6385 0.3318 0.072 Uiso 1 1 calc R . .
C7B C -0.5695(4) 0.6568(4) 0.2451(3) 0.0355(16) Uani 1 1 d . . .
C1C C 0.2532(4) 0.4047(4) 0.2609(2) 0.0311(15) Uani 1 1 d . . .
C2C C 0.2133(5) 0.3546(5) 0.3057(3) 0.0510(19) Uani 1 1 d . . .
H2CA H 0.1830 0.3821 0.3391 0.061 Uiso 1 1 calc R . .
C3C C 0.2156(6) 0.2629(5) 0.3041(3) 0.063(2) Uani 1 1 d . . .
H3CA H 0.1873 0.2290 0.3369 0.075 Uiso 1 1 calc R . .
C4C C 0.2558(5) 0.2205(4) 0.2584(2) 0.0365(16) Uani 1 1 d . . .
C5C C 0.2952(7) 0.2733(5) 0.2124(3) 0.072(3) Uani 1 1 d . . .
H5CA H 0.3281 0.2460 0.1795 0.087 Uiso 1 1 calc R . .
C6C C 0.2883(8) 0.3625(5) 0.2130(3) 0.093(4) Uani 1 1 d . . .
H6CA H 0.3084 0.3974 0.1790 0.112 Uiso 1 1 calc R . .
C7C C 0.2528(4) 0.5039(4) 0.2622(3) 0.0330(15) Uani 1 1 d . . .
C1D C 0.2593(4) -0.0612(4) 0.2532(2) 0.0310(14) Uani 1 1 d . . .
C2D C 0.2702(6) -0.0045(5) 0.2040(3) 0.055(2) Uani 1 1 d . . .
H2DA H 0.2790 -0.0289 0.1688 0.066 Uiso 1 1 calc R . .
C3D C 0.2685(6) 0.0847(4) 0.2064(3) 0.056(2) Uani 1 1 d . . .
H3DA H 0.2743 0.1220 0.1727 0.067 Uiso 1 1 calc R . .
C4D C 0.2584(5) 0.1236(4) 0.2566(2) 0.0345(16) Uani 1 1 d . . .
C5D C 0.2501(5) 0.0672(4) 0.3047(2) 0.0368(16) Uani 1 1 d . . .
H5DA H 0.2444 0.0916 0.3396 0.044 Uiso 1 1 calc R . .
C6D C 0.2499(4) -0.0232(4) 0.3031(2) 0.0278(14) Uani 1 1 d . . .
H6DA H 0.2432 -0.0602 0.3370 0.033 Uiso 1 1 calc R . .
C7D C 0.2585(4) -0.1572(4) 0.2515(2) 0.0283(14) Uani 1 1 d . . .
C1E C 0.9849(4) 0.7346(4) 0.5069(2) 0.0268(14) Uani 1 1 d . . .
C2E C 0.9738(5) 0.6778(4) 0.5554(3) 0.049(2) Uani 1 1 d . . .
H2EA H 0.9633 0.7020 0.5908 0.059 Uiso 1 1 calc R . .
C3E C 0.9778(6) 0.5869(4) 0.5527(3) 0.052(2) Uani 1 1 d . . .
H3EA H 0.9689 0.5494 0.5864 0.062 Uiso 1 1 calc R . .
C4E C 0.9947(5) 0.5485(4) 0.5018(3) 0.0353(17) Uani 1 1 d . . .
C5E C 1.0062(4) 0.6060(4) 0.4534(2) 0.0312(15) Uani 1 1 d . . .
H5EA H 1.0156 0.5828 0.4178 0.037 Uiso 1 1 calc R . .
C6E C 1.0038(5) 0.6969(4) 0.4575(3) 0.0382(18) Uani 1 1 d . . .
H6EA H 1.0160 0.7346 0.4239 0.046 Uiso 1 1 calc R . .
C7E C 0.9879(4) 0.8318(4) 0.5094(3) 0.0255(14) Uani 1 1 d . . .
C1F C 0.7275(4) 1.0203(4) 0.5074(2) 0.0273(14) Uani 1 1 d . . .
C2F C 0.6614(6) 1.0033(7) 0.5545(3) 0.093(4) Uani 1 1 d . . .
H2FA H 0.6761 0.9978 0.5902 0.111 Uiso 1 1 calc R . .
C3F C 0.5733(6) 0.9939(8) 0.5506(4) 0.105(4) Uani 1 1 d . . .
H3FA H 0.5292 0.9787 0.5838 0.126 Uiso 1 1 calc R . .
C4F C 0.5475(4) 1.0055(5) 0.5014(3) 0.0407(17) Uani 1 1 d . . .
C5F C 0.6101(5) 1.0334(5) 0.4572(3) 0.053(2) Uani 1 1 d . . .
H5FA H 0.5927 1.0489 0.4226 0.063 Uiso 1 1 calc R . .
C6F C 0.7008(5) 1.0406(5) 0.4597(3) 0.0463(18) Uani 1 1 d . . .
H6FA H 0.7435 1.0602 0.4271 0.056 Uiso 1 1 calc R . .
C7F C 0.8249(4) 1.0212(4) 0.5097(3) 0.0245(14) Uani 1 1 d . . .
O1A O 0.0997(3) 0.6805(3) 0.31388(17) 0.0402(11) Uani 1 1 d . . .
O2A O 0.1383(3) 0.6870(3) 0.22098(19) 0.0501(13) Uani 1 1 d . . .
O1B O -0.5900(3) 0.6693(3) 0.19815(19) 0.0527(13) Uani 1 1 d . . .
O2B O -0.6284(3) 0.6468(3) 0.29028(18) 0.0421(11) Uani 1 1 d . . .
O1C O 0.2298(3) 0.5351(3) 0.30836(17) 0.0359(11) Uani 1 1 d . . .
O2C O 0.2781(3) 0.5471(3) 0.21558(18) 0.0457(12) Uani 1 1 d . . .
O1D O 0.2716(3) -0.1897(3) 0.20452(17) 0.0411(11) Uani 1 1 d . . .
O2D O 0.2407(3) -0.2033(3) 0.29847(17) 0.0377(11) Uani 1 1 d . . .
O1E O 0.9714(3) 0.8616(3) 0.55655(17) 0.0360(11) Uani 1 1 d . . .
O2E O 1.0044(3) 0.8770(2) 0.46374(16) 0.0268(10) Uani 1 1 d . . .
O1F O 0.8452(3) 1.0133(3) 0.55692(16) 0.0348(11) Uani 1 1 d . . .
O2F O 0.8807(3) 1.0319(3) 0.46422(16) 0.0324(10) Uani 1 1 d . . .
Zn1 Zn 0.23309(4) 0.66546(4) 0.31815(3) 0.02098(17) Uani 1 1 d . . .
Zn2 Zn 0.27765(5) 0.67904(4) 0.19524(3) 0.02238(18) Uani 1 1 d . . .
Zn3 Zn 0.97830(5) 0.99338(4) 0.56172(3) 0.01626(16) Uani 1 1 d . . .
