# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc10jybt
_database_code_depnum_ccdc_archive 'CCDC 939806'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H34 F6 N8 O4 P Zn'
_chemical_formula_weight         1189.33

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.019(5)
_cell_length_b                   21.295(5)
_cell_length_c                   33.784(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 96.721(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     13589(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             4840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.449
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47946
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.441
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11937
_reflns_number_gt                8955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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
1 0.000 0.070 0.250 839.0 192.7
2 0.000 0.930 0.750 839.2 193.6
3 0.500 0.570 0.250 838.9 192.7
4 0.500 0.430 0.750 839.2 193.6
_platon_squeeze_details          
;
;


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1610P)²+2.5351P]
 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         11937
_refine_ls_number_parameters     884
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.2281
_refine_ls_wR_factor_gt          0.2144
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.107
_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
P1 P 0.78028(6) 0.02479(5) 0.61836(3) 0.0661(3) Uani 1 1 d . . . . .
C28 C 0.0238(5) 0.6030(6) 0.8141(3) 0.090(3) Uani 0.674(6) 1 d D U P A 1
C29 C 0.0598(8) 0.6032(6) 0.8565(2) 0.102(3) Uani 0.674(6) 1 d D U P A 1
C30 C 0.1299(7) 0.6685(5) 0.9066(3) 0.146(4) Uani 0.674(6) 1 d D U P A 1
C31 C 0.1698(7) 0.7297(6) 0.9150(4) 0.194(5) Uani 0.674(6) 1 d D U P A 1
C32 C 0.1538(12) 0.8369(7) 0.9444(8) 0.276(9) Uani 0.674(6) 1 d D U P A 1
C60 C 0.5090(4) 1.2865(3) 0.3913(3) 0.085(2) Uani 0.674(6) 1 d D U P A 1
C61 C 0.4986(5) 1.3516(3) 0.4061(3) 0.119(3) Uani 0.674(6) 1 d D U P A 1
C62 C 0.3917(5) 1.3815(7) 0.4373(5) 0.200(4) Uani 0.674(6) 1 d D U P A 1
C63 C 0.3353(6) 1.3359(8) 0.4433(6) 0.244(5) Uani 0.674(6) 1 d D U P A 1
C64 C 0.2098(9) 1.3157(11) 0.4135(8) 0.284(8) Uani 0.674(6) 1 d D U P A 1
O1 O 0.1025(4) 0.6622(4) 0.86394(19) 0.119(2) Uani 0.674(6) 1 d D U P A 1
O2 O 0.1217(7) 0.7756(5) 0.9320(4) 0.230(4) Uani 0.674(6) 1 d D U P A 1
O3 O 0.4655(4) 1.3526(4) 0.4429(2) 0.162(3) Uani 0.674(6) 1 d D U P A 1
O4 O 0.2616(6) 1.3604(7) 0.4349(6) 0.285(6) Uani 0.674(6) 1 d D U P A 1
C28' C 0.0281(7) 0.6189(11) 0.8154(4) 0.063(4) Uani 0.326(6) 1 d D U P A 2
C29' C 0.0645(13) 0.6135(13) 0.8573(3) 0.082(4) Uani 0.326(6) 1 d D U P A 2
C30' C 0.1445(13) 0.6920(9) 0.8946(6) 0.162(5) Uani 0.326(6) 1 d D U P A 2
C31' C 0.1303(19) 0.7577(8) 0.8816(8) 0.215(6) Uani 0.326(6) 1 d D U P A 2
C32' C 0.116(2) 0.8555(11) 0.9210(11) 0.216(10) Uani 0.326(6) 1 d D U P A 2
C60' C 0.4896(8) 1.3044(6) 0.3950(7) 0.098(4) Uani 0.326(6) 1 d D U P A 2
C61' C 0.4484(12) 1.3658(5) 0.3964(5) 0.143(4) Uani 0.326(6) 1 d D U P A 2
C62' C 0.4060(14) 1.4071(10) 0.4586(8) 0.209(5) Uani 0.326(6) 1 d D U P A 2
C63' C 0.3757(11) 1.3481(12) 0.4745(9) 0.202(6) Uani 0.326(6) 1 d D U P A 2
C64' C 0.2576(15) 1.2945(15) 0.4733(15) 0.276(10) Uani 0.326(6) 1 d D U P A 2
O1' O 0.1346(8) 0.6444(8) 0.8625(5) 0.130(4) Uani 0.326(6) 1 d D U P A 2
O2' O 0.0863(13) 0.7930(10) 0.9082(10) 0.247(7) Uani 0.326(6) 1 d D U P A 2
O3' O 0.4673(10) 1.3971(9) 0.4358(6) 0.196(5) Uani 0.326(6) 1 d D U P A 2
O4' O 0.2967(11) 1.3550(11) 0.4745(9) 0.231(6) Uani 0.326(6) 1 d D U P A 2
C1 C 0.2618(2) 1.03263(18) 0.63367(13) 0.0696(11) Uani 1 1 d . . . . .
H1 H 0.2785 1.0523 0.6120 0.083 Uiso 1 1 calc R U . . .
C2 C 0.2404(3) 1.0697(2) 0.66328(15) 0.0841(13) Uani 1 1 d . . . . .
H2 H 0.2437 1.1132 0.6621 0.101 Uiso 1 1 calc R U . . .
C3 C 0.2139(3) 1.04048(19) 0.69466(13) 0.0771(12) Uani 1 1 d . . . . .
H3 H 0.1991 1.0642 0.7153 0.093 Uiso 1 1 calc R U . . .
C4 C 0.2094(2) 0.97566(19) 0.69545(11) 0.0666(10) Uani 1 1 d . . . . .
H4 H 0.1903 0.9554 0.7161 0.080 Uiso 1 1 calc R U . . .
C5 C 0.23415(18) 0.94093(16) 0.66477(10) 0.0512(8) Uani 1 1 d . . . . .
C6 C 0.23232(17) 0.87160(16) 0.66267(9) 0.0484(7) Uani 1 1 d . . . . .
C7 C 0.20542(19) 0.83306(16) 0.69034(10) 0.0546(8) Uani 1 1 d . . . . .
H7 H 0.1900 0.8503 0.7131 0.066 Uiso 1 1 calc R U . . .
C8 C 0.20152(18) 0.76814(16) 0.68401(9) 0.0519(8) Uani 1 1 d . . . . .
C9 C 0.22876(18) 0.74479(17) 0.65082(10) 0.0528(8) Uani 1 1 d . . . . .
H9 H 0.2288 0.7017 0.6463 0.063 Uiso 1 1 calc R U . . .
C10 C 0.25604(18) 0.78527(15) 0.62418(9) 0.0479(7) Uani 1 1 d . . . . .
C11 C 0.28528(16) 0.76514(16) 0.58733(9) 0.0470(7) Uani 1 1 d . . . . .
C12 C 0.29310(19) 0.70252(17) 0.57685(11) 0.0574(9) Uani 1 1 d . . . . .
H12 H 0.2804 0.6704 0.5933 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3196(2) 0.68913(18) 0.54217(12) 0.0648(10) Uani 1 1 d . . . . .
H13 H 0.3248 0.6475 0.5347 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3390(2) 0.73702(18) 0.51783(11) 0.0613(9) Uani 1 1 d . . . . .
H14 H 0.3567 0.7281 0.4939 0.074 Uiso 1 1 calc R U . . .
C15 C 0.33142(19) 0.79818(17) 0.53007(10) 0.0549(8) Uani 1 1 d . . . . .
H15 H 0.3454 0.8306 0.5143 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1036(2) 0.6500(2) 0.76345(11) 0.0653(10) Uani 1 1 d . . . . .
C17 C 0.0932(2) 0.7140(2) 0.76530(12) 0.0691(11) Uani 1 1 d . . . . .
H17 H 0.0652 0.7314 0.7833 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1261(2) 0.7515(2) 0.73933(11) 0.0640(9) Uani 1 1 d . . . . .
H18 H 0.1201 0.7948 0.7403 0.077 Uiso 1 1 calc R U . . .
C19 C 0.16821(18) 0.72637(18) 0.71163(10) 0.0549(8) Uani 1 1 d . . . . .
C20 C 0.1764(2) 0.66168(17) 0.71007(10) 0.0559(8) Uani 1 1 d . . . . .
H20 H 0.2037 0.6442 0.6917 0.067 Uiso 1 1 calc R U . . .
C21 C 0.1444(2) 0.62296(18) 0.73558(10) 0.0592(9) Uani 1 1 d . . . . .
C22 C 0.1413(2) 0.55545(19) 0.74020(11) 0.0663(10) Uani 1 1 d . . . . .
C23 C 0.1668(3) 0.5052(2) 0.72049(12) 0.0764(12) Uani 1 1 d . . . . .
H23 H 0.1935 0.5116 0.6995 0.092 Uiso 1 1 calc R U . . .
C24 C 0.1518(3) 0.4448(2) 0.73262(14) 0.0908(15) Uani 1 1 d . . . . .
H24 H 0.1702 0.4104 0.7203 0.109 Uiso 1 1 calc R U . . .
C25 C 0.1094(3) 0.4351(3) 0.76310(17) 0.1015(18) Uani 1 1 d . . . . .
H25 H 0.0987 0.3942 0.7701 0.122 Uiso 1 1 calc R U . . .
C26 C 0.0830(3) 0.4846(3) 0.78300(15) 0.0901(15) Uani 1 1 d . . . . .
H26 H 0.0557 0.4776 0.8037 0.108 Uiso 1 1 calc R U . . .
C27 C 0.0981(2) 0.5455(2) 0.77141(12) 0.0743(12) Uani 1 1 d . . . . .
C33 C 0.4446(2) 0.88422(17) 0.63755(10) 0.0544(8) Uani 1 1 d . . . . .
H33 H 0.4218 0.8539 0.6512 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5143(2) 0.89621(17) 0.64939(11) 0.0589(9) Uani 1 1 d . . . . .
H34 H 0.5381 0.8747 0.6709 0.071 Uiso 1 1 calc R U . . .
C35 C 0.54921(19) 0.94065(17) 0.62916(11) 0.0579(9) Uani 1 1 d . . . . .
H35 H 0.5966 0.9499 0.6369 0.069 Uiso 1 1 calc R U . . .
C36 C 0.51195(19) 0.97112(16) 0.59702(11) 0.0560(8) Uani 1 1 d . . . . .
H36 H 0.5343 1.0007 0.5825 0.067 Uiso 1 1 calc R U . . .
C37 C 0.44108(17) 0.95707(14) 0.58675(9) 0.0440(7) Uani 1 1 d . . . . .
C38 C 0.39591(17) 0.98797(14) 0.55276(9) 0.0456(7) Uani 1 1 d . . . . .
C39 C 0.41971(18) 1.03227(15) 0.52808(10) 0.0493(8) Uani 1 1 d . . . . .
H39 H 0.4671 1.0441 0.5312 0.059 Uiso 1 1 calc R U . . .
C40 C 0.37222(18) 1.05976(16) 0.49799(9) 0.0500(8) Uani 1 1 d . . . . .
C41 C 0.30214(18) 1.03799(15) 0.49400(10) 0.0487(7) Uani 1 1 d . . . . .
H41 H 0.2692 1.0543 0.4741 0.058 Uiso 1 1 calc R U . . .
C42 C 0.28183(17) 0.99256(15) 0.51946(9) 0.0468(7) Uani 1 1 d . . . . .
C43 C 0.20822(17) 0.96808(15) 0.51859(9) 0.0467(7) Uani 1 1 d . . . . .
C44 C 0.15488(19) 0.98495(18) 0.48973(11) 0.0571(8) Uani 1 1 d . . . . .
H44 H 0.1633 1.0121 0.4692 0.069 Uiso 1 1 calc R U . . .
C45 C 0.0871(2) 0.9599(2) 0.49206(13) 0.0694(10) Uani 1 1 d . . . . .
H45 H 0.0496 0.9712 0.4733 0.083 Uiso 1 1 calc R U . . .
C46 C 0.0766(2) 0.9193(2) 0.52181(14) 0.0724(11) Uani 1 1 d . . . . .
H46 H 0.0321 0.9023 0.5237 0.087 Uiso 1 1 calc R U . . .
C47 C 0.1337(2) 0.90421(19) 0.54905(13) 0.0658(10) Uani 1 1 d . . . . .
H47 H 0.1269 0.8760 0.5693 0.079 Uiso 1 1 calc R U . . .
C48 C 0.4332(2) 1.20590(18) 0.42258(11) 0.0629(10) Uani 1 1 d . . . . .
C49 C 0.4751(2) 1.1939(2) 0.45877(13) 0.0772(13) Uani 1 1 d . . . . .
H49 H 0.5156 1.2174 0.4664 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4547(2) 1.1465(2) 0.48260(12) 0.0735(12) Uani 1 1 d . . . . .
H50 H 0.4822 1.1381 0.5066 0.088 Uiso 1 1 calc R U . . .
C51 C 0.39318(19) 1.10997(16) 0.47179(10) 0.0527(8) Uani 1 1 d . . . . .
C52 C 0.35160(18) 1.12257(15) 0.43567(10) 0.0497(7) Uani 1 1 d . . . . .
H52 H 0.3111 1.0990 0.4280 0.060 Uiso 1 1 calc R U . . .
C53 C 0.37108(19) 1.17020(16) 0.41144(10) 0.0522(8) Uani 1 1 d . . . . .
C54 C 0.3420(2) 1.19411(16) 0.37285(11) 0.0571(9) Uani 1 1 d . . . . .
C55 C 0.2851(2) 1.1758(2) 0.34624(12) 0.0710(11) Uani 1 1 d . . . . .
H55 H 0.2572 1.1416 0.3516 0.085 Uiso 1 1 calc R U . . .
C56 C 0.2707(3) 1.2098(3) 0.31127(13) 0.0906(14) Uani 1 1 d . . . . .
H56 H 0.2315 1.1992 0.2934 0.109 Uiso 1 1 calc R U . . .
C57 C 0.3131(3) 1.2585(2) 0.30251(15) 0.0940(15) Uani 1 1 d . . . . .
H57 H 0.3018 1.2805 0.2788 0.113 Uiso 1 1 calc R U . . .
C58 C 0.3720(3) 1.2762(2) 0.32762(13) 0.0884(14) Uani 1 1 d . . . . .
H58 H 0.4007 1.3092 0.3213 0.106 Uiso 1 1 calc R U . . .
C59 C 0.3869(2) 1.24235(17) 0.36303(11) 0.0643(10) Uani 1 1 d . . . . .
F2 F 0.8092(3) -0.00567(17) 0.66232(9) 0.1386(14) Uani 1 1 d . . . . .
F1 F 0.75911(17) 0.09103(11) 0.64107(8) 0.0883(8) Uani 1 1 d . . . . .
F5 F 0.85972(17) 0.05403(17) 0.61406(12) 0.1243(12) Uani 1 1 d . . . . .
F4 F 0.75133(18) 0.05731(13) 0.57397(7) 0.0979(9) Uani 1 1 d . . . . .
F6 F 0.80114(15) -0.04080(12) 0.59467(8) 0.0888(8) Uani 1 1 d . . . . .
F3 F 0.70089(18) -0.00214(17) 0.62189(11) 0.1259(13) Uani 1 1 d . . . . .
N1 N 0.26004(16) 0.97004(13) 0.63414(8) 0.0537(7) Uani 1 1 d . . . . .
N2 N 0.25668(14) 0.84770(12) 0.63023(8) 0.0471(6) Uani 1 1 d . . . . .
N3 N 0.30441(14) 0.81270(12) 0.56408(8) 0.0482(6) Uani 1 1 d . . . . .
N4 N 0.07589(19) 0.60210(17) 0.78478(10) 0.0723(9) Uani 1 1 d D U . . .
N5 N 0.40744(14) 0.91430(12) 0.60688(8) 0.0465(6) Uani 1 1 d . . . . .
N6 N 0.32853(14) 0.96865(12) 0.54889(8) 0.0451(6) Uani 1 1 d . . . . .
N7 N 0.19801(14) 0.92772(13) 0.54791(8) 0.0515(7) Uani 1 1 d . . . . .
N8 N 0.44261(19) 1.24815(15) 0.39299(10) 0.0748(10) Uani 1 1 d D U . . .
Zn1 Zn 0.29373(2) 0.90625(2) 0.58870(2) 0.04870(17) Uani 1 1 d . . . . .


_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
P1 F3 1.633(3) . ?
P1 F5 1.656(3) . ?
P1 F2 1.654(3) . ?
P1 F1 1.677(3) . ?
P1 F6 1.680(3) . ?
P1 F4 1.685(3) . ?
C28 N4 1.482(8) . ?
C28 C29 1.513(7) . ?
C29 O1 1.501(8) . ?
C30 O1 1.480(8) . ?
C30 C31 1.518(9) . ?
C30 C64 1.55(2) 6_576 ?
C31 C64 1.24(2) 6_576 ?
C31 O2 1.500(9) . ?
C32 O2 1.480(9) . ?
C60 C61 1.495(7) . ?
C60 N8 1.511(7) . ?
C61 O3 1.458(8) . ?
C62 C63 1.479(9) . ?
C62 O3 1.524(8) . ?
C63 O4 1.490(9) . ?
C64 C31 1.24(2) 6_575 ?
C64 O4 1.493(10) . ?
C64 C30 1.55(2) 6_575 ?
C28' N4 1.498(9) . ?
C28' C29' 1.505(9) . ?
C29' O1' 1.479(9) . ?
C30' O1' 1.478(9) . ?
C30' C31' 1.483(10) . ?
C31' O2' 1.500(10) . ?
C32' O2' 1.493(10) . ?
C60' N8 1.491(9) . ?
C60' C61' 1.527(10) . ?
C61' O3' 1.496(10) . ?
C62' O3' 1.486(10) . ?
C62' C63' 1.508(10) . ?
C63' O4' 1.511(10) . ?
C64' O4' 1.486(10) . ?
C1 N1 1.333(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(4) . ?
C5 C6 1.478(5) . ?
C6 N2 1.339(4) . ?
C6 C7 1.386(5) . ?
C7 C8 1.400(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(5) . ?
C8 C19 1.484(4) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.345(4) . ?
C10 C11 1.485(4) . ?
C11 N3 1.357(4) . ?
C11 C12 1.392(5) . ?
C12 C13 1.359(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.348(4) . ?
C15 H15 0.9300 . ?
C16 N4 1.388(5) . ?
C16 C17 1.380(6) . ?
C16 C21 1.411(6) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.448(6) . ?
C22 C23 1.378(6) . ?
C22 C27 1.426(6) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(6) . ?
C26 H26 0.9300 . ?
C27 N4 1.370(6) . ?
C33 N5 1.347(4) . ?
C33 C34 1.362(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(5) . ?
C36 H36 0.9300 . ?
C37 N5 1.343(4) . ?
C37 C38 1.503(4) . ?
C38 N6 1.338(4) . ?
C38 C39 1.371(4) . ?
C39 C40 1.406(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.403(5) . ?
C40 C51 1.472(5) . ?
C41 C42 1.379(5) . ?
C41 H41 0.9300 . ?
C42 N6 1.353(4) . ?
C42 C43 1.491(4) . ?
C43 N7 1.343(4) . ?
C43 C44 1.370(5) . ?
C44 C45 1.405(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.358(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.377(6) . ?
C46 H46 0.9300 . ?
C47 N7 1.326(5) . ?
C47 H47 0.9300 . ?
C48 N8 1.372(5) . ?
C48 C49 1.402(5) . ?
C48 C53 1.419(5) . ?
C49 C50 1.376(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.417(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.400(5) . ?
C52 C53 1.381(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.448(5) . ?
C54 C55 1.381(5) . ?
C54 C59 1.400(5) . ?
C55 C56 1.385(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.368(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.376(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.397(6) . ?
C58 H58 0.9300 . ?
C59 N8 1.383(5) . ?
N1 Zn1 2.201(3) . ?
N2 Zn1 2.062(3) . ?
N3 Zn1 2.177(3) . ?
N5 Zn1 2.185(3) . ?
N6 Zn1 2.054(3) . ?
N7 Zn1 2.199(3) . ?

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
F3 P1 F5 178.2(2) . . ?
F3 P1 F2 90.5(2) . . ?
F5 P1 F2 90.9(2) . . ?
F3 P1 F1 89.33(17) . . ?
F5 P1 F1 89.68(17) . . ?
F2 P1 F1 89.50(17) . . ?
F3 P1 F6 90.84(16) . . ?
F5 P1 F6 90.12(17) . . ?
F2 P1 F6 91.70(17) . . ?
F1 P1 F6 178.79(16) . . ?
F3 P1 F4 90.0(2) . . ?
F5 P1 F4 88.5(2) . . ?
F2 P1 F4 178.81(19) . . ?
F1 P1 F4 89.46(15) . . ?
F6 P1 F4 89.34(14) . . ?
N4 C28 C29 111.7(6) . . ?
O1 C29 C28 109.7(7) . . ?
O1 C30 C31 111.8(8) . . ?
O1 C30 C64 113.2(13) . 6_576 ?
C31 C30 C64 47.5(10) . 6_576 ?
C64 C31 O2 159(2) 6_576 . ?
C64 C31 C30 67.4(12) 6_576 . ?
O2 C31 C30 108.5(8) . . ?
C61 C60 N8 110.2(5) . . ?
O3 C61 C60 112.7(6) . . ?
C63 C62 O3 113.0(9) . . ?
C62 C63 O4 115.2(10) . . ?
C31 C64 O4 149(3) 6_575 . ?
C31 C64 C30 65.0(9) 6_575 6_575 ?
O4 C64 C30 121.1(16) . 6_575 ?
C29 O1 C30 111.2(6) . . ?
C32 O2 C31 115.6(9) . . ?
C61 O3 C62 112.5(8) . . ?
C63 O4 C64 115.0(10) . . ?
N4 C28' C29' 112.4(9) . . ?
O1' C29' C28' 112.9(9) . . ?
O1' C30' C31' 115.3(11) . . ?