C8C C 0.9858(12) 1.0001(15) 0.9852(6) 0.151(9) Uiso 0.50 1 d PDU A -1
C9C C 0.9870(10) 1.0011(10) 0.9251(6) 0.096(6) Uiso 0.50 1 d PDU A -1
C10C C 0.9299(11) 1.0673(10) 0.9040(5) 0.072(5) Uiso 0.50 1 d PDU A -1
H10A H 0.8938 1.1111 0.9270 0.087 Uiso 0.50 1 calc PR A -1
C11C C 0.9273(11) 1.0672(10) 0.8469(5) 0.059(4) Uiso 0.50 1 d PDU A -1
H11A H 0.8854 1.1085 0.8318 0.071 Uiso 0.50 1 calc PR A -1
C12C C 0.9867(12) 1.0062(10) 0.8128(6) 0.057(5) Uiso 0.50 1 d PDU A -1
C13C C 1.0384(12) 0.9422(11) 0.8369(6) 0.086(5) Uiso 0.50 1 d PDU A -1
H13A H 1.0718 0.8953 0.8153 0.103 Uiso 0.50 1 calc PR A -1
C14C C 1.0441(13) 0.9433(12) 0.8929(7) 0.110(7) Uiso 0.50 1 d PDU A -1
H14A H 1.0878 0.9037 0.9074 0.131 Uiso 0.50 1 calc PR A -1
N1C N 0.9849(10) 0.9975(8) 0.6427(5) 0.018(5) Uiso 0.50 1 d PDU A -1
C15C C 0.9817(9) 1.0746(9) 0.6641(5) 0.034(5) Uiso 0.50 1 d PDU A -1
H15B H 0.9771 1.1277 0.6405 0.041 Uiso 0.50 1 calc PR A -1
C16C C 0.9845(9) 1.0826(8) 0.7184(5) 0.035(4) Uiso 0.50 1 d PDU A -1
H16B H 0.9854 1.1395 0.7315 0.042 Uiso 0.50 1 calc PR A -1
C17C C 0.9860(12) 1.0066(9) 0.7536(6) 0.046(5) Uiso 0.50 1 d PDU A -1
C18C C 0.9950(10) 0.9248(8) 0.7302(5) 0.037(4) Uiso 0.50 1 d PDU A -1
H18B H 1.0011 0.8703 0.7523 0.044 Uiso 0.50 1 calc PR A -1
C19C C 0.9949(11) 0.9246(9) 0.6746(5) 0.035(5) Uiso 0.50 1 d PDU A -1
H19B H 1.0024 0.8688 0.6585 0.043 Uiso 0.50 1 calc PR A -1
C20C C 0.9063(13) 0.9798(17) 1.0274(7) 0.216(12) Uiso 0.50 1 d PDU A -1
C21C C 0.893(2) 0.8939(19) 1.0488(14) 0.316(17) Uiso 0.50 1 d PDU A -1
H21A H 0.9385 0.8467 1.0371 0.379 Uiso 0.50 1 calc PR A -1
C22C C 0.810(3) 0.875(3) 1.0885(17) 0.363(19) Uiso 0.50 1 d PDU A -1
H22A H 0.8016 0.8143 1.1014 0.436 Uiso 0.50 1 calc PR A -1
C23C C 0.743(3) 0.940(3) 1.1088(16) 0.352(19) Uiso 0.50 1 d PDU A -1
H23A H 0.6894 0.9266 1.1360 0.422 Uiso 0.50 1 calc PR A -1
C24C C 0.757(2) 1.026(3) 1.0879(17) 0.345(18) Uiso 0.50 1 d PDU A -1
H24A H 0.7149 1.0740 1.1024 0.414 Uiso 0.50 1 calc PR A -1
C25C C 0.8360(19) 1.043(2) 1.0444(15) 0.290(16) Uiso 0.50 1 d PDU A -1
H25A H 0.8394 1.1016 1.0264 0.348 Uiso 0.50 1 calc PR A -1
C8X C 1.0484(12) 1.0162(14) 1.0076(6) 0.144(8) Uiso 0.50 1 d PDU A -1
C9X C 1.0412(10) 1.0068(13) 1.0691(7) 0.154(10) Uiso 0.50 1 d PDU A -1
C10X C 1.0160(18) 0.9325(14) 1.1012(8) 0.174(11) Uiso 0.50 1 d PDU A -1
H10B H 0.9958 0.8846 1.0863 0.209 Uiso 0.50 1 calc PR A -1
C11X C 1.0210(16) 0.9287(12) 1.1594(8) 0.111(7) Uiso 0.50 1 d PDU A -1
H11B H 1.0069 0.8760 1.1828 0.133 Uiso 0.50 1 calc PR A -1
C12X C 1.0460(12) 1.0010(10) 1.1815(6) 0.050(5) Uiso 0.50 1 d PDU A -1
C13X C 1.0571(14) 1.0776(11) 1.1489(7) 0.106(6) Uiso 0.50 1 d PDU A -1
H13B H 1.0683 1.1294 1.1643 0.127 Uiso 0.50 1 calc PR A -1
C14X C 1.0524(19) 1.0821(14) 1.0928(8) 0.163(9) Uiso 0.50 1 d PDU A -1
H14B H 1.0570 1.1374 1.0709 0.196 Uiso 0.50 1 calc PR A -1
N1X N 1.0314(10) 1.0029(8) 1.3553(5) 0.020(5) Uiso 0.50 1 d PDU . -1
C15X C 1.0408(9) 0.9275(9) 1.3306(5) 0.029(4) Uiso 0.50 1 d PDU A -1
H15C H 1.0451 0.8728 1.3528 0.035 Uiso 0.50 1 calc PR A -1
C16X C 1.0448(9) 0.9239(8) 1.2747(5) 0.033(4) Uiso 0.50 1 d PDU A -1
H16C H 1.0515 0.8679 1.2589 0.040 Uiso 0.50 1 calc PR A -1
C17X C 1.0390(12) 1.0025(8) 1.2418(6) 0.041(5) Uiso 0.50 1 d PDU A -1
C18X C 1.0384(10) 1.0812(8) 1.2666(5) 0.034(4) Uiso 0.50 1 d PDU A -1
H18C H 1.0421 1.1367 1.2449 0.041 Uiso 0.50 1 calc PR A -1
C19X C 1.0326(10) 1.0774(8) 1.3229(5) 0.023(4) Uiso 0.50 1 d PDU A -1
H19C H 1.0291 1.1321 1.3397 0.027 Uiso 0.50 1 calc PR A -1
C20X C 1.1334(13) 1.0554(14) 0.9746(6) 0.138(8) Uiso 0.50 1 d PDU A -1
C21X C 1.122(2) 1.1458(15) 0.9594(13) 0.246(14) Uiso 0.50 1 d PDU A -1
H21B H 1.0644 1.1797 0.9689 0.296 Uiso 0.50 1 calc PR A -1
C22X C 1.203(2) 1.185(2) 0.9287(15) 0.293(16) Uiso 0.50 1 d PDU A -1
H22B H 1.2026 1.2482 0.9219 0.351 Uiso 0.50 1 calc PR A -1
C23X C 1.280(2) 1.130(3) 0.9090(14) 0.270(15) Uiso 0.50 1 d PDU A -1
H23B H 1.3273 1.1522 0.8798 0.325 Uiso 0.50 1 calc PR A -1
C24X C 1.2915(17) 1.044(3) 0.9300(15) 0.275(15) Uiso 0.50 1 d PDU A -1
H24B H 1.3488 1.0089 0.9198 0.330 Uiso 0.50 1 calc PR A -1
C25X C 1.2148(14) 1.007(2) 0.9678(14) 0.247(14) Uiso 0.50 1 d PDU A -1
H25B H 1.2214 0.9499 0.9874 0.296 Uiso 0.50 1 calc PR A -1
C8A C 0.1957(6) 0.6580(7) 0.7504(3) 0.079(3) Uani 0.826(4) 1 d PDU . 2
C9A C 0.2015(5) 0.6572(6) 0.6896(3) 0.063(3) Uani 0.826(4) 1 d PDU . 2
C10A C 0.1642(6) 0.7304(6) 0.6618(3) 0.070(3) Uani 0.826(4) 1 d PDU . 2
H10C H 0.1348 0.7809 0.6813 0.084 Uiso 0.826(4) 1 calc PR . 2
C11A C 0.1705(6) 0.7286(6) 0.6047(3) 0.057(3) Uani 0.826(4) 1 d PDU . 2
H11C H 0.1424 0.7779 0.5859 0.069 Uiso 0.826(4) 1 calc PR . 2
C12A C 0.2153(6) 0.6588(6) 0.5743(3) 0.048(2) Uani 0.826(4) 1 d PDU . 2
C13A C 0.2473(6) 0.5862(6) 0.6038(3) 0.056(2) Uani 0.826(4) 1 d PDU . 2
H13C H 0.2719 0.5335 0.5852 0.067 Uiso 0.826(4) 1 calc PR . 2
C14A C 0.2446(7) 0.5873(6) 0.6607(3) 0.061(3) Uani 0.826(4) 1 d PDU . 2
H14C H 0.2735 0.5383 0.6793 0.073 Uiso 0.826(4) 1 calc PR . 2
N1A N 0.2307(9) 0.6674(7) 0.3996(3) 0.0223(18) Uani 0.826(4) 1 d PDU . 2
C15A C 0.2235(8) 0.7413(7) 0.4254(3) 0.028(2) Uani 0.826(4) 1 d PDU . 2
H15A H 0.2200 0.7970 0.4042 0.033 Uiso 0.826(4) 1 calc PR . 2
C16A C 0.2209(8) 0.7416(6) 0.4819(3) 0.037(2) Uani 0.826(4) 1 d PDU . 2
H16A H 0.2177 0.7963 0.4986 0.044 Uiso 0.826(4) 1 calc PR . 2
C17A C 0.2230(7) 0.6622(6) 0.5135(3) 0.040(2) Uani 0.826(4) 1 d PDU . 2
C18A C 0.2311(6) 0.5850(6) 0.4865(3) 0.038(2) Uani 0.826(4) 1 d PDU . 2
H18A H 0.2326 0.5285 0.5071 0.046 Uiso 0.826(4) 1 calc PR . 2
C19A C 0.2370(10) 0.5894(8) 0.4301(4) 0.034(2) Uani 0.826(4) 1 d PDU . 2
H19A H 0.2458 0.5355 0.4119 0.040 Uiso 0.826(4) 1 calc PR . 2
C8B C 0.2705(5) 0.6549(6) 0.7696(3) 0.068(3) Uani 0.826(4) 1 d PDU . 2
C9B C 0.2731(6) 0.6618(7) 0.8278(3) 0.084(3) Uani 0.826(4) 1 d PDU . 2
C10B C 0.2977(10) 0.7386(8) 0.8460(4) 0.128(4) Uani 0.826(4) 1 d PDU . 2
H10D H 0.3131 0.7890 0.8207 0.154 Uiso 0.826(4) 1 calc PR . 2
C11B C 0.2989(10) 0.7390(8) 0.9040(4) 0.115(4) Uani 0.826(4) 1 d PDU . 2
H11D H 0.3174 0.7900 0.9165 0.138 Uiso 0.826(4) 1 calc PR . 2
C12B C 0.2742(10) 0.6679(7) 0.9424(4) 0.086(3) Uani 0.826(4) 1 d PDU . 2
C13B C 0.2472(8) 0.5942(7) 0.9240(4) 0.081(3) Uani 0.826(4) 1 d PDU . 2
H13D H 0.2288 0.5451 0.9498 0.097 Uiso 0.826(4) 1 calc PR . 2
C14B C 0.2468(8) 0.5912(7) 0.8677(3) 0.083(3) Uani 0.826(4) 1 d PDU . 2
H14D H 0.2281 0.5397 0.8560 0.099 Uiso 0.826(4) 1 calc PR . 2
N1B N 0.2806(6) 0.6794(6) 1.1126(3) 0.0414(18) Uani 0.826(4) 1 d PDU . 2
C15B C 0.2846(7) 0.7505(7) 1.0779(4) 0.090(3) Uani 0.826(4) 1 d PDU . 2
H15D H 0.2875 0.8063 1.0918 0.108 Uiso 0.826(4) 1 calc PR . 2
C16B C 0.2846(9) 0.7485(7) 1.0220(4) 0.104(4) Uani 0.826(4) 1 d PDU . 2
H16D H 0.2933 0.8015 0.9981 0.125 Uiso 0.826(4) 1 calc PR . 2
C17B C 0.2728(9) 0.6736(8) 1.0006(4) 0.079(3) Uani 0.826(4) 1 d PDU . 2
C18B C 0.2799(11) 0.5959(8) 1.0360(4) 0.113(4) Uani 0.826(4) 1 d PDU . 2
H18D H 0.2882 0.5392 1.0210 0.136 Uiso 0.826(4) 1 calc PR . 2
C19B C 0.2751(10) 0.6001(7) 1.0920(4) 0.095(3) Uani 0.826(4) 1 d PDU . 2
H19D H 0.2678 0.5476 1.1165 0.113 Uiso 0.826(4) 1 calc PR . 2
C20A C 0.1010(7) 0.6513(7) 0.7830(4) 0.097(3) Uani 0.826(4) 1 d PDU . 2
C21A C 0.0620(9) 0.7058(10) 0.8258(5) 0.130(5) Uani 0.826(4) 1 d PDU . 2
H21C H 0.0972 0.7468 0.8363 0.156 Uiso 0.826(4) 1 calc PR . 2
C22A C -0.0327(10) 0.7003(12) 0.8546(7) 0.154(6) Uani 0.826(4) 1 d PDU . 2
H22C H -0.0607 0.7438 0.8804 0.185 Uiso 0.826(4) 1 calc PR . 2
C23A C -0.0840(11) 0.6365(13) 0.8469(8) 0.178(6) Uani 0.826(4) 1 d PDU . 2
H23C H -0.1440 0.6311 0.8694 0.214 Uiso 0.826(4) 1 calc PR . 2
C24A C -0.0460(10) 0.5793(13) 0.8051(8) 0.181(6) Uani 0.826(4) 1 d PDU . 2
H24C H -0.0781 0.5321 0.7989 0.217 Uiso 0.826(4) 1 calc PR . 2
C25A C 0.0439(9) 0.5939(10) 0.7714(6) 0.152(5) Uani 0.826(4) 1 d PDU . 2
H25C H 0.0655 0.5618 0.7388 0.182 Uiso 0.826(4) 1 calc PR . 2
C20B C 0.3606(6) 0.6633(7) 0.7326(4) 0.086(3) Uani 0.826(4) 1 d PDU . 2
C21B C 0.3829(10) 0.7418(9) 0.6995(6) 0.147(5) Uani 0.826(4) 1 d PDU . 2
H21D H 0.3370 0.7893 0.6963 0.176 Uiso 0.826(4) 1 calc PR . 2
C22B C 0.4732(11) 0.7488(11) 0.6716(7) 0.155(5) Uani 0.826(4) 1 d PDU . 2
H22D H 0.4935 0.8059 0.6584 0.186 Uiso 0.826(4) 1 calc PR . 2
C23B C 0.5312(10) 0.6767(11) 0.6630(7) 0.142(5) Uani 0.826(4) 1 d PDU . 2
H23D H 0.5851 0.6800 0.6339 0.170 Uiso 0.826(4) 1 calc PR . 2
C24B C 0.5177(9) 0.5996(10) 0.6933(6) 0.138(5) Uani 0.826(4) 1 d PDU . 2
H24D H 0.5638 0.5508 0.6906 0.165 Uiso 0.826(4) 1 calc PR . 2
C25B C 0.4291(8) 0.5951(9) 0.7300(6) 0.125(4) Uani 0.826(4) 1 d PDU . 2
H25D H 0.4173 0.5423 0.7537 0.149 Uiso 0.826(4) 1 calc PR . 2
C8Z C 0.2725(15) 0.7100(19) 0.7349(8) 0.087(6) Uiso 0.174(4) 1 d PDU . 3
C9Z C 0.2567(14) 0.6956(17) 0.6785(8) 0.070(7) Uiso 0.174(4) 1 d PDU . 3
C10Z C 0.211(2) 0.7614(19) 0.6517(11) 0.073(7) Uiso 0.174(4) 1 d PDU . 3
H10E H 0.1853 0.8149 0.6692 0.087 Uiso 0.174(4) 1 calc PR . 3
C11Z C 0.201(2) 0.749(2) 0.5975(11) 0.060(6) Uiso 0.174(4) 1 d PDU . 3
H11E H 0.1692 0.7947 0.5785 0.072 Uiso 0.174(4) 1 calc PR . 3
C12Z C 0.238(2) 0.672(2) 0.5715(10) 0.049(5) Uiso 0.174(4) 1 d PDU . 3
C13Z C 0.283(2) 0.607(2) 0.5995(11) 0.056(6) Uiso 0.174(4) 1 d PDU . 3
H13E H 0.3093 0.5538 0.5821 0.068 Uiso 0.174(4) 1 calc PR . 3
C14Z C 0.293(2) 0.6184(18) 0.6543(10) 0.060(6) Uiso 0.174(4) 1 d PDU . 3
H14E H 0.3246 0.5727 0.6738 0.071 Uiso 0.174(4) 1 calc PR . 3
N1Z N 0.230(4) 0.657(4) 0.4016(15) 0.027(6) Uiso 0.174(4) 1 d PDU . 3
C15Z C 0.206(4) 0.733(4) 0.4269(15) 0.029(6) Uiso 0.174(4) 1 d PDU . 3
H15Z H 0.1884 0.7852 0.4059 0.035 Uiso 0.174(4) 1 calc PR . 3
C16Z C 0.207(4) 0.739(3) 0.4819(15) 0.037(6) Uiso 0.174(4) 1 d PDU . 3
H16Z H 0.1944 0.7954 0.4974 0.044 Uiso 0.174(4) 1 calc PR . 3
C17Z C 0.226(3) 0.663(2) 0.5149(11) 0.041(5) Uiso 0.174(4) 1 d PDU . 3
C18Z C 0.259(3) 0.588(3) 0.4871(14) 0.035(6) Uiso 0.174(4) 1 d PDU . 3
H18Z H 0.2875 0.5375 0.5051 0.042 Uiso 0.174(4) 1 calc PR . 3
C19Z C 0.251(5) 0.586(4) 0.4329(17) 0.030(6) Uiso 0.174(4) 1 d PDU . 3
H19Z H 0.2616 0.5294 0.4170 0.036 Uiso 0.174(4) 1 calc PR . 3
C8Y C 0.2168(16) 0.706(2) 0.7805(8) 0.090(6) Uiso 0.174(4) 1 d PDU . 3
C9Y C 0.2344(15) 0.696(2) 0.8377(8) 0.107(6) Uiso 0.174(4) 1 d PDU . 3
C10Y C 0.219(3) 0.769(2) 0.8688(12) 0.123(8) Uiso 0.174(4) 1 d PDU . 3
H10F H 0.1928 0.8242 0.8554 0.148 Uiso 0.174(4) 1 calc PR . 3
C11Y C 0.242(4) 0.759(2) 0.9215(13) 0.104(8) Uiso 0.174(4) 1 d PDU . 3
H11F H 0.2401 0.8115 0.9407 0.124 Uiso 0.174(4) 1 calc PR . 3
C12Y C 0.267(3) 0.678(3) 0.9459(11) 0.094(5) Uiso 0.174(4) 1 d PDU . 3
C13Y C 0.283(4) 0.606(2) 0.9144(13) 0.092(6) Uiso 0.174(4) 1 d PDU . 3
H13F H 0.2999 0.5481 0.9300 0.110 Uiso 0.174(4) 1 calc PR . 3
C14Y C 0.273(4) 0.617(2) 0.8581(13) 0.094(6) Uiso 0.174(4) 1 d PDU . 3
H14F H 0.2931 0.5697 0.8343 0.113 Uiso 0.174(4) 1 calc PR . 3
N1Y N 0.279(3) 0.679(3) 1.1157(13) 0.066(6) Uiso 0.174(4) 1 d PDU . 3
C15Y C 0.339(2) 0.718(2) 1.0750(14) 0.062(7) Uiso 0.174(4) 1 d PDU . 3