C30' C31' O2' 113.0(11) . . ?
N8 C60' C61' 112.5(9) . . ?
O3' C61' C60' 109.7(10) . . ?
O3' C62' C63' 114.9(10) . . ?
C62' C63' O4' 109.9(10) . . ?
C29' O1' C30' 115.4(10) . . ?
C32' O2' C31' 113.4(11) . . ?
C62' O3' C61' 113.9(10) . . ?
C64' O4' C63' 114.2(11) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C7 121.2(3) . . ?
N2 C6 C5 114.2(3) . . ?
C7 C6 C5 124.6(3) . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 117.5(3) . . ?
C9 C8 C19 121.5(3) . . ?
C7 C8 C19 121.0(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 120.8(3) . . ?
N2 C10 C11 114.5(3) . . ?
C9 C10 C11 124.7(3) . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 C10 115.0(3) . . ?
C12 C11 C10 123.5(3) . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N3 C15 C14 122.4(3) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N4 C16 C17 129.6(4) . . ?
N4 C16 C21 108.6(4) . . ?
C17 C16 C21 121.7(3) . . ?
C18 C17 C16 117.5(4) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C19 122.4(4) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C8 120.8(3) . . ?
C18 C19 C8 120.6(3) . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 119.2(4) . . ?
C20 C21 C22 133.3(4) . . ?
C16 C21 C22 107.5(3) . . ?
C23 C22 C27 120.5(4) . . ?
C23 C22 C21 134.2(4) . . ?
C27 C22 C21 105.2(4) . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 118.5(5) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
N4 C27 C26 130.1(4) . . ?
N4 C27 C22 109.9(3) . . ?
C26 C27 C22 120.0(5) . . ?
N5 C33 C34 122.8(3) . . ?
N5 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 118.5(3) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
N5 C37 C36 121.8(3) . . ?
N5 C37 C38 114.9(3) . . ?
C36 C37 C38 123.3(3) . . ?
N6 C38 C39 122.2(3) . . ?
N6 C38 C37 113.3(3) . . ?
C39 C38 C37 124.5(3) . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 117.0(3) . . ?
C41 C40 C51 120.2(3) . . ?
C39 C40 C51 122.7(3) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
N6 C42 C41 121.0(3) . . ?
N6 C42 C43 114.7(3) . . ?
C41 C42 C43 124.3(3) . . ?
N7 C43 C44 122.3(3) . . ?
N7 C43 C42 115.2(3) . . ?
C44 C43 C42 122.5(3) . . ?
C43 C44 C45 117.9(4) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 H44 121.0 . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 118.0(4) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
N7 C47 C46 123.4(4) . . ?
N7 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
N8 C48 C49 130.2(3) . . ?
N8 C48 C53 109.5(3) . . ?
C49 C48 C53 120.3(3) . . ?
C50 C49 C48 118.2(3) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C49 C50 C51 122.2(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 119.0(3) . . ?
C52 C51 C40 119.9(3) . . ?
C50 C51 C40 121.2(3) . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C48 120.6(3) . . ?
C52 C53 C54 133.7(3) . . ?
C48 C53 C54 105.6(3) . . ?
C55 C54 C59 120.4(4) . . ?
C55 C54 C53 132.4(4) . . ?
C59 C54 C53 107.0(3) . . ?
C54 C55 C56 118.0(4) . . ?
C54 C55 H55 121.0 . . ?
C56 C55 H55 121.0 . . ?
C57 C56 C55 121.3(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 122.1(4) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C59 117.1(4) . . ?
C57 C58 H58 121.4 . . ?
C59 C58 H58 121.4 . . ?
N8 C59 C58 129.9(4) . . ?
N8 C59 C54 109.2(3) . . ?
C58 C59 C54 120.9(4) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Zn1 126.8(3) . . ?
C5 N1 Zn1 114.5(2) . . ?
C6 N2 C10 120.1(3) . . ?
C6 N2 Zn1 120.4(2) . . ?
C10 N2 Zn1 119.5(2) . . ?
C15 N3 C11 118.5(3) . . ?
C15 N3 Zn1 126.7(2) . . ?
C11 N3 Zn1 114.7(2) . . ?
C27 N4 C16 108.9(3) . . ?
C27 N4 C28 119.2(6) . . ?
C16 N4 C28 131.5(6) . . ?
C27 N4 C28' 132.3(9) . . ?
C16 N4 C28' 118.8(9) . . ?
C33 N5 C37 118.3(3) . . ?
C33 N5 Zn1 126.4(2) . . ?
C37 N5 Zn1 115.2(2) . . ?
C38 N6 C42 119.7(3) . . ?
C38 N6 Zn1 120.9(2) . . ?
C42 N6 Zn1 119.4(2) . . ?
C47 N7 C43 118.5(3) . . ?
C47 N7 Zn1 127.0(3) . . ?
C43 N7 Zn1 114.5(2) . . ?
C48 N8 C59 108.7(3) . . ?
C48 N8 C60' 128.4(10) . . ?
C59 N8 C60' 120.6(9) . . ?
C48 N8 C60 124.2(5) . . ?
C59 N8 C60 126.4(5) . . ?
N6 Zn1 N2 176.90(10) . . ?
N6 Zn1 N3 106.87(10) . . ?
N2 Zn1 N3 76.18(10) . . ?
N6 Zn1 N5 75.47(10) . . ?
N2 Zn1 N5 105.19(10) . . ?
N3 Zn1 N5 92.61(10) . . ?
N6 Zn1 N7 76.22(10) . . ?
N2 Zn1 N7 103.20(10) . . ?
N3 Zn1 N7 93.34(11) . . ?
N5 Zn1 N7 151.60(11) . . ?
N6 Zn1 N1 101.53(11) . . ?
N2 Zn1 N1 75.40(11) . . ?
N3 Zn1 N1 151.52(10) . . ?
N5 Zn1 N1 96.60(10) . . ?
N7 Zn1 N1 91.24(11) . . ?

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
N4 C28 C29 O1 63.3(12) . . . . ?
O1 C30 C31 C64 -102.1(18) . . . 6_576 ?
O1 C30 C31 O2 100.1(13) . . . . ?
C64 C30 C31 O2 -158(2) 6_576 . . . ?
N8 C60 C61 O3 45.8(11) . . . . ?
O3 C62 C63 O4 -175.3(14) . . . . ?
C28 C29 O1 C30 171.6(9) . . . . ?
C31 C30 O1 C29 -176.9(11) . . . . ?
C64 C30 O1 C29 131.4(13) 6_576 . . . ?
C64 C31 O2 C32 101(4) 6_576 . . . ?
C30 C31 O2 C32 176.3(15) . . . . ?
C60 C61 O3 C62 -113.6(10) . . . . ?
C63 C62 O3 C61 114.3(14) . . . . ?
C62 C63 O4 C64 139(2) . . . . ?
C31 C64 O4 C63 81(4) 6_575 . . . ?
C30 C64 O4 C63 173.5(16) 6_575 . . . ?
N4 C28' C29' O1' 48(2) . . . . ?
O1' C30' C31' O2' 134(2) . . . . ?
N8 C60' C61' O3' 113.7(18) . . . . ?
O3' C62' C63' O4' -147(2) . . . . ?
C28' C29' O1' C30' 124.8(17) . . . . ?
C31' C30' O1' C29' -95(3) . . . . ?
C30' C31' O2' C32' 131(3) . . . . ?
C63' C62' O3' C61' 70(3) . . . . ?
C60' C61' O3' C62' -120.5(16) . . . . ?
C62' C63' O4' C64' 156(3) . . . . ?
N1 C1 C2 C3 -1.8(8) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C3 C4 C5 N1 -2.0(6) . . . . ?
C3 C4 C5 C6 179.7(4) . . . . ?
N1 C5 C6 N2 -0.2(4) . . . . ?
C4 C5 C6 N2 178.1(3) . . . . ?
N1 C5 C6 C7 -177.6(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
N2 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C7 C8 175.3(3) . . . . ?
C6 C7 C8 C9 3.4(5) . . . . ?
C6 C7 C8 C19 -175.5(3) . . . . ?
C7 C8 C9 C10 -2.7(5) . . . . ?
C19 C8 C9 C10 176.3(3) . . . . ?
C8 C9 C10 N2 0.2(5) . . . . ?
C8 C9 C10 C11 -178.8(3) . . . . ?
N2 C10 C11 N3 -3.7(4) . . . . ?
C9 C10 C11 N3 175.4(3) . . . . ?
N2 C10 C11 C12 176.2(3) . . . . ?
C9 C10 C11 C12 -4.7(5) . . . . ?
N3 C11 C12 C13 -1.0(5) . . . . ?
C10 C11 C12 C13 179.2(3) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 N3 -1.7(6) . . . . ?
N4 C16 C17 C18 -177.9(4) . . . . ?
C21 C16 C17 C18 -1.7(6) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C17 C18 C19 C8 179.1(4) . . . . ?
C9 C8 C19 C20 13.8(5) . . . . ?
C7 C8 C19 C20 -167.3(3) . . . . ?
C9 C8 C19 C18 -164.6(3) . . . . ?
C7 C8 C19 C18 14.3(5) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C8 C19 C20 C21 -179.1(3) . . . . ?
C19 C20 C21 C16 -0.4(5) . . . . ?
C19 C20 C21 C22 177.7(4) . . . . ?
N4 C16 C21 C20 178.6(3) . . . . ?
C17 C16 C21 C20 1.7(6) . . . . ?
N4 C16 C21 C22 0.1(4) . . . . ?
C17 C16 C21 C22 -176.9(4) . . . . ?
C20 C21 C22 C23 -2.2(8) . . . . ?
C16 C21 C22 C23 176.0(5) . . . . ?
C20 C21 C22 C27 -178.6(4) . . . . ?
C16 C21 C22 C27 -0.3(4) . . . . ?
C27 C22 C23 C24 -2.3(7) . . . . ?
C21 C22 C23 C24 -178.2(4) . . . . ?
C22 C23 C24 C25 2.5(7) . . . . ?
C23 C24 C25 C26 -2.1(8) . . . . ?
C24 C25 C26 C27 1.5(8) . . . . ?
C25 C26 C27 N4 176.5(5) . . . . ?
C25 C26 C27 C22 -1.3(7) . . . . ?
C23 C22 C27 N4 -176.5(4) . . . . ?
C21 C22 C27 N4 0.5(5) . . . . ?
C23 C22 C27 C26 1.8(7) . . . . ?
C21 C22 C27 C26 178.7(4) . . . . ?
N5 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C36 -0.7(5) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C35 C36 C37 N5 -0.5(5) . . . . ?
C35 C36 C37 C38 179.3(3) . . . . ?
N5 C37 C38 N6 1.7(4) . . . . ?
C36 C37 C38 N6 -178.2(3) . . . . ?
N5 C37 C38 C39 -179.2(3) . . . . ?
C36 C37 C38 C39 1.0(5) . . . . ?
N6 C38 C39 C40 1.3(5) . . . . ?
C37 C38 C39 C40 -177.8(3) . . . . ?
C38 C39 C40 C41 -2.3(5) . . . . ?