H15E H 0.3845 0.7475 1.0847 0.074 Uiso 0.174(4) 1 calc PR . 3
C16Y C 0.340(2) 0.717(2) 1.0191(13) 0.077(6) Uiso 0.174(4) 1 d PDU . 3
H16E H 0.3824 0.7486 0.9917 0.093 Uiso 0.174(4) 1 calc PR . 3
C17Y C 0.278(3) 0.670(3) 1.0033(10) 0.095(5) Uiso 0.174(4) 1 d PDU . 3
C18Y C 0.216(3) 0.629(3) 1.0457(13) 0.083(6) Uiso 0.174(4) 1 d PDU . 3
H18E H 0.1736 0.5934 1.0371 0.100 Uiso 0.174(4) 1 calc PR . 3
C19Y C 0.216(3) 0.640(3) 1.1003(12) 0.060(7) Uiso 0.174(4) 1 d PDU . 3
H19E H 0.1672 0.6175 1.1287 0.072 Uiso 0.174(4) 1 calc PR . 3
C20Y C 0.1143(15) 0.7087(18) 0.7895(10) 0.108(6) Uiso 0.174(4) 1 d PDU . 3
C21Y C 0.060(2) 0.737(4) 0.8385(15) 0.138(8) Uiso 0.174(4) 1 d PDU . 3
H21E H 0.0878 0.7536 0.8666 0.165 Uiso 0.174(4) 1 calc PR . 3
C22Y C -0.037(2) 0.743(4) 0.847(2) 0.143(8) Uiso 0.174(4) 1 d PDU . 3
H22E H -0.0749 0.7698 0.8793 0.171 Uiso 0.174(4) 1 calc PR . 3
C23Y C -0.074(2) 0.710(4) 0.809(2) 0.159(8) Uiso 0.174(4) 1 d PDU . 3
H23E H -0.1374 0.7033 0.8173 0.191 Uiso 0.174(4) 1 calc PR . 3
C24Y C -0.020(2) 0.685(4) 0.759(2) 0.149(10) Uiso 0.174(4) 1 d PDU . 3
H24E H -0.0475 0.6666 0.7315 0.179 Uiso 0.174(4) 1 calc PR . 3
C25Y C 0.077(2) 0.688(4) 0.7477(16) 0.130(8) Uiso 0.174(4) 1 d PDU . 3
H25E H 0.1142 0.6752 0.7120 0.157 Uiso 0.174(4) 1 calc PR . 3
C20Z C 0.3699(16) 0.733(2) 0.7199(9) 0.127(7) Uiso 0.174(4) 1 d PDU . 3
C21Z C 0.389(2) 0.818(2) 0.700(2) 0.151(8) Uiso 0.174(4) 1 d PDU . 3
H21F H 0.3404 0.8632 0.6979 0.181 Uiso 0.174(4) 1 calc PR . 3
C22Z C 0.481(3) 0.838(3) 0.683(2) 0.158(10) Uiso 0.174(4) 1 d PDU . 3
H22F H 0.4949 0.8954 0.6659 0.190 Uiso 0.174(4) 1 calc PR . 3
C23Z C 0.552(2) 0.775(4) 0.689(2) 0.155(10) Uiso 0.174(4) 1 d PDU . 3
H23F H 0.6128 0.7908 0.6821 0.187 Uiso 0.174(4) 1 calc PR . 3
C24Z C 0.532(2) 0.690(4) 0.707(3) 0.141(7) Uiso 0.174(4) 1 d PDU . 3
H24F H 0.5807 0.6442 0.7081 0.170 Uiso 0.174(4) 1 calc PR . 3
C25Z C 0.4400(19) 0.669(3) 0.724(2) 0.126(6) Uiso 0.174(4) 1 d PDU . 3
H25F H 0.4270 0.6105 0.7385 0.151 Uiso 0.174(4) 1 calc PR . 3


_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
C1A C2A 1.347(9) . ?
C1A C6A 1.393(9) . ?
C1A C7A 1.492(8) . ?
C2A C3A 1.359(9) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.363(9) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.390(10) . ?
C4A C4B 1.473(9) . ?
C5A C6A 1.363(10) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A O1A 1.240(7) . ?
C7A O2A 1.249(7) . ?
C1B C6B 1.387(9) . ?
C1B C2B 1.403(9) . ?
C1B C7B 1.455(9) . ?
C2B C3B 1.354(9) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.426(9) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.363(9) . ?
C5B C6B 1.342(9) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B O2B 1.257(7) . ?
C7B O1B 1.258(7) . ?
C1C C2C 1.335(8) . ?
C1C C6C 1.360(9) . ?
C1C C7C 1.502(8) . ?
C2C C3C 1.386(9) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.334(9) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.373(9) . ?
C4C C4D 1.464(8) . ?
C5C C6C 1.342(10) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C7C O1C 1.231(7) . ?
C7C O2C 1.263(7) . ?
C1D C6D 1.378(8) . ?
C1D C2D 1.403(8) . ?
C1D C7D 1.456(8) . ?
C2D C3D 1.351(9) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.391(8) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.379(8) . ?
C5D C6D 1.371(7) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
C7D O1D 1.266(7) . ?
C7D O2D 1.278(6) . ?
C1E C6E 1.351(8) . ?
C1E C2E 1.390(8) . ?
C1E C7E 1.483(7) . ?
C2E C3E 1.376(8) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.389(8) . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.393(8) . ?
C4E C4E 1.466(11) 2_766 ?
C5E C6E 1.383(8) . ?
C5E H5EA 0.9500 . ?
C6E H6EA 0.9500 . ?
C7E O2E 1.245(6) . ?
C7E O1E 1.247(7) . ?
C1F C6F 1.328(8) . ?
C1F C2F 1.364(9) . ?
C1F C7F 1.483(8) . ?
C2F C3F 1.377(10) . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.351(10) . ?
C3F H3FA 0.9500 . ?
C4F C5F 1.330(9) . ?
C4F C4F 1.477(12) 2_676 ?
C5F C6F 1.399(9) . ?
C5F H5FA 0.9500 . ?
C6F H6FA 0.9500 . ?
C7F O2F 1.239(6) . ?
C7F O1F 1.264(6) . ?
O1A Zn1 2.025(4) . ?
O2A Zn2 2.037(5) . ?
O1B Zn2 2.001(5) 1_455 ?
O2B Zn1 2.034(4) 1_455 ?
O1C Zn1 2.016(4) . ?
O2C Zn2 2.008(4) . ?
O1D Zn2 2.008(4) 1_545 ?
O2D Zn1 2.005(4) 1_545 ?
O1E Zn3 2.023(4) . ?
O2E Zn3 2.024(4) 2_776 ?
O1F Zn3 2.024(4) . ?
O2F Zn3 2.071(4) 2_776 ?
Zn1 N1A 2.002(8) . ?
Zn1 O2D 2.005(4) 1_565 ?
Zn1 O2B 2.033(4) 1_655 ?
Zn1 N1Z 2.04(3) . ?
Zn1 Zn2 2.9354(10) . ?
Zn2 N1Y 1.95(3) 1_554 ?
Zn2 O1B 2.001(5) 1_655 ?
Zn2 O1D 2.008(4) 1_565 ?
Zn2 N1B 2.027(7) 1_554 ?
Zn3 N1X 2.022(12) 2_777 ?
Zn3 O2E 2.024(4) 2_776 ?
Zn3 N1C 2.028(12) . ?
Zn3 O2F 2.071(4) 2_776 ?
Zn3 Zn3 2.9482(14) 2_776 ?
C8C C8X 1.258(17) . ?
C8C C20C 1.429(15) . ?
C8C C9C 1.476(13) . ?
C9C C14C 1.331(12) . ?
C9C C10C 1.389(12) . ?
C10C C11C 1.417(12) . ?
C10C H10A 0.9500 . ?
C11C C12C 1.400(12) . ?
C11C H11A 0.9500 . ?
C12C C13C 1.354(12) . ?
C12C C17C 1.463(19) . ?
C13C C14C 1.404(13) . ?
C13C H13A 0.9500 . ?
C14C H14A 0.9500 . ?
N1C C19C 1.306(11) . ?
N1C C15C 1.317(11) . ?
C15C C16C 1.365(11) . ?
C15C H15B 0.9500 . ?
C16C C17C 1.372(12) . ?
C16C H16B 0.9500 . ?
C17C C18C 1.394(12) . ?
C18C C19C 1.371(11) . ?
C18C H18B 0.9500 . ?
C19C H19B 0.9500 . ?
C20C C25C 1.361(13) . ?
C20C C21C 1.371(13) . ?
C21C C22C 1.426(15) . ?
C21C H21A 0.9500 . ?
C22C C23C 1.370(14) . ?
C22C H22A 0.9500 . ?
C23C C24C 1.367(14) . ?
C23C H23A 0.9500 . ?
C24C C25C 1.427(15) . ?
C24C H24A 0.9500 . ?
C25C H25A 0.9500 . ?
C8X C9X 1.488(13) . ?