C38 C39 C40 C51 176.7(3) . . . . ?
C39 C40 C41 C42 1.4(5) . . . . ?
C51 C40 C41 C42 -177.6(3) . . . . ?
C40 C41 C42 N6 0.7(5) . . . . ?
C40 C41 C42 C43 177.7(3) . . . . ?
N6 C42 C43 N7 2.4(4) . . . . ?
C41 C42 C43 N7 -174.7(3) . . . . ?
N6 C42 C43 C44 -176.9(3) . . . . ?
C41 C42 C43 C44 5.9(5) . . . . ?
N7 C43 C44 C45 1.7(5) . . . . ?
C42 C43 C44 C45 -179.0(3) . . . . ?
C43 C44 C45 C46 -1.4(6) . . . . ?
C44 C45 C46 C47 0.2(6) . . . . ?
C45 C46 C47 N7 0.8(7) . . . . ?
N8 C48 C49 C50 -177.4(5) . . . . ?
C53 C48 C49 C50 0.8(7) . . . . ?
C48 C49 C50 C51 -0.2(7) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
C49 C50 C51 C40 -179.6(4) . . . . ?
C41 C40 C51 C52 -19.9(5) . . . . ?
C39 C40 C51 C52 161.1(3) . . . . ?
C41 C40 C51 C50 159.5(4) . . . . ?
C39 C40 C51 C50 -19.5(6) . . . . ?
C50 C51 C52 C53 -0.2(5) . . . . ?
C40 C51 C52 C53 179.3(3) . . . . ?
C51 C52 C53 C48 0.8(5) . . . . ?
C51 C52 C53 C54 178.3(4) . . . . ?
N8 C48 C53 C52 177.4(3) . . . . ?
C49 C48 C53 C52 -1.1(6) . . . . ?
N8 C48 C53 C54 -0.7(4) . . . . ?
C49 C48 C53 C54 -179.2(4) . . . . ?
C52 C53 C54 C55 -2.2(7) . . . . ?
C48 C53 C54 C55 175.5(4) . . . . ?
C52 C53 C54 C59 -178.2(4) . . . . ?
C48 C53 C54 C59 -0.5(4) . . . . ?
C59 C54 C55 C56 -5.1(6) . . . . ?
C53 C54 C55 C56 179.4(4) . . . . ?
C54 C55 C56 C57 2.5(8) . . . . ?
C55 C56 C57 C58 0.3(9) . . . . ?
C56 C57 C58 C59 -0.5(8) . . . . ?
C57 C58 C59 N8 178.0(5) . . . . ?
C57 C58 C59 C54 -2.1(7) . . . . ?
C55 C54 C59 N8 -175.1(4) . . . . ?
C53 C54 C59 N8 1.5(4) . . . . ?
C55 C54 C59 C58 5.0(6) . . . . ?
C53 C54 C59 C58 -178.4(4) . . . . ?
C2 C1 N1 C5 1.8(6) . . . . ?
C2 C1 N1 Zn1 -179.5(4) . . . . ?
C4 C5 N1 C1 0.1(5) . . . . ?
C6 C5 N1 C1 178.6(3) . . . . ?
C4 C5 N1 Zn1 -178.7(3) . . . . ?
C6 C5 N1 Zn1 -0.3(4) . . . . ?
C7 C6 N2 C10 -0.7(5) . . . . ?
C5 C6 N2 C10 -178.2(3) . . . . ?
C7 C6 N2 Zn1 178.2(3) . . . . ?
C5 C6 N2 Zn1 0.7(4) . . . . ?
C9 C10 N2 C6 1.5(5) . . . . ?
C11 C10 N2 C6 -179.3(3) . . . . ?
C9 C10 N2 Zn1 -177.4(2) . . . . ?
C11 C10 N2 Zn1 1.7(4) . . . . ?
C14 C15 N3 C11 1.2(5) . . . . ?
C14 C15 N3 Zn1 176.9(3) . . . . ?
C12 C11 N3 C15 0.1(5) . . . . ?
C10 C11 N3 C15 -180.0(3) . . . . ?
C12 C11 N3 Zn1 -176.1(3) . . . . ?
C10 C11 N3 Zn1 3.8(3) . . . . ?
C26 C27 N4 C16 -178.5(5) . . . . ?
C22 C27 N4 C16 -0.5(5) . . . . ?
C26 C27 N4 C28 -4.8(8) . . . . ?
C22 C27 N4 C28 173.2(5) . . . . ?
C26 C27 N4 C28' -0.8(11) . . . . ?
C22 C27 N4 C28' 177.2(9) . . . . ?
C17 C16 N4 C27 176.8(4) . . . . ?
C21 C16 N4 C27 0.2(5) . . . . ?
C17 C16 N4 C28 4.2(9) . . . . ?
C21 C16 N4 C28 -172.4(6) . . . . ?
C17 C16 N4 C28' -1.2(9) . . . . ?
C21 C16 N4 C28' -177.8(7) . . . . ?
C29 C28 N4 C27 90.8(8) . . . . ?
C29 C28 N4 C16 -97.2(9) . . . . ?
C29 C28 N4 C28' -76(4) . . . . ?
C29' C28' N4 C27 78.3(15) . . . . ?
C29' C28' N4 C16 -104.3(13) . . . . ?
C29' C28' N4 C28 93(5) . . . . ?
C34 C33 N5 C37 1.3(5) . . . . ?
C34 C33 N5 Zn1 -173.5(3) . . . . ?
C36 C37 N5 C33 -0.7(5) . . . . ?
C38 C37 N5 C33 179.5(3) . . . . ?
C36 C37 N5 Zn1 174.7(2) . . . . ?
C38 C37 N5 Zn1 -5.2(3) . . . . ?
C39 C38 N6 C42 0.9(5) . . . . ?
C37 C38 N6 C42 -179.9(3) . . . . ?
C39 C38 N6 Zn1 -176.1(2) . . . . ?
C37 C38 N6 Zn1 3.0(3) . . . . ?
C41 C42 N6 C38 -1.9(5) . . . . ?
C43 C42 N6 C38 -179.1(3) . . . . ?
C41 C42 N6 Zn1 175.2(2) . . . . ?
C43 C42 N6 Zn1 -2.1(4) . . . . ?
C46 C47 N7 C43 -0.4(6) . . . . ?
C46 C47 N7 Zn1 -178.8(3) . . . . ?
C44 C43 N7 C47 -0.9(5) . . . . ?
C42 C43 N7 C47 179.8(3) . . . . ?
C44 C43 N7 Zn1 177.7(3) . . . . ?
C42 C43 N7 Zn1 -1.6(3) . . . . ?
C49 C48 N8 C59 180.0(5) . . . . ?
C53 C48 N8 C59 1.7(5) . . . . ?
C49 C48 N8 C60' -17.3(11) . . . . ?
C53 C48 N8 C60' 164.4(9) . . . . ?
C49 C48 N8 C60 8.8(8) . . . . ?
C53 C48 N8 C60 -169.5(5) . . . . ?
C58 C59 N8 C48 177.9(5) . . . . ?
C54 C59 N8 C48 -2.0(5) . . . . ?
C58 C59 N8 C60' 13.6(11) . . . . ?
C54 C59 N8 C60' -166.3(9) . . . . ?
C58 C59 N8 C60 -11.1(8) . . . . ?
C54 C59 N8 C60 169.0(5) . . . . ?
C61' C60' N8 C48 -105.3(14) . . . . ?
C61' C60' N8 C59 55.6(16) . . . . ?
C61' C60' N8 C60 168(5) . . . . ?
C61 C60 N8 C48 -100.2(8) . . . . ?
C61 C60 N8 C59 90.2(8) . . . . ?
C61 C60 N8 C60' 9(3) . . . . ?

_refine_diff_density_max         0.852
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc10k0dz
_database_code_depnum_ccdc_archive 'CCDC 939870'
_audit_update_record             
;
2013-05-17 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H75.50 F12 N10.50 O4 P2 Zn'
_chemical_formula_weight         1663.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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   '

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

_cell_length_a                   13.732(5)
_cell_length_b                   15.892(5)
_cell_length_c                   19.260(5)
_cell_angle_alpha                103.178(5)
_cell_angle_beta                 90.598(5)
_cell_angle_gamma                91.070(5)
_cell_volume                     4091(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3098
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      19.91

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1718
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29661
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.50
_reflns_number_total             14799
_reflns_number_gt                7840
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1422P)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         14799
_refine_ls_number_parameters     1050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2587
_refine_ls_wR_factor_gt          0.2259
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73612(4) 0.52892(4) 0.25257(3) 0.0381(2) Uani 1 1 d . . .
P2 P 0.15689(12) 0.67434(12) 0.39366(8) 0.0571(5) Uani 1 1 d . . .
P1 P 0.74581(12) 0.64245(11) 0.99284(9) 0.0575(5) Uani 1 1 d . . .
F4 F 0.6623(3) 0.6811(3) 0.9516(2) 0.0762(11) Uani 1 1 d . . .
N5 N 0.5785(3) 0.5377(3) 0.2510(2) 0.0405(11) Uani 1 1 d . . .
F2 F 0.8291(3) 0.6031(3) 1.0335(2) 0.0787(11) Uani 1 1 d . . .
F6 F 0.8276(3) 0.6846(3) 0.9528(2) 0.0795(12) Uani 1 1 d . . .
N4 N 0.7639(3) 0.6665(3) 0.2673(2) 0.0390(10) Uani 1 1 d . . .
F12 F 0.0566(3) 0.6948(3) 0.3626(2) 0.0832(12) Uani 1 1 d . . .
C46 C 0.7387(4) 0.3964(3) 0.0323(3) 0.0402(13) Uani 1 1 d . . .
H46 H 0.7871 0.3748 0.0001 0.048 Uiso 1 1 calc R . .
F1 F 0.6655(3) 0.5998(3) 1.0348(2) 0.0848(12) Uani 1 1 d . . .
F7 F 0.1036(3) 0.6145(2) 0.4373(2) 0.0763(11) Uani 1 1 d . . .
F5 F 0.7445(3) 0.7266(2) 1.05546(19) 0.0839(12) Uani 1 1 d . . .
N1 N 1.2405(4) 0.8644(3) 1.0851(2) 0.0548(13) Uani 1 1 d . . .
N2 N 0.7223(3) 0.4136(3) 0.2970(2) 0.0453(11) Uani 1 1 d . . .
N7 N 0.8738(3) 0.5032(3) 0.1968(2) 0.0405(11) Uani 1 1 d . . .
F3 F 0.7458(3) 0.5562(2) 0.9311(2) 0.0835(13) Uani 1 1 d . . .
N6 N 0.6957(3) 0.4734(3) 0.1483(2) 0.0362(10) Uani 1 1 d . . .
N3 N 0.7871(3) 0.5689(3) 0.3571(2) 0.0388(10) Uani 1 1 d . . .
C47 C 0.6408(4) 0.3820(3) 0.0126(3) 0.0408(13) Uani 1 1 d . . .
F10 F 0.2103(3) 0.7342(3) 0.3503(2) 0.0992(15) Uani 1 1 d . . .