C8X C20X 1.496(14) . ?
C9X C10X 1.346(13) . ?
C9X C14X 1.371(13) . ?
C10X C11X 1.450(14) . ?
C10X H10B 0.9500 . ?
C11X C12X 1.393(13) . ?
C11X H11B 0.9500 . ?
C12X C13X 1.347(12) . ?
C12X C17X 1.466(19) . ?
C13X C14X 1.398(13) . ?
C13X H13B 0.9500 . ?
C14X H14B 0.9500 . ?
N1X C19X 1.315(11) . ?
N1X C15X 1.321(11) . ?
N1X Zn3 2.022(12) 2_777 ?
C15X C16X 1.370(11) . ?
C15X H15C 0.9500 . ?
C16X C17X 1.380(12) . ?
C16X H16C 0.9500 . ?
C17X C18X 1.387(11) . ?
C18X C19X 1.364(11) . ?
C18X H18C 0.9500 . ?
C19X H19C 0.9500 . ?
C20X C25X 1.339(13) . ?
C20X C21X 1.384(13) . ?
C21X C22X 1.427(15) . ?
C21X H21B 0.9500 . ?
C22X C23X 1.375(14) . ?
C22X H22B 0.9500 . ?
C23X C24X 1.359(14) . ?
C23X H23B 0.9500 . ?
C24X C25X 1.433(15) . ?
C24X H24B 0.9500 . ?
C25X H25B 0.9500 . ?
C8A C8B 1.317(11) . ?
C8A C20A 1.472(10) . ?
C8A C9A 1.480(8) . ?
C9A C14A 1.348(9) . ?
C9A C10A 1.379(9) . ?
C10A C11A 1.391(9) . ?
C10A H10C 0.9500 . ?
C11A C12A 1.372(8) . ?
C11A H11C 0.9500 . ?
C12A C13A 1.362(8) . ?
C12A C17A 1.473(8) . ?
C13A C14A 1.396(9) . ?
C13A H13C 0.9500 . ?
C14A H14C 0.9500 . ?
N1A C15A 1.320(7) . ?
N1A C19A 1.341(8) . ?
C15A C16A 1.385(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.366(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.378(8) . ?
C18A C19A 1.368(8) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C8B C20B 1.456(10) . ?
C8B C9B 1.459(9) . ?
C9B C10B 1.401(10) . ?
C9B C14B 1.403(10) . ?
C10B C11B 1.435(11) . ?
C10B H10D 0.9500 . ?
C11B C12B 1.383(10) . ?
C11B H11D 0.9500 . ?
C12B C13B 1.379(10) . ?
C12B C17B 1.441(10) . ?
C13B C14B 1.395(9) . ?
C13B H13D 0.9500 . ?
C14B H14D 0.9500 . ?
N1B C15B 1.304(10) . ?
N1B C19B 1.364(10) . ?
N1B Zn2 2.027(7) 1_556 ?
C15B C16B 1.380(10) . ?
C15B H15D 0.9500 . ?
C16B C17B 1.340(10) . ?
C16B H16D 0.9500 . ?
C17B C18B 1.403(11) . ?
C18B C19B 1.372(10) . ?
C18B H18D 0.9500 . ?
C19B H19D 0.9500 . ?
C20A C21A 1.379(10) . ?
C20A C25A 1.382(11) . ?
C21A C22A 1.443(12) . ?
C21A H21C 0.9500 . ?
C22A C23A 1.356(12) . ?
C22A H22C 0.9500 . ?
C23A C24A 1.383(12) . ?
C23A H23C 0.9500 . ?
C24A C25A 1.440(12) . ?
C24A H24C 0.9500 . ?
C25A H25C 0.9500 . ?
C20B C25B 1.368(10) . ?
C20B C21B 1.399(11) . ?
C21B C22B 1.382(12) . ?
C21B H21D 0.9500 . ?
C22B C23B 1.318(12) . ?
C22B H22D 0.9500 . ?
C23B C24B 1.330(12) . ?
C23B H23D 0.9500 . ?
C24B C25B 1.428(12) . ?
C24B H24D 0.9500 . ?
C25B H25D 0.9500 . ?
C8Z C8Y 1.234(16) . ?
C8Z C20Z 1.497(12) . ?
C8Z C9Z 1.504(12) . ?
C9Z C10Z 1.356(13) . ?
C9Z C14Z 1.360(13) . ?
C10Z C11Z 1.409(14) . ?
C10Z H10E 0.9500 . ?
C11Z C12Z 1.375(13) . ?
C11Z H11E 0.9500 . ?
C12Z C13Z 1.362(13) . ?
C12Z C17Z 1.467(13) . ?
C13Z C14Z 1.421(14) . ?
C13Z H13E 0.9500 . ?
C14Z H14E 0.9500 . ?
N1Z C15Z 1.324(14) . ?
N1Z C19Z 1.326(14) . ?
C15Z C16Z 1.370(14) . ?
C15Z H15Z 0.9500 . ?
C16Z C17Z 1.383(13) . ?
C16Z H16Z 0.9500 . ?
C17Z C18Z 1.372(14) . ?
C18Z C19Z 1.373(14) . ?
C18Z H18Z 0.9500 . ?
C19Z H19Z 0.9500 . ?
C8Y C9Y 1.486(12) . ?
C8Y C20Y 1.504(12) . ?
C9Y C10Y 1.362(13) . ?
C9Y C14Y 1.370(13) . ?
C10Y C11Y 1.413(15) . ?
C10Y H10F 0.9500 . ?
C11Y C12Y 1.367(13) . ?
C11Y H11F 0.9500 . ?
C12Y C13Y 1.370(13) . ?
C12Y C17Y 1.458(13) . ?
C13Y C14Y 1.422(14) . ?
C13Y H13F 0.9500 . ?
C14Y H14F 0.9500 . ?
N1Y C15Y 1.318(15) . ?
N1Y C19Y 1.328(15) . ?
N1Y Zn2 1.95(3) 1_556 ?
C15Y C16Y 1.375(14) . ?
C15Y H15E 0.9500 . ?
C16Y C17Y 1.370(14) . ?
C16Y H16E 0.9500 . ?
C17Y C18Y 1.380(14) . ?
C18Y C19Y 1.368(14) . ?
C18Y H18E 0.9500 . ?
C19Y H19E 0.9500 . ?
C20Y C25Y 1.365(13) . ?
C20Y C21Y 1.366(13) . ?
C21Y C22Y 1.421(15) . ?
C21Y H21E 0.9500 . ?
C22Y C23Y 1.368(14) . ?
C22Y H22E 0.9500 . ?
C23Y C24Y 1.362(14) . ?
C23Y H23E 0.9500 . ?
C24Y C25Y 1.423(15) . ?
C24Y H24E 0.9500 . ?
C25Y H25E 0.9500 . ?
C20Z C25Z 1.358(13) . ?
C20Z C21Z 1.369(14) . ?
C21Z C22Z 1.415(15) . ?
C21Z H21F 0.9500 . ?
C22Z C23Z 1.369(14) . ?
C22Z H22F 0.9500 . ?
C23Z C24Z 1.358(14) . ?
C23Z H23F 0.9500 . ?
C24Z C25Z 1.414(15) . ?
C24Z H24F 0.9500 . ?
C25Z H25F 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C6A 117.6(6) . . ?
C2A C1A C7A 122.4(6) . . ?
C6A C1A C7A 119.9(6) . . ?
C1A C2A C3A 121.9(7) . . ?
C1A C2A H2AA 119.1 . . ?
C3A C2A H2AA 119.1 . . ?
C2A C3A C4A 122.0(7) . . ?
C2A C3A H3AA 119.0 . . ?
C4A C3A H3AA 119.0 . . ?
C3A C4A C5A 116.5(7) . . ?
C3A C4A C4B 122.3(7) . . ?
C5A C4A C4B 121.1(7) . . ?
C6A C5A C4A 121.5(8) . . ?
C6A C5A H5AA 119.2 . . ?
C4A C5A H5AA 119.2 . . ?
C5A C6A C1A 120.4(8) . . ?
C5A C6A H6AA 119.8 . . ?
C1A C6A H6AA 119.8 . . ?
O1A C7A O2A 126.2(6) . . ?
O1A C7A C1A 118.0(6) . . ?
O2A C7A C1A 115.8(6) . . ?
C6B C1B C2B 116.4(6) . . ?
C6B C1B C7B 122.0(6) . . ?
C2B C1B C7B 121.3(6) . . ?
C3B C2B C1B 119.7(7) . . ?
C3B C2B H2BA 120.1 . . ?
C1B C2B H2BA 120.1 . . ?
C2B C3B C4B 121.9(7) . . ?
C2B C3B H3BA 119.0 . . ?
C4B C3B H3BA 119.0 . . ?
C5B C4B C3B 116.6(6) . . ?
C5B C4B C4A 121.8(6) . . ?
C3B C4B C4A 121.5(6) . . ?
C6B C5B C4B 120.9(7) . . ?
C6B C5B H5BA 119.5 . . ?
C4B C5B H5BA 119.5 . . ?
C5B C6B C1B 123.3(7) . . ?
C5B C6B H6BA 118.4 . . ?
C1B C6B H6BA 118.4 . . ?
O2B C7B O1B 122.9(6) . . ?
O2B C7B C1B 118.0(6) . . ?
O1B C7B C1B 119.1(6) . . ?
C2C C1C C6C 116.7(6) . . ?
C2C C1C C7C 121.4(6) . . ?
C6C C1C C7C 121.7(6) . . ?
C1C C2C C3C 120.7(7) . . ?
C1C C2C H2CA 119.6 . . ?
C3C C2C H2CA 119.6 . . ?
C4C C3C C2C 122.5(7) . . ?
C4C C3C H3CA 118.7 . . ?
C2C C3C H3CA 118.7 . . ?
C3C C4C C5C 115.9(6) . . ?
C3C C4C C4D 122.6(6) . . ?
C5C C4C C4D 121.5(6) . . ?
C6C C5C C4C 121.4(7) . . ?
C6C C5C H5CA 119.3 . . ?
C4C C5C H5CA 119.3 . . ?
C5C C6C C1C 122.0(7) . . ?
C5C C6C H6CA 119.0 . . ?
C1C C6C H6CA 119.0 . . ?
O1C C7C O2C 126.3(6) . . ?
O1C C7C C1C 117.3(6) . . ?
O2C C7C C1C 116.3(5) . . ?
C6D C1D C2D 117.9(6) . . ?
C6D C1D C7D 121.1(5) . . ?
C2D C1D C7D 121.0(5) . . ?
C3D C2D C1D 120.3(6) . . ?
C3D C2D H2DA 119.8 . . ?
C1D C2D H2DA 119.8 . . ?
C2D C3D C4D 122.1(6) . . ?
C2D C3D H3DA 118.9 . . ?
C4D C3D H3DA 118.9 . . ?
C5D C4D C3D 117.2(6) . . ?
C5D C4D C4C 121.5(5) . . ?
C3D C4D C4C 121.3(5) . . ?
C6D C5D C4D 121.3(5) . . ?
C6D C5D H5DA 119.3 . . ?
C4D C5D H5DA 119.3 . . ?
C5D C6D C1D 121.1(5) . . ?
C5D C6D H6DA 119.5 . . ?
C1D C6D H6DA 119.5 . . ?
O1D C7D O2D 123.8(5) . . ?
O1D C7D C1D 118.9(5) . . ?
O2D C7D C1D 117.2(5) . . ?
C6E C1E C2E 117.7(6) . . ?
C6E C1E C7E 121.2(6) . . ?
C2E C1E C7E 120.7(5) . . ?
C3E C2E C1E 120.5(6) . . ?
C3E C2E H2EA 119.7 . . ?
C1E C2E H2EA 119.7 . . ?
C2E C3E C4E 121.7(6) . . ?
C2E C3E H3EA 119.2 . . ?
C4E C3E H3EA 119.2 . . ?
C3E C4E C5E 117.3(5) . . ?
C3E C4E C4E 122.0(7) . 2_766 ?
C5E C4E C4E 120.6(7) . 2_766 ?
C6E C5E C4E 119.8(5) . . ?
C6E C5E H5EA 120.1 . . ?
C4E C5E H5EA 120.1 . . ?
C1E C6E C5E 123.0(6) . . ?
C1E C6E H6EA 118.5 . . ?
C5E C6E H6EA 118.5 . . ?
O2E C7E O1E 125.7(5) . . ?
O2E C7E C1E 116.6(5) . . ?
O1E C7E C1E 117.7(5) . . ?
C6F C1F C2F 117.4(6) . . ?
C6F C1F C7F 121.1(6) . . ?
C2F C1F C7F 121.4(6) . . ?
C1F C2F C3F 120.3(7) . . ?
C1F C2F H2FA 119.9 . . ?
C3F C2F H2FA 119.9 . . ?
C4F C3F C2F 122.3(8) . . ?
C4F C3F H3FA 118.8 . . ?
C2F C3F H3FA 118.8 . . ?
C5F C4F C3F 116.1(6) . . ?
C5F C4F C4F 122.8(8) . 2_676 ?
C3F C4F C4F 121.0(8) . 2_676 ?
C4F C5F C6F 122.4(7) . . ?
C4F C5F H5FA 118.8 . . ?
C6F C5F H5FA 118.8 . . ?
C1F C6F C5F 120.6(6) . . ?
C1F C6F H6FA 119.7 . . ?
C5F C6F H6FA 119.7 . . ?
O2F C7F O1F 124.6(6) . . ?
O2F C7F C1F 116.6(5) . . ?
O1F C7F C1F 118.8(5) . . ?
C7A O1A Zn1 117.9(4) . . ?
C7A O2A Zn2 135.4(4) . . ?
C7B O1B Zn2 118.8(4) . 1_455 ?
C7B O2B Zn1 138.2(4) . 1_455 ?
C7C O1C Zn1 122.5(4) . . ?
C7C O2C Zn2 131.0(4) . . ?
C7D O1D Zn2 123.6(4) . 1_545 ?
C7D O2D Zn1 132.3(4) . 1_545 ?
C7E O1E Zn3 118.9(4) . . ?
C7E O2E Zn3 136.3(4) . 2_776 ?
C7F O1F Zn3 119.9(4) . . ?
C7F O2F Zn3 134.0(4) . 2_776 ?
N1A Zn1 O2D 96.9(3) . 1_565 ?
N1A Zn1 O1C 103.5(3) . . ?
O2D Zn1 O1C 159.58(16) 1_565 . ?
N1A Zn1 O1A 105.1(4) . . ?
O2D Zn1 O1A 89.72(18) 1_565 . ?
O1C Zn1 O1A 86.38(18) . . ?
N1A Zn1 O2B 97.2(4) . 1_655 ?
O2D Zn1 O2B 88.60(18) 1_565 1_655 ?
O1C Zn1 O2B 87.49(18) . 1_655 ?
O1A Zn1 O2B 157.71(17) . 1_655 ?
N1A Zn1 N1Z 4(2) . . ?
O2D Zn1 N1Z 101.2(17) 1_565 . ?
O1C Zn1 N1Z 99.2(17) . . ?
O1A Zn1 N1Z 104.8(18) . . ?
O2B Zn1 N1Z 97.3(18) 1_655 . ?
N1A Zn1 Zn2 166.8(4) . . ?
O2D Zn1 Zn2 76.70(12) 1_565 . ?
O1C Zn1 Zn2 83.07(12) . . ?
O1A Zn1 Zn2 86.67(12) . . ?
O2B Zn1 Zn2 71.32(12) 1_655 . ?
N1Z Zn1 Zn2 168.4(18) . . ?
N1Y Zn2 O1B 104.8(12) 1_554 1_655 ?
N1Y Zn2 O2C 99.0(12) 1_554 . ?
O1B Zn2 O2C 88.5(2) 1_655 . ?
N1Y Zn2 O1D 101.3(12) 1_554 1_565 ?
O1B Zn2 O1D 88.4(2) 1_655 1_565 ?
O2C Zn2 O1D 159.53(17) . 1_565 ?
N1Y Zn2 N1B 0.7(14) 1_554 1_554 ?
O1B Zn2 N1B 104.1(3) 1_655 1_554 ?
O2C Zn2 N1B 99.1(3) . 1_554 ?
O1D Zn2 N1B 101.3(3) 1_565 1_554 ?
N1Y Zn2 O2A 94.7(12) 1_554 . ?
O1B Zn2 O2A 160.44(18) 1_655 . ?
O2C Zn2 O2A 87.6(2) . . ?
O1D Zn2 O2A 88.62(19) 1_565 . ?
N1B Zn2 O2A 95.4(3) 1_554 . ?
N1Y Zn2 Zn1 166.8(12) 1_554 . ?
O1B Zn2 Zn1 87.56(13) 1_655 . ?
O2C Zn2 Zn1 76.22(12) . . ?
O1D Zn2 Zn1 83.43(12) 1_565 . ?
N1B Zn2 Zn1 167.4(2) 1_554 . ?
O2A Zn2 Zn1 72.89(13) . . ?
N1X Zn3 O1E 100.8(4) 2_777 . ?
N1X Zn3 O2E 100.0(4) 2_777 2_776 ?
O1E Zn3 O2E 159.02(15) . 2_776 ?
N1X Zn3 O1F 102.1(4) 2_777 . ?
O1E Zn3 O1F 87.79(18) . . ?
O2E Zn3 O1F 90.64(17) 2_776 . ?
N1X Zn3 N1C 6.8(7) 2_777 . ?
O1E Zn3 N1C 102.0(4) . . ?
O2E Zn3 N1C 98.4(4) 2_776 . ?
O1F Zn3 N1C 108.8(4) . . ?
N1X Zn3 O2F 98.9(4) 2_777 2_776 ?
O1E Zn3 O2F 86.93(17) . 2_776 ?
O2E Zn3 O2F 87.07(16) 2_776 2_776 ?
O1F Zn3 O2F 158.95(15) . 2_776 ?
N1C Zn3 O2F 92.2(4) . 2_776 ?