C48 C 0.5716(4) 0.4150(3) 0.0633(3) 0.0405(13) Uani 1 1 d . . .
H48 H 0.5057 0.4067 0.0517 0.049 Uiso 1 1 calc R . .
C30 C 0.8041(4) 0.7071(3) 0.3310(3) 0.0415(13) Uani 1 1 d . . .
C7 C 1.1325(4) 0.7967(4) 1.0008(3) 0.0485(15) Uani 1 1 d . . .
N8 N 0.4605(4) 0.0491(3) -0.6160(3) 0.0603(14) Uani 1 1 d . . .
F9 F 0.2596(3) 0.6564(4) 0.4249(2) 0.1033(16) Uani 1 1 d . . .
C58 C 0.5499(4) 0.2502(4) -0.1998(3) 0.0491(15) Uani 1 1 d . . .
F11 F 0.1457(3) 0.7543(3) 0.4587(2) 0.0917(13) Uani 1 1 d . . .
C61 C 0.5144(5) 0.2069(4) -0.2717(3) 0.0526(16) Uani 1 1 d . . .
H61 H 0.4515 0.1833 -0.2754 0.063 Uiso 1 1 calc R . .
C45 C 0.7631(4) 0.4429(3) 0.1000(3) 0.0375(12) Uani 1 1 d . . .
C54 C 0.5339(4) 0.4970(3) 0.1892(3) 0.0402(13) Uani 1 1 d . . .
F8 F 0.1680(3) 0.5939(3) 0.3282(2) 0.0998(15) Uani 1 1 d . . .
C55 C 0.6104(4) 0.3352(3) -0.0605(3) 0.0441(14) Uani 1 1 d . . .
O2 O 0.2221(4) 0.0525(3) -0.7030(2) 0.0787(14) Uani 1 1 d . . .
C12 C 1.0946(5) 0.7700(4) 0.9304(3) 0.0533(16) Uani 1 1 d . . .
H12 H 1.0355 0.7396 0.9219 0.064 Uiso 1 1 calc R . .
C31 C 0.8276(4) 0.7938(4) 0.3464(3) 0.0525(15) Uani 1 1 d . . .
H31 H 0.8545 0.8207 0.3906 0.063 Uiso 1 1 calc R . .
C27 C 0.7949(4) 0.5111(3) 0.3978(3) 0.0439(14) Uani 1 1 d . . .
C22 C 0.9173(5) 0.6420(4) 0.5639(3) 0.0530(16) Uani 1 1 d . . .
C29 C 0.8194(4) 0.6503(3) 0.3820(3) 0.0386(13) Uani 1 1 d . . .
C28 C 0.8624(4) 0.6769(4) 0.4495(3) 0.0443(14) Uani 1 1 d . . .
H28 H 0.8838 0.7339 0.4663 0.053 Uiso 1 1 calc R . .
C63 C 0.5297(5) 0.1586(4) -0.4043(3) 0.0528(15) Uani 1 1 d . . .
C64 C 0.5972(5) 0.1447(4) -0.4577(3) 0.0508(15) Uani 1 1 d . . .
H64 H 0.6621 0.1606 -0.4468 0.061 Uiso 1 1 calc R . .
C65 C 0.5696(5) 0.1072(4) -0.5282(3) 0.0524(15) Uani 1 1 d . . .
C26 C 0.8398(4) 0.5327(4) 0.4635(3) 0.0487(15) Uani 1 1 d . . .
H26 H 0.8483 0.4909 0.4898 0.058 Uiso 1 1 calc R . .
C57 C 0.6398(4) 0.2934(4) -0.1867(3) 0.0510(15) Uani 1 1 d . . .
H57 H 0.6805 0.2944 -0.2248 0.061 Uiso 1 1 calc R . .
C44 C 0.8644(4) 0.4666(3) 0.1264(3) 0.0406(13) Uani 1 1 d . . .
C50 C 0.4336(4) 0.4889(4) 0.1840(3) 0.0516(15) Uani 1 1 d . . .
H50 H 0.4035 0.4598 0.1416 0.062 Uiso 1 1 calc R . .
C49 C 0.5999(4) 0.4600(3) 0.1305(3) 0.0388(13) Uani 1 1 d . . .
C52 C 0.4235(4) 0.5664(4) 0.3040(3) 0.0557(16) Uani 1 1 d . . .
H52 H 0.3871 0.5905 0.3437 0.067 Uiso 1 1 calc R . .
C59 C 0.4925(4) 0.2479(4) -0.1415(3) 0.0505(15) Uani 1 1 d . . .
H59 H 0.4336 0.2172 -0.1482 0.061 Uiso 1 1 calc R . .
C41 C 1.0431(4) 0.5226(4) 0.1825(3) 0.0565(16) Uani 1 1 d . . .
H41 H 1.1034 0.5426 0.2028 0.068 Uiso 1 1 calc R . .
C56 C 0.6697(4) 0.3345(4) -0.1193(3) 0.0507(15) Uani 1 1 d . . .
H56 H 0.7304 0.3623 -0.1125 0.061 Uiso 1 1 calc R . .
C35 C 0.7499(4) 0.4248(4) 0.3657(3) 0.0471(14) Uani 1 1 d . . .
C3 C 1.0994(4) 0.7856(4) 1.0694(3) 0.0475(15) Uani 1 1 d . . .
C8 C 1.2213(5) 0.8442(4) 1.0124(3) 0.0521(15) Uani 1 1 d . . .
C62 C 0.5635(5) 0.1985(4) -0.3312(3) 0.0532(15) Uani 1 1 d . . .
H62 H 0.6271 0.2204 -0.3265 0.064 Uiso 1 1 calc R . .
C19 C 0.9994(5) 0.6876(4) 0.7019(3) 0.0576(17) Uani 1 1 d . . .
C68 C 0.4714(5) 0.0840(4) -0.5427(3) 0.0535(16) Uani 1 1 d . . .
C21 C 0.8871(5) 0.6021(4) 0.6168(3) 0.0653(18) Uani 1 1 d . . .
H21 H 0.8390 0.5589 0.6063 0.078 Uiso 1 1 calc R . .
C4 C 1.1682(5) 0.8288(4) 1.1199(3) 0.0491(15) Uani 1 1 d . . .
C20 C 0.9263(6) 0.6245(4) 0.6845(3) 0.072(2) Uani 1 1 d . . .
H20 H 0.9036 0.5971 0.7191 0.086 Uiso 1 1 calc R . .
C69 C 0.6221(5) 0.0834(4) -0.5942(3) 0.0570(17) Uani 1 1 d . . .
C11 C 1.1459(5) 0.7895(4) 0.8741(3) 0.0555(17) Uani 1 1 d . . .
C23 C 0.9916(5) 0.7044(4) 0.5808(3) 0.0592(17) Uani 1 1 d . . .
H23 H 1.0136 0.7321 0.5461 0.071 Uiso 1 1 calc R . .
C24 C 1.0329(5) 0.7260(4) 0.6480(3) 0.0598(17) Uani 1 1 d . . .
H24 H 1.0838 0.7666 0.6576 0.072 Uiso 1 1 calc R . .
C25 C 0.8729(4) 0.6177(4) 0.4910(3) 0.0446(14) Uani 1 1 d . . .
C60 C 0.5220(4) 0.2911(4) -0.0727(3) 0.0487(15) Uani 1 1 d . . .
H60 H 0.4814 0.2900 -0.0346 0.058 Uiso 1 1 calc R . .
C17 C 1.1096(5) 0.7632(4) 0.8007(3) 0.0618(17) Uani 1 1 d . . .
H17 H 1.1415 0.7877 0.7675 0.074 Uiso 1 1 calc R . .
C34 C 0.7473(4) 0.7128(4) 0.2190(3) 0.0489(15) Uani 1 1 d . . .
H34 H 0.7185 0.6853 0.1756 0.059 Uiso 1 1 calc R . .
C66 C 0.4017(5) 0.0981(4) -0.4903(3) 0.0573(17) Uani 1 1 d . . .
H66 H 0.3365 0.0837 -0.5010 0.069 Uiso 1 1 calc R . .
C43 C 0.9447(4) 0.4566(4) 0.0819(3) 0.0480(14) Uani 1 1 d . . .
H43 H 0.9376 0.4307 0.0336 0.058 Uiso 1 1 calc R . .
C6 C 1.0805(5) 0.7867(4) 1.2116(3) 0.0635(18) Uani 1 1 d . . .
H6 H 1.0730 0.7858 1.2593 0.076 Uiso 1 1 calc R . .
C5 C 1.1584(5) 0.8310(4) 1.1918(3) 0.0576(17) Uani 1 1 d . . .
H5 H 1.2029 0.8613 1.2255 0.069 Uiso 1 1 calc R . .
C10 C 1.2352(5) 0.8362(4) 0.8885(3) 0.0643(18) Uani 1 1 d . . .
H10 H 1.2695 0.8492 0.8507 0.077 Uiso 1 1 calc R . .
C2 C 1.0212(5) 0.7429(4) 1.0915(4) 0.0613(17) Uani 1 1 d . . .
H2 H 0.9747 0.7143 1.0585 0.074 Uiso 1 1 calc R . .
C67 C 0.4324(5) 0.1339(4) -0.4223(3) 0.0529(15) Uani 1 1 d . . .
H67 H 0.3867 0.1425 -0.3862 0.063 Uiso 1 1 calc R . .
C53 C 0.5223(4) 0.5728(4) 0.3069(3) 0.0496(15) Uani 1 1 d . . .
H53 H 0.5525 0.6025 0.3491 0.060 Uiso 1 1 calc R . .
C18 C 1.0387(5) 0.7104(4) 0.7763(3) 0.0629(18) Uani 1 1 d . . .
H18 H 1.0087 0.6834 0.8087 0.075 Uiso 1 1 calc R . .
C40 C 0.9625(4) 0.5294(4) 0.2233(3) 0.0479(14) Uani 1 1 d . . .
H40 H 0.9693 0.5534 0.2720 0.057 Uiso 1 1 calc R . .
C74 C 0.5515(6) 0.0489(4) -0.6468(3) 0.0616(18) Uani 1 1 d . . .
C51 C 0.3786(4) 0.5246(4) 0.2425(3) 0.0586(17) Uani 1 1 d . . .
H51 H 0.3110 0.5199 0.2397 0.070 Uiso 1 1 calc R . .
C75 C 0.3665(5) 0.0171(4) -0.6510(3) 0.068(2) Uani 1 1 d . . .
H75A H 0.3298 -0.0124 -0.6205 0.082 Uiso 1 1 calc R . .
H75B H 0.3782 -0.0241 -0.6955 0.082 Uiso 1 1 calc R . .
C76 C 0.3078(5) 0.0912(4) -0.6655(4) 0.072(2) Uani 1 1 d . . .
H76A H 0.2910 0.1307 -0.6212 0.086 Uiso 1 1 calc R . .
H76B H 0.3446 0.1230 -0.6943 0.086 Uiso 1 1 calc R . .
C73 C 0.5768(7) 0.0220(4) -0.7191(4) 0.074(2) Uani 1 1 d . . .
H73 H 0.5306 0.0011 -0.7548 0.089 Uiso 1 1 calc R . .
C9 C 1.2734(5) 0.8635(4) 0.9573(3) 0.0622(18) Uani 1 1 d . . .
H9 H 1.3324 0.8939 0.9659 0.075 Uiso 1 1 calc R . .
C42 C 1.0347(4) 0.4858(4) 0.1105(3) 0.0574(16) Uani 1 1 d . . .
H42 H 1.0892 0.4807 0.0816 0.069 Uiso 1 1 calc R . .
C36 C 0.7322(5) 0.3644(4) 0.4059(4) 0.0668(19) Uani 1 1 d . . .
H36 H 0.7541 0.3739 0.4529 0.080 Uiso 1 1 calc R . .
C13 C 1.3312(5) 0.9095(4) 1.1165(3) 0.0641(18) Uani 1 1 d . . .
H13A H 1.3860 0.8872 1.0870 0.077 Uiso 1 1 calc R . .
H13B H 1.3423 0.8989 1.1636 0.077 Uiso 1 1 calc R . .
C33 C 0.7708(5) 0.7998(4) 0.2304(3) 0.0609(17) Uani 1 1 d . . .
H33 H 0.7600 0.8302 0.1952 0.073 Uiso 1 1 calc R . .
C32 C 0.8110(5) 0.8403(4) 0.2960(3) 0.0611(17) Uani 1 1 d . . .
H32 H 0.8267 0.8990 0.3057 0.073 Uiso 1 1 calc R . .
C71 C 0.7455(7) 0.0608(4) -0.6834(4) 0.080(2) Uani 1 1 d . . .
H71 H 0.8103 0.0643 -0.6962 0.096 Uiso 1 1 calc R . .
C70 C 0.7183(5) 0.0882(4) -0.6122(4) 0.0651(18) Uani 1 1 d . . .
H70 H 0.7652 0.1095 -0.5771 0.078 Uiso 1 1 calc R . .
C38 C 0.6526(6) 0.2766(4) 0.3037(4) 0.077(2) Uani 1 1 d . . .
H38 H 0.6185 0.2264 0.2815 0.092 Uiso 1 1 calc R . .
C39 C 0.6746(5) 0.3386(4) 0.2659(3) 0.0601(17) Uani 1 1 d . . .
H39 H 0.6564 0.3287 0.2180 0.072 Uiso 1 1 calc R . .
C1 C 1.0128(5) 0.7431(4) 1.1613(4) 0.0656(18) Uani 1 1 d . . .
H1 H 0.9607 0.7135 1.1761 0.079 Uiso 1 1 calc R . .
C14 C 1.3243(7) 1.0042(5) 1.1220(5) 0.114(3) Uani 1 1 d . . .
H14A H 1.3186 1.0162 1.0750 0.137 Uiso 1 1 calc R . .
H14B H 1.2680 1.0269 1.1495 0.137 Uiso 1 1 calc R . .
C37 C 0.6811(6) 0.2893(5) 0.3740(4) 0.082(2) Uani 1 1 d . . .
H37 H 0.6663 0.2480 0.3998 0.098 Uiso 1 1 calc R . .
O1 O 1.4113(7) 1.0421(6) 1.1567(4) 0.160(3) Uani 1 1 d . . .
C81 C 0.1045(7) 1.0195(6) 0.4483(5) 0.102(3) Uani 1 1 d . . .
C72 C 0.6752(8) 0.0287(5) -0.7338(4) 0.084(2) Uani 1 1 d . . .
H72 H 0.6945 0.0103 -0.7809 0.101 Uiso 1 1 calc R . .
N9 N 0.1167(6) 1.0844(6) 0.4858(4) 0.124(3) Uani 1 1 d . . .
C77 C 0.1514(8) 0.1156(6) -0.7145(6) 0.123(4) Uani 1 1 d . . .
H77A H 0.1846 0.1663 -0.7237 0.148 Uiso 1 1 calc R . .
H77B H 0.1115 0.1335 -0.6726 0.148 Uiso 1 1 calc R . .
C80 C 0.0893(8) 0.9351(6) 0.3976(5) 0.139(4) Uani 1 1 d . . .
H80A H 0.0472 0.9419 0.3593 0.208 Uiso 1 1 calc R . .
H80B H 0.0600 0.8947 0.4218 0.208 Uiso 1 1 calc R . .
H80C H 0.1509 0.9138 0.3788 0.208 Uiso 1 1 calc R . .
O3 O 0.0136(9) 0.0313(8) -0.7429(7) 0.207(4) Uani 1 1 d . . .
C78 C 0.0849(10) 0.0694(8) -0.7821(8) 0.154(5) Uani 1 1 d . . .
H78A H 0.0565 0.1106 -0.8063 0.185 Uiso 1 1 calc R . .
H78B H 0.1200 0.0262 -0.8159 0.185 Uiso 1 1 calc R . .
O4 O 1.4139(19) 1.2514(15) 1.2160(11) 0.301(9) Uani 1 1 d . . .
C15 C 1.4696(17) 1.1002(15) 1.1170(12) 0.246(9) Uani 1 1 d . . .
H15A H 1.5392 1.0924 1.1210 0.296 Uiso 1 1 calc R . .
H15B H 1.4507 1.0890 1.0670 0.296 Uiso 1 1 calc R . .
C16 C 1.441(2) 1.1881(18) 1.1562(16) 0.286(13) Uani 1 1 d . . .
H16A H 1.4940 1.2203 1.1410 0.343 Uiso 1 1 calc R . .
H16B H 1.3871 1.1950 1.1250 0.343 Uiso 1 1 calc R . .
C83 C 1.301(2) 1.2824(16) 1.2067(13) 0.312(12) Uani 1 1 d . . .
H83A H 1.3023 1.3339 1.1885 0.468 Uiso 1 1 calc R . .
H83B H 1.2698 1.2940 1.2521 0.468 Uiso 1 1 calc R . .
H83C H 1.2655 1.2374 1.1740 0.468 Uiso 1 1 calc R . .
C79 C -0.0490(13) -0.0172(10) -0.8152(9) 0.218(7) Uani 1 1 d . . .
H79A H -0.0174 -0.0064 -0.8567 0.328 Uiso 1 1 calc R . .
H79B H -0.1137 0.0049 -0.8128 0.328 Uiso 1 1 calc R . .
H79C H -0.0521 -0.0783 -0.8182 0.328 Uiso 1 1 calc R . .
C86 C 0.7374(17) 0.9184(10) 0.0627(11) 0.178(6) Uani 1 1 d . . .
N11 N 0.6444(14) 0.9240(9) 0.0773(9) 0.218(7) Uani 1 1 d . . .
C87 C 0.8350(15) 0.9007(11) 0.0160(10) 0.224(7) Uani 1 1 d . . .
H87A H 0.8447 0.8396 0.0014 0.336 Uiso 1 1 calc R . .
H87B H 0.8899 0.9278 0.0443 0.336 Uiso 1 1 calc R . .
H87C H 0.8285 0.9244 -0.0254 0.336 Uiso 1 1 calc R . .
C84 C 0.566(2) 0.605(2) 0.5439(18) 0.183(13) Uani 0.50 1 d P . .
C85 C 0.5965(19) 0.6916(14) 0.5299(12) 0.147(9) Uani 0.50 1 d P . .
H85A H 0.6170 0.7299 0.5739 0.220 Uiso 0.50 1 calc PR . .
H85B H 0.5421 0.7157 0.5101 0.220 Uiso 0.50 1 calc PR . .
H85C H 0.6493 0.6841 0.4969 0.220 Uiso 0.50 1 calc PR . .
N10 N 0.555(2) 0.5368(19) 0.4956(17) 0.227(13) Uani 0.50 1 d P . .


_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
Zn1 N6 2.066(4) . ?
Zn1 N3 2.078(4) . ?
Zn1 N4 2.166(4) . ?
Zn1 N5 2.172(4) . ?
Zn1 N7 2.183(4) . ?
Zn1 N2 2.198(5) . ?
P2 F12 1.564(4) . ?
P2 F10 1.577(4) . ?
P2 F11 1.579(4) . ?
P2 F7 1.580(4) . ?
P2 F9 1.584(4) . ?
P2 F8 1.588(4) . ?
P1 F5 1.584(4) . ?
P1 F6 1.590(4) . ?
P1 F2 1.595(4) . ?
P1 F3 1.597(4) . ?
P1 F4 1.598(4) . ?
P1 F1 1.603(4) . ?
N5 C53 1.350(7) . ?
N5 C54 1.353(6) . ?
N4 C34 1.330(7) . ?
N4 C30 1.356(6) . ?
C46 C45 1.377(7) . ?
C46 C47 1.394(7) . ?
C46 H46 0.9300 . ?
N1 C8 1.385(7) . ?
N1 C4 1.386(8) . ?
N1 C13 1.479(7) . ?
N2 C35 1.345(7) . ?
N2 C39 1.358(7) . ?
N7 C40 1.338(6) . ?
N7 C44 1.353(6) . ?
N6 C45 1.337(6) . ?
N6 C49 1.357(6) . ?
N3 C29 1.338(6) . ?
N3 C27 1.343(7) . ?
C47 C48 1.391(7) . ?
C47 C55 1.486(7) . ?
C48 C49 1.377(7) . ?
C48 H48 0.9300 . ?
C30 C31 1.374(7) . ?
C30 C29 1.492(7) . ?
C7 C8 1.410(8) . ?
C7 C12 1.415(7) . ?
C7 C3 1.449(8) . ?
N8 C74 1.389(8) . ?
N8 C68 1.399(7) . ?
N8 C75 1.477(8) . ?
C58 C59 1.385(8) . ?
C58 C57 1.393(8) . ?
C58 C61 1.472(7) . ?
C61 C62 1.318(8) . ?
C61 H61 0.9300 . ?
C45 C44 1.488(7) . ?
C54 C50 1.381(7) . ?
C54 C49 1.478(7) . ?
C55 C60 1.381(7) . ?
C55 C56 1.400(8) . ?
O2 C76 1.427(8) . ?
O2 C77 1.459(9) . ?
C12 C11 1.389(9) . ?
C12 H12 0.9300 . ?
C31 C32 1.367(8) . ?
C31 H31 0.9300 . ?
C27 C26 1.369(7) . ?
C27 C35 1.490(7) . ?
C22 C21 1.380(9) . ?
C22 C23 1.393(8) . ?
C22 C25 1.489(7) . ?
C29 C28 1.395(7) . ?
C28 C25 1.374(8) . ?
C28 H28 0.9300 . ?
C63 C64 1.375(8) . ?
C63 C67 1.404(8) . ?
C63 C62 1.471(8) . ?
C64 C65 1.398(7) . ?
C64 H64 0.9300 . ?
C65 C68 1.399(8) . ?
C65 C69 1.446(8) . ?
C26 C25 1.400(7) . ?
C26 H26 0.9300 . ?
C57 C56 1.368(7) . ?
C57 H57 0.9300 . ?
C44 C43 1.393(7) . ?
C50 C51 1.380(8) . ?
C50 H50 0.9300 . ?