N1X Zn3 Zn3 169.5(4) 2_777 2_776 ?
O1E Zn3 Zn3 86.04(12) . 2_776 ?
O2E Zn3 Zn3 72.98(11) 2_776 2_776 ?
O1F Zn3 Zn3 85.94(11) . 2_776 ?
N1C Zn3 Zn3 163.3(4) . 2_776 ?
O2F Zn3 Zn3 73.38(11) 2_776 2_776 ?
C8X C8C C20C 109.9(9) . . ?
C8X C8C C9C 128.7(9) . . ?
C20C C8C C9C 121.4(7) . . ?
C14C C9C C10C 122.5(12) . . ?
C14C C9C C8C 120.5(11) . . ?
C10C C9C C8C 116.9(11) . . ?
C9C C10C C11C 117.8(12) . . ?
C9C C10C H10A 121.1 . . ?
C11C C10C H10A 121.1 . . ?
C12C C11C C10C 119.8(12) . . ?
C12C C11C H11A 120.1 . . ?
C10C C11C H11A 120.1 . . ?
C13C C12C C11C 118.7(12) . . ?
C13C C12C C17C 120.7(13) . . ?
C11C C12C C17C 120.4(13) . . ?
C12C C13C C14C 121.7(13) . . ?
C12C C13C H13A 119.2 . . ?
C14C C13C H13A 119.2 . . ?
C9C C14C C13C 118.7(13) . . ?
C9C C14C H14A 120.7 . . ?
C13C C14C H14A 120.7 . . ?
C19C N1C C15C 117.9(11) . . ?
C19C N1C Zn3 121.6(9) . . ?
C15C N1C Zn3 120.5(9) . . ?
N1C C15C C16C 123.8(12) . . ?
N1C C15C H15B 118.1 . . ?
C16C C15C H15B 118.1 . . ?
C15C C16C C17C 118.5(11) . . ?
C15C C16C H16B 120.7 . . ?
C17C C16C H16B 120.7 . . ?
C16C C17C C18C 117.6(11) . . ?
C16C C17C C12C 123.9(12) . . ?
C18C C17C C12C 118.3(12) . . ?
C19C C18C C17C 118.6(11) . . ?
C19C C18C H18B 120.7 . . ?
C17C C18C H18B 120.7 . . ?
N1C C19C C18C 123.1(12) . . ?
N1C C19C H19B 118.4 . . ?
C18C C19C H19B 118.4 . . ?
C25C C20C C21C 116.3(16) . . ?
C25C C20C C8C 121.6(14) . . ?
C21C C20C C8C 121.7(14) . . ?
C20C C21C C22C 120.6(17) . . ?
C20C C21C H21A 119.7 . . ?
C22C C21C H21A 119.7 . . ?
C23C C22C C21C 122.5(19) . . ?
C23C C22C H22A 118.7 . . ?
C21C C22C H22A 118.7 . . ?
C24C C23C C22C 116.7(18) . . ?
C24C C23C H23A 121.6 . . ?
C22C C23C H23A 121.6 . . ?
C23C C24C C25C 120.1(18) . . ?
C23C C24C H24A 120.0 . . ?
C25C C24C H24A 120.0 . . ?
C20C C25C C24C 123.0(18) . . ?
C20C C25C H25A 118.5 . . ?
C24C C25C H25A 118.5 . . ?
C8C C8X C9X 123.6(10) . . ?
C8C C8X C20X 122.1(9) . . ?
C9X C8X C20X 114.0(8) . . ?
C10X C9X C14X 121.0(14) . . ?
C10X C9X C8X 122.8(12) . . ?
C14X C9X C8X 115.9(11) . . ?
C9X C10X C11X 117.0(15) . . ?
C9X C10X H10B 121.5 . . ?
C11X C10X H10B 121.5 . . ?
C12X C11X C10X 121.1(14) . . ?
C12X C11X H11B 119.5 . . ?
C10X C11X H11B 119.5 . . ?
C13X C12X C11X 118.2(13) . . ?
C13X C12X C17X 118.9(13) . . ?
C11X C12X C17X 121.4(14) . . ?
C12X C13X C14X 121.0(15) . . ?
C12X C13X H13B 119.5 . . ?
C14X C13X H13B 119.5 . . ?
C9X C14X C13X 120.2(15) . . ?
C9X C14X H14B 119.9 . . ?
C13X C14X H14B 119.9 . . ?
C19X N1X C15X 116.9(11) . . ?
C19X N1X Zn3 120.2(9) . 2_777 ?
C15X N1X Zn3 122.9(9) . 2_777 ?
N1X C15X C16X 123.6(12) . . ?
N1X C15X H15C 118.2 . . ?
C16X C15X H15C 118.2 . . ?
C15X C16X C17X 119.1(11) . . ?
C15X C16X H16C 120.4 . . ?
C17X C16X H16C 120.4 . . ?
C16X C17X C18X 117.0(11) . . ?
C16X C17X C12X 120.4(12) . . ?
C18X C17X C12X 122.1(12) . . ?
C19X C18X C17X 118.8(11) . . ?
C19X C18X H18C 120.6 . . ?
C17X C18X H18C 120.6 . . ?
N1X C19X C18X 124.1(11) . . ?
N1X C19X H19C 117.9 . . ?
C18X C19X H19C 117.9 . . ?
C25X C20X C21X 124.2(15) . . ?
C25X C20X C8X 120.2(13) . . ?
C21X C20X C8X 115.0(12) . . ?
C20X C21X C22X 116.1(16) . . ?
C20X C21X H21B 122.0 . . ?
C22X C21X H21B 122.0 . . ?
C23X C22X C21X 118.3(18) . . ?
C23X C22X H22B 120.8 . . ?
C21X C22X H22B 120.8 . . ?
C24X C23X C22X 122.1(19) . . ?
C24X C23X H23B 118.9 . . ?
C22X C23X H23B 118.9 . . ?
C23X C24X C25X 118.2(17) . . ?
C23X C24X H24B 120.9 . . ?
C25X C24X H24B 120.9 . . ?
C20X C25X C24X 117.5(17) . . ?
C20X C25X H25B 121.3 . . ?
C24X C25X H25B 121.3 . . ?
C8B C8A C20A 127.6(6) . . ?
C8B C8A C9A 120.7(6) . . ?
C20A C8A C9A 111.3(6) . . ?
C14A C9A C10A 119.4(7) . . ?
C14A C9A C8A 121.2(7) . . ?
C10A C9A C8A 119.4(7) . . ?
C9A C10A C11A 118.6(8) . . ?
C9A C10A H10C 120.7 . . ?
C11A C10A H10C 120.7 . . ?
C12A C11A C10A 123.0(8) . . ?
C12A C11A H11C 118.5 . . ?
C10A C11A H11C 118.5 . . ?
C13A C12A C11A 116.4(7) . . ?
C13A C12A C17A 122.9(6) . . ?
C11A C12A C17A 120.6(6) . . ?
C12A C13A C14A 121.4(7) . . ?
C12A C13A H13C 119.3 . . ?
C14A C13A H13C 119.3 . . ?
C9A C14A C13A 120.7(7) . . ?
C9A C14A H14C 119.6 . . ?
C13A C14A H14C 119.6 . . ?
C15A N1A C19A 117.5(6) . . ?
C15A N1A Zn1 123.8(6) . . ?
C19A N1A Zn1 118.7(6) . . ?
N1A C15A C16A 123.1(7) . . ?
N1A C15A H15A 118.4 . . ?
C16A C15A H15A 118.4 . . ?
C17A C16A C15A 119.2(7) . . ?
C17A C16A H16A 120.4 . . ?
C15A C16A H16A 120.4 . . ?
C16A C17A C18A 117.6(6) . . ?
C16A C17A C12A 121.5(6) . . ?
C18A C17A C12A 120.9(6) . . ?
C19A C18A C17A 120.1(7) . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
N1A C19A C18A 122.3(7) . . ?
N1A C19A H19A 118.9 . . ?
C18A C19A H19A 118.9 . . ?
C8A C8B C20B 122.2(6) . . ?
C8A C8B C9B 125.6(6) . . ?
C20B C8B C9B 111.0(6) . . ?
C10B C9B C14B 118.2(8) . . ?
C10B C9B C8B 122.1(8) . . ?
C14B C9B C8B 119.6(8) . . ?
C9B C10B C11B 118.1(10) . . ?
C9B C10B H10D 120.9 . . ?
C11B C10B H10D 120.9 . . ?
C12B C11B C10B 122.5(10) . . ?
C12B C11B H11D 118.7 . . ?
C10B C11B H11D 118.7 . . ?
C13B C12B C11B 118.4(8) . . ?
C13B C12B C17B 121.3(8) . . ?
C11B C12B C17B 120.1(8) . . ?
C12B C13B C14B 120.3(9) . . ?
C12B C13B H13D 119.8 . . ?
C14B C13B H13D 119.8 . . ?
C13B C14B C9B 122.3(9) . . ?
C13B C14B H14D 118.9 . . ?
C9B C14B H14D 118.9 . . ?
C15B N1B C19B 117.4(8) . . ?
C15B N1B Zn2 124.7(7) . 1_556 ?