C52 C51 1.354(8) . ?
C52 C53 1.359(8) . ?
C52 H52 0.9300 . ?
C59 C60 1.397(7) . ?
C59 H59 0.9300 . ?
C41 C40 1.356(8) . ?
C41 C42 1.379(8) . ?
C41 H41 0.9300 . ?
C56 H56 0.9300 . ?
C35 C36 1.382(8) . ?
C3 C2 1.382(9) . ?
C3 C4 1.400(7) . ?
C8 C9 1.373(8) . ?
C62 H62 0.9300 . ?
C19 C20 1.389(9) . ?
C19 C24 1.397(9) . ?
C19 C18 1.488(8) . ?
C68 C66 1.383(8) . ?
C21 C20 1.372(8) . ?
C21 H21 0.9300 . ?
C4 C5 1.386(8) . ?
C20 H20 0.9300 . ?
C69 C70 1.375(9) . ?
C69 C74 1.403(9) . ?
C11 C10 1.413(9) . ?
C11 C17 1.460(8) . ?
C23 C24 1.373(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C60 H60 0.9300 . ?
C17 C18 1.286(9) . ?
C17 H17 0.9300 . ?
C34 C33 1.382(8) . ?
C34 H34 0.9300 . ?
C66 C67 1.362(7) . ?
C66 H66 0.9300 . ?
C43 C42 1.376(7) . ?
C43 H43 0.9300 . ?
C6 C5 1.373(9) . ?
C6 C1 1.390(9) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C10 C9 1.392(8) . ?
C10 H10 0.9300 . ?
C2 C1 1.352(9) . ?
C2 H2 0.9300 . ?
C67 H67 0.9300 . ?
C53 H53 0.9300 . ?
C18 H18 0.9300 . ?
C40 H40 0.9300 . ?
C74 C73 1.411(9) . ?
C51 H51 0.9300 . ?
C75 C76 1.516(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C73 C72 1.390(11) . ?
C73 H73 0.9300 . ?
C9 H9 0.9300 . ?
C42 H42 0.9300 . ?
C36 C37 1.386(9) . ?
C36 H36 0.9300 . ?
C13 C14 1.490(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C33 C32 1.383(8) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C71 C72 1.368(10) . ?
C71 C70 1.397(9) . ?
C71 H71 0.9300 . ?
C70 H70 0.9300 . ?
C38 C37 1.375(9) . ?
C38 C39 1.383(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C1 H1 0.9300 . ?
C14 O1 1.417(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C37 H37 0.9300 . ?
O1 C15 1.544(19) . ?
C81 N9 1.125(9) . ?
C81 C80 1.478(11) . ?
C72 H72 0.9300 . ?
C77 C78 1.608(14) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
O3 C78 1.448(15) . ?
O3 C79 1.653(16) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
O4 C16 1.40(3) . ?
O4 C83 1.66(3) . ?
C15 C16 1.49(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C86 N11 1.31(2) . ?
C86 C87 1.62(2) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C84 N10 1.26(3) . ?
C84 C85 1.52(4) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Zn1 N3 171.97(16) . . ?
N6 Zn1 N4 111.16(16) . . ?
N3 Zn1 N4 75.32(16) . . ?
N6 Zn1 N5 75.62(16) . . ?
N3 Zn1 N5 109.09(16) . . ?
N4 Zn1 N5 95.22(16) . . ?
N6 Zn1 N7 75.56(16) . . ?
N3 Zn1 N7 100.20(16) . . ?
N4 Zn1 N7 89.88(16) . . ?
N5 Zn1 N7 150.62(16) . . ?
N6 Zn1 N2 98.63(16) . . ?
N3 Zn1 N2 75.22(16) . . ?
N4 Zn1 N2 150.10(16) . . ?
N5 Zn1 N2 89.60(17) . . ?
N7 Zn1 N2 100.24(17) . . ?
F12 P2 F10 90.0(2) . . ?
F12 P2 F11 89.9(3) . . ?
F10 P2 F11 90.1(3) . . ?
F12 P2 F7 90.2(2) . . ?
F10 P2 F7 179.8(3) . . ?
F11 P2 F7 89.7(2) . . ?
F12 P2 F9 178.3(3) . . ?
F10 P2 F9 88.5(3) . . ?
F11 P2 F9 89.3(3) . . ?
F7 P2 F9 91.3(2) . . ?
F12 P2 F8 90.1(2) . . ?
F10 P2 F8 89.9(3) . . ?
F11 P2 F8 179.9(3) . . ?
F7 P2 F8 90.2(2) . . ?
F9 P2 F8 90.8(3) . . ?
F5 P1 F6 91.0(2) . . ?
F5 P1 F2 90.5(2) . . ?
F6 P1 F2 89.3(2) . . ?
F5 P1 F3 178.5(3) . . ?
F6 P1 F3 90.4(2) . . ?
F2 P1 F3 89.0(2) . . ?
F5 P1 F4 90.0(2) . . ?
F6 P1 F4 90.8(2) . . ?
F2 P1 F4 179.5(2) . . ?
F3 P1 F4 90.5(2) . . ?
F5 P1 F1 88.4(2) . . ?
F6 P1 F1 178.5(2) . . ?
F2 P1 F1 89.3(2) . . ?
F3 P1 F1 90.1(2) . . ?
F4 P1 F1 90.7(2) . . ?
C53 N5 C54 118.2(5) . . ?
C53 N5 Zn1 126.2(4) . . ?
C54 N5 Zn1 115.2(3) . . ?
C34 N4 C30 118.5(5) . . ?
C34 N4 Zn1 125.7(3) . . ?
C30 N4 Zn1 115.9(3) . . ?
C45 C46 C47 119.5(5) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C8 N1 C4 109.7(5) . . ?
C8 N1 C13 122.6(6) . . ?
C4 N1 C13 127.4(5) . . ?
C35 N2 C39 117.6(5) . . ?
C35 N2 Zn1 115.4(3) . . ?
C39 N2 Zn1 126.0(4) . . ?
C40 N7 C44 118.5(5) . . ?
C40 N7 Zn1 126.4(4) . . ?
C44 N7 Zn1 114.5(3) . . ?
C45 N6 C49 119.6(4) . . ?
C45 N6 Zn1 120.4(3) . . ?
C49 N6 Zn1 119.7(3) . . ?
C29 N3 C27 119.9(4) . . ?
C29 N3 Zn1 120.2(3) . . ?
C27 N3 Zn1 119.7(3) . . ?
C48 C47 C46 117.7(5) . . ?
C48 C47 C55 120.7(5) . . ?
C46 C47 C55 121.7(5) . . ?
C49 C48 C47 120.6(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
N4 C30 C31 121.6(5) . . ?
N4 C30 C29 114.7(4) . . ?
C31 C30 C29 123.7(5) . . ?
C8 C7 C12 119.0(6) . . ?
C8 C7 C3 107.5(5) . . ?
C12 C7 C3 133.5(6) . . ?
C74 N8 C68 108.2(5) . . ?
C74 N8 C75 128.3(5) . . ?
C68 N8 C75 123.6(6) . . ?
C59 C58 C57 117.5(5) . . ?
C59 C58 C61 119.3(5) . . ?
C57 C58 C61 123.3(6) . . ?
C62 C61 C58 126.0(6) . . ?
C62 C61 H61 117.0 . . ?
C58 C61 H61 117.0 . . ?
N6 C45 C46 122.1(5) . . ?
N6 C45 C44 113.1(4) . . ?
C46 C45 C44 124.7(5) . . ?
N5 C54 C50 121.0(5) . . ?
N5 C54 C49 115.2(4) . . ?
C50 C54 C49 123.8(5) . . ?
C60 C55 C56 117.7(5) . . ?
C60 C55 C47 120.9(5) . . ?
C56 C55 C47 121.4(5) . . ?
C76 O2 C77 113.2(6) . . ?
C11 C12 C7 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N3 C27 C26 121.1(5) . . ?
N3 C27 C35 114.3(4) . . ?
C26 C27 C35 124.6(5) . . ?
C21 C22 C23 117.7(5) . . ?
C21 C22 C25 120.9(6) . . ?
C23 C22 C25 121.4(6) . . ?
N3 C29 C28 121.5(5) . . ?
N3 C29 C30 113.6(4) . . ?
C28 C29 C30 124.9(5) . . ?
C25 C28 C29 119.1(5) . . ?
C25 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C64 C63 C67 118.3(5) . . ?
C64 C63 C62 118.2(5) . . ?
C67 C63 C62 123.5(6) . . ?
C63 C64 C65 120.8(6) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C68 118.2(6) . . ?
C64 C65 C69 133.8(6) . . ?
C68 C65 C69 108.0(5) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C56 C57 C58 121.8(6) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
N7 C44 C43 121.2(5) . . ?
N7 C44 C45 115.6(5) . . ?
C43 C44 C45 123.1(5) . . ?
C51 C50 C54 119.1(5) . . ?
C51 C50 H50 120.4 . . ?
C54 C50 H50 120.4 . . ?
N6 C49 C48 120.6(5) . . ?
N6 C49 C54 113.6(4) . . ?
C48 C49 C54 125.8(5) . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C58 C59 C60 121.0(5) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C40 C41 C42 119.3(5) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C57 C56 C55 121.0(5) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
N2 C35 C36 123.6(5) . . ?
N2 C35 C27 114.6(5) . . ?
C36 C35 C27 121.7(5) . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 C7 134.3(5) . . ?
C4 C3 C7 106.3(5) . . ?
C9 C8 N1 130.3(6) . . ?
C9 C8 C7 122.1(5) . . ?
N1 C8 C7 107.6(6) . . ?
C61 C62 C63 127.8(6) . . ?
C61 C62 H62 116.1 . . ?
C63 C62 H62 116.1 . . ?
C20 C19 C24 117.8(5) . . ?
C20 C19 C18 118.8(6) . . ?
C24 C19 C18 123.4(6) . . ?
C66 C68 N8 129.5(6) . . ?
C66 C68 C65 122.3(5) . . ?
N8 C68 C65 108.2(6) . . ?
C20 C21 C22 121.6(6) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C5 C4 N1 129.8(5) . . ?
C5 C4 C3 121.3(6) . . ?
N1 C4 C3 108.8(5) . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C70 C69 C74 120.3(6) . . ?
C70 C69 C65 134.1(6) . . ?
C74 C69 C65 105.6(6) . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 C17 121.6(6) . . ?
C10 C11 C17 119.4(6) . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 120.8(6) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C28 C25 C26 118.4(5) . . ?
C28 C25 C22 121.9(5) . . ?
C26 C25 C22 119.7(5) . . ?
C55 C60 C59 121.1(6) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C18 C17 C11 127.9(7) . . ?
C18 C17 H17 116.1 . . ?
C11 C17 H17 116.1 . . ?
N4 C34 C33 122.9(5) . . ?
N4 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C67 C66 C68 117.4(6) . . ?
C67 C66 H66 121.3 . . ?
C68 C66 H66 121.3 . . ?
C42 C43 C44 118.9(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C6 C5 C4 117.6(6) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C9 C10 C11 122.1(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C1 C2 C3 119.4(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C66 C67 C63 123.0(6) . . ?