C19B N1B Zn2 117.8(6) . 1_556 ?
N1B C15B C16B 123.1(9) . . ?
N1B C15B H15D 118.4 . . ?
C16B C15B H15D 118.4 . . ?
C17B C16B C15B 121.7(9) . . ?
C17B C16B H16D 119.1 . . ?
C15B C16B H16D 119.1 . . ?
C16B C17B C18B 114.2(8) . . ?
C16B C17B C12B 123.6(8) . . ?
C18B C17B C12B 120.6(8) . . ?
C19B C18B C17B 121.3(10) . . ?
C19B C18B H18D 119.3 . . ?
C17B C18B H18D 119.3 . . ?
N1B C19B C18B 120.3(10) . . ?
N1B C19B H19D 119.9 . . ?
C18B C19B H19D 119.9 . . ?
C21A C20A C25A 115.5(10) . . ?
C21A C20A C8A 121.6(9) . . ?
C25A C20A C8A 122.8(9) . . ?
C20A C21A C22A 119.6(12) . . ?
C20A C21A H21C 120.2 . . ?
C22A C21A H21C 120.2 . . ?
C23A C22A C21A 123.5(14) . . ?
C23A C22A H22C 118.2 . . ?
C21A C22A H22C 118.2 . . ?
C22A C23A C24A 117.8(14) . . ?
C22A C23A H23C 121.1 . . ?
C24A C23A H23C 121.1 . . ?
C23A C24A C25A 117.8(13) . . ?
C23A C24A H24C 121.1 . . ?
C25A C24A H24C 121.1 . . ?
C20A C25A C24A 124.6(12) . . ?
C20A C25A H25C 117.7 . . ?
C24A C25A H25C 117.7 . . ?
C25B C20B C21B 116.5(10) . . ?
C25B C20B C8B 121.3(9) . . ?
C21B C20B C8B 122.2(9) . . ?
C22B C21B C20B 118.6(12) . . ?
C22B C21B H21D 120.7 . . ?
C20B C21B H21D 120.7 . . ?
C23B C22B C21B 120.4(14) . . ?
C23B C22B H22D 119.8 . . ?
C21B C22B H22D 119.8 . . ?
C22B C23B C24B 122.9(14) . . ?
C22B C23B H23D 118.5 . . ?
C24B C23B H23D 118.5 . . ?
C23B C24B C25B 115.5(12) . . ?
C23B C24B H24D 122.3 . . ?
C25B C24B H24D 122.3 . . ?
C20B C25B C24B 123.1(11) . . ?
C20B C25B H25D 118.5 . . ?
C24B C25B H25D 118.5 . . ?
C8Y C8Z C20Z 130.8(10) . . ?
C8Y C8Z C9Z 127.5(10) . . ?
C20Z C8Z C9Z 101.7(8) . . ?
C10Z C9Z C14Z 121.4(14) . . ?
C10Z C9Z C8Z 119.4(12) . . ?
C14Z C9Z C8Z 119.1(12) . . ?
C9Z C10Z C11Z 118.7(17) . . ?
C9Z C10Z H10E 120.7 . . ?
C11Z C10Z H10E 120.7 . . ?
C12Z C11Z C10Z 121.7(17) . . ?
C12Z C11Z H11E 119.2 . . ?
C10Z C11Z H11E 119.2 . . ?
C13Z C12Z C11Z 118.3(14) . . ?
C13Z C12Z C17Z 122.6(12) . . ?
C11Z C12Z C17Z 119.1(12) . . ?
C12Z C13Z C14Z 120.8(17) . . ?
C12Z C13Z H13E 119.6 . . ?
C14Z C13Z H13E 119.6 . . ?
C9Z C14Z C13Z 119.2(16) . . ?
C9Z C14Z H14E 120.4 . . ?
C13Z C14Z H14E 120.4 . . ?
C15Z N1Z C19Z 116(2) . . ?
C15Z N1Z Zn1 116(3) . . ?
C19Z N1Z Zn1 127(3) . . ?
N1Z C15Z C16Z 123(2) . . ?
N1Z C15Z H15Z 118.5 . . ?
C16Z C15Z H15Z 118.5 . . ?
C15Z C16Z C17Z 120.3(18) . . ?
C15Z C16Z H16Z 119.9 . . ?
C17Z C16Z H16Z 119.9 . . ?
C18Z C17Z C16Z 115.8(16) . . ?
C18Z C17Z C12Z 121.9(13) . . ?
C16Z C17Z C12Z 119.5(13) . . ?
C17Z C18Z C19Z 119.0(18) . . ?
C17Z C18Z H18Z 120.5 . . ?
C19Z C18Z H18Z 120.5 . . ?
N1Z C19Z C18Z 124(2) . . ?
N1Z C19Z H19Z 118.2 . . ?
C18Z C19Z H19Z 118.2 . . ?
C8Z C8Y C9Y 128.8(10) . . ?
C8Z C8Y C20Y 126.2(11) . . ?
C9Y C8Y C20Y 105.0(9) . . ?
C10Y C9Y C14Y 119.2(14) . . ?
C10Y C9Y C8Y 119.8(13) . . ?
C14Y C9Y C8Y 120.8(13) . . ?
C9Y C10Y C11Y 118.8(17) . . ?
C9Y C10Y H10F 120.6 . . ?
C11Y C10Y H10F 120.6 . . ?
C12Y C11Y C10Y 122.2(18) . . ?
C12Y C11Y H11F 118.9 . . ?
C10Y C11Y H11F 118.9 . . ?
C11Y C12Y C13Y 118.1(14) . . ?
C11Y C12Y C17Y 120.2(13) . . ?
C13Y C12Y C17Y 121.6(13) . . ?
C12Y C13Y C14Y 119.3(17) . . ?
C12Y C13Y H13F 120.4 . . ?
C14Y C13Y H13F 120.4 . . ?
C9Y C14Y C13Y 120.9(17) . . ?
C9Y C14Y H14F 119.5 . . ?
C13Y C14Y H14F 119.5 . . ?
C15Y N1Y C19Y 116(2) . . ?
C15Y N1Y Zn2 124(2) . 1_556 ?
C19Y N1Y Zn2 120(2) . 1_556 ?
N1Y C15Y C16Y 123.9(19) . . ?
N1Y C15Y H15E 118.0 . . ?
C16Y C15Y H15E 118.0 . . ?
C17Y C16Y C15Y 119.6(18) . . ?
C17Y C16Y H16E 120.2 . . ?
C15Y C16Y H16E 120.2 . . ?
C16Y C17Y C18Y 116.8(15) . . ?
C16Y C17Y C12Y 121.5(13) . . ?
C18Y C17Y C12Y 120.6(14) . . ?
C19Y C18Y C17Y 119.3(18) . . ?
C19Y C18Y H18E 120.4 . . ?
C17Y C18Y H18E 120.4 . . ?
N1Y C19Y C18Y 124(2) . . ?
N1Y C19Y H19E 118.1 . . ?
C18Y C19Y H19E 118.1 . . ?
C25Y C20Y C21Y 121.1(15) . . ?
C25Y C20Y C8Y 120.0(13) . . ?
C21Y C20Y C8Y 118.8(13) . . ?
C20Y C21Y C22Y 120.0(17) . . ?
C20Y C21Y H21E 120.0 . . ?
C22Y C21Y H21E 120.0 . . ?
C23Y C22Y C21Y 118.2(18) . . ?
C23Y C22Y H22E 120.9 . . ?
C21Y C22Y H22E 120.9 . . ?
C24Y C23Y C22Y 121.1(19) . . ?
C24Y C23Y H23E 119.5 . . ?
C22Y C23Y H23E 119.5 . . ?
C23Y C24Y C25Y 120.1(19) . . ?
C23Y C24Y H24E 120.0 . . ?
C25Y C24Y H24E 120.0 . . ?
C20Y C25Y C24Y 118.4(17) . . ?
C20Y C25Y H25E 120.8 . . ?
C24Y C25Y H25E 120.8 . . ?
C25Z C20Z C21Z 119.5(15) . . ?
C25Z C20Z C8Z 121.0(13) . . ?
C21Z C20Z C8Z 119.5(13) . . ?
C20Z C21Z C22Z 119.3(17) . . ?
C20Z C21Z H21F 120.4 . . ?
C22Z C21Z H21F 120.4 . . ?
C23Z C22Z C21Z 121.1(19) . . ?
C23Z C22Z H22F 119.5 . . ?
C21Z C22Z H22F 119.5 . . ?
C24Z C23Z C22Z 118.8(19) . . ?
C24Z C23Z H23F 120.6 . . ?
C22Z C23Z H23F 120.6 . . ?
C23Z C24Z C25Z 120.1(19) . . ?
C23Z C24Z H24F 120.0 . . ?
C25Z C24Z H24F 120.0 . . ?
C20Z C25Z C24Z 120.9(18) . . ?
C20Z C25Z H25F 119.5 . . ?
C24Z C25Z H25F 119.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.331 0.207 -0.011 2176 942 ' '
2 0.000 0.477 0.332 19 3 ' '
3 0.000 0.523 0.668 19 3 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.40
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.127