C66 C67 H67 118.5 . . ?
C63 C67 H67 118.5 . . ?
N5 C53 C52 122.6(5) . . ?
N5 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C17 C18 C19 127.2(7) . . ?
C17 C18 H18 116.4 . . ?
C19 C18 H18 116.4 . . ?
N7 C40 C41 122.9(5) . . ?
N7 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
N8 C74 C69 109.9(6) . . ?
N8 C74 C73 129.0(7) . . ?
C69 C74 C73 121.0(7) . . ?
C52 C51 C50 119.7(6) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
N8 C75 C76 110.6(5) . . ?
N8 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
N8 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
O2 C76 C75 105.7(5) . . ?
O2 C76 H76A 110.6 . . ?
C75 C76 H76A 110.6 . . ?
O2 C76 H76B 110.6 . . ?
C75 C76 H76B 110.6 . . ?
H76A C76 H76B 108.7 . . ?
C72 C73 C74 115.9(7) . . ?
C72 C73 H73 122.1 . . ?
C74 C73 H73 122.1 . . ?
C8 C9 C10 118.0(6) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C43 C42 C41 119.1(6) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C35 C36 C37 118.2(6) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
N1 C13 C14 110.3(6) . . ?
N1 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C34 C33 C32 117.8(6) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C72 C71 C70 118.9(8) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
C69 C70 C71 119.8(7) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C37 C38 C39 119.9(6) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
N2 C39 C38 121.6(6) . . ?
N2 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C2 C1 C6 121.2(7) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
O1 C14 C13 106.1(8) . . ?
O1 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
O1 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C38 C37 C36 119.1(7) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C14 O1 C15 115.4(11) . . ?
N9 C81 C80 178.6(10) . . ?
C71 C72 C73 124.1(7) . . ?
C71 C72 H72 118.0 . . ?
C73 C72 H72 118.0 . . ?
O2 C77 C78 107.1(7) . . ?
O2 C77 H77A 110.3 . . ?
C78 C77 H77A 110.3 . . ?
O2 C77 H77B 110.3 . . ?
C78 C77 H77B 110.3 . . ?
H77A C77 H77B 108.6 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 O3 C79 94.0(12) . . ?
O3 C78 C77 96.7(12) . . ?
O3 C78 H78A 112.4 . . ?
C77 C78 H78A 112.4 . . ?
O3 C78 H78B 112.4 . . ?
C77 C78 H78B 112.4 . . ?
H78A C78 H78B 110.0 . . ?
C16 O4 C83 111(2) . . ?
C16 C15 O1 101.4(18) . . ?
C16 C15 H15A 111.5 . . ?
O1 C15 H15A 111.5 . . ?
C16 C15 H15B 111.5 . . ?
O1 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
O4 C16 C15 156(3) . . ?
O4 C16 H16A 97.5 . . ?
C15 C16 H16A 97.5 . . ?
O4 C16 H16B 97.5 . . ?
C15 C16 H16B 97.5 . . ?
H16A C16 H16B 103.6 . . ?
O4 C83 H83A 109.5 . . ?
O4 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O4 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C79 H79A 109.5 . . ?
O3 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O3 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N11 C86 C87 159(2) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N10 C84 C85 124(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

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
N6 Zn1 N5 C53 -179.6(5) . . . . ?
N3 Zn1 N5 C53 7.2(5) . . . . ?
N4 Zn1 N5 C53 -69.0(5) . . . . ?
N7 Zn1 N5 C53 -168.1(4) . . . . ?
N2 Zn1 N5 C53 81.4(5) . . . . ?
N6 Zn1 N5 C54 6.6(4) . . . . ?
N3 Zn1 N5 C54 -166.6(4) . . . . ?
N4 Zn1 N5 C54 117.1(4) . . . . ?
N7 Zn1 N5 C54 18.0(6) . . . . ?
N2 Zn1 N5 C54 -92.4(4) . . . . ?
N6 Zn1 N4 C34 7.1(5) . . . . ?
N3 Zn1 N4 C34 -177.8(5) . . . . ?
N5 Zn1 N4 C34 -69.4(5) . . . . ?
N7 Zn1 N4 C34 81.6(4) . . . . ?
N2 Zn1 N4 C34 -167.8(4) . . . . ?
N6 Zn1 N4 C30 -171.0(3) . . . . ?
N3 Zn1 N4 C30 4.0(4) . . . . ?
N5 Zn1 N4 C30 112.4(4) . . . . ?
N7 Zn1 N4 C30 -96.6(4) . . . . ?
N2 Zn1 N4 C30 14.1(6) . . . . ?
N6 Zn1 N2 C35 175.9(4) . . . . ?
N3 Zn1 N2 C35 1.2(4) . . . . ?
N4 Zn1 N2 C35 -8.9(6) . . . . ?
N5 Zn1 N2 C35 -108.7(4) . . . . ?
N7 Zn1 N2 C35 99.1(4) . . . . ?
N6 Zn1 N2 C39 -15.8(5) . . . . ?
N3 Zn1 N2 C39 169.5(5) . . . . ?
N4 Zn1 N2 C39 159.4(4) . . . . ?
N5 Zn1 N2 C39 59.6(5) . . . . ?
N7 Zn1 N2 C39 -92.5(5) . . . . ?
N6 Zn1 N7 C40 171.6(5) . . . . ?
N3 Zn1 N7 C40 -15.4(5) . . . . ?
N4 Zn1 N7 C40 59.7(5) . . . . ?
N5 Zn1 N7 C40 160.2(4) . . . . ?
N2 Zn1 N7 C40 -92.0(5) . . . . ?
N6 Zn1 N7 C44 0.4(4) . . . . ?
N3 Zn1 N7 C44 173.4(4) . . . . ?
N4 Zn1 N7 C44 -111.6(4) . . . . ?
N5 Zn1 N7 C44 -11.1(6) . . . . ?
N2 Zn1 N7 C44 96.7(4) . . . . ?
N3 Zn1 N6 C45 -53.6(14) . . . . ?
N4 Zn1 N6 C45 89.5(4) . . . . ?
N5 Zn1 N6 C45 179.6(4) . . . . ?
N7 Zn1 N6 C45 5.3(4) . . . . ?
N2 Zn1 N6 C45 -93.1(4) . . . . ?
N3 Zn1 N6 C49 119.9(12) . . . . ?
N4 Zn1 N6 C49 -97.0(4) . . . . ?
N5 Zn1 N6 C49 -7.0(4) . . . . ?
N7 Zn1 N6 C49 178.8(4) . . . . ?
N2 Zn1 N6 C49 80.4(4) . . . . ?
N6 Zn1 N3 C29 138.8(11) . . . . ?
N4 Zn1 N3 C29 -5.8(4) . . . . ?
N5 Zn1 N3 C29 -96.3(4) . . . . ?
N7 Zn1 N3 C29 81.4(4) . . . . ?
N2 Zn1 N3 C29 179.4(4) . . . . ?
N6 Zn1 N3 C27 -35.8(14) . . . . ?
N4 Zn1 N3 C27 179.6(4) . . . . ?
N5 Zn1 N3 C27 89.1(4) . . . . ?
N7 Zn1 N3 C27 -93.2(4) . . . . ?
N2 Zn1 N3 C27 4.8(4) . . . . ?
C45 C46 C47 C48 -0.8(8) . . . . ?
C45 C46 C47 C55 177.6(5) . . . . ?
C46 C47 C48 C49 -0.1(8) . . . . ?
C55 C47 C48 C49 -178.6(5) . . . . ?
C34 N4 C30 C31 0.0(8) . . . . ?
Zn1 N4 C30 C31 178.3(4) . . . . ?
C34 N4 C30 C29 179.6(5) . . . . ?
Zn1 N4 C30 C29 -2.1(6) . . . . ?
C59 C58 C61 C62 -174.9(6) . . . . ?
C57 C58 C61 C62 4.5(10) . . . . ?
C49 N6 C45 C46 -1.3(8) . . . . ?
Zn1 N6 C45 C46 172.2(4) . . . . ?
C49 N6 C45 C44 177.0(4) . . . . ?
Zn1 N6 C45 C44 -9.5(6) . . . . ?
C47 C46 C45 N6 1.5(8) . . . . ?
C47 C46 C45 C44 -176.6(5) . . . . ?
C53 N5 C54 C50 -2.1(8) . . . . ?
Zn1 N5 C54 C50 172.3(4) . . . . ?
C53 N5 C54 C49 -179.9(5) . . . . ?
Zn1 N5 C54 C49 -5.5(6) . . . . ?
C48 C47 C55 C60 -28.1(8) . . . . ?
C46 C47 C55 C60 153.5(5) . . . . ?
C48 C47 C55 C56 151.6(5) . . . . ?
C46 C47 C55 C56 -26.7(8) . . . . ?
C8 C7 C12 C11 1.1(8) . . . . ?
C3 C7 C12 C11 -178.3(6) . . . . ?
N4 C30 C31 C32 -0.7(9) . . . . ?
C29 C30 C31 C32 179.8(5) . . . . ?
C29 N3 C27 C26 -3.1(8) . . . . ?
Zn1 N3 C27 C26 171.5(4) . . . . ?
C29 N3 C27 C35 175.9(5) . . . . ?
Zn1 N3 C27 C35 -9.5(6) . . . . ?
C27 N3 C29 C28 0.7(8) . . . . ?
Zn1 N3 C29 C28 -173.9(4) . . . . ?
C27 N3 C29 C30 -179.0(5) . . . . ?
Zn1 N3 C29 C30 6.4(6) . . . . ?
N4 C30 C29 N3 -2.5(7) . . . . ?
C31 C30 C29 N3 177.0(5) . . . . ?
N4 C30 C29 C28 177.8(5) . . . . ?
C31 C30 C29 C28 -2.6(9) . . . . ?
N3 C29 C28 C25 0.8(8) . . . . ?
C30 C29 C28 C25 -179.5(5) . . . . ?
C67 C63 C64 C65 0.0(9) . . . . ?
C62 C63 C64 C65 -179.9(5) . . . . ?
C63 C64 C65 C68 0.0(9) . . . . ?
C63 C64 C65 C69 -178.7(6) . . . . ?
N3 C27 C26 C25 4.0(9) . . . . ?
C35 C27 C26 C25 -174.9(5) . . . . ?
C59 C58 C57 C56 -1.9(9) . . . . ?
C61 C58 C57 C56 178.7(5) . . . . ?
C40 N7 C44 C43 -0.4(8) . . . . ?
Zn1 N7 C44 C43 171.6(4) . . . . ?
C40 N7 C44 C45 -177.2(5) . . . . ?
Zn1 N7 C44 C45 -5.2(6) . . . . ?
N6 C45 C44 N7 9.4(7) . . . . ?
C46 C45 C44 N7 -172.3(5) . . . . ?
N6 C45 C44 C43 -167.4(5) . . . . ?
C46 C45 C44 C43 10.9(9) . . . . ?
N5 C54 C50 C51 1.3(9) . . . . ?
C49 C54 C50 C51 178.9(5) . . . . ?
C45 N6 C49 C48 0.4(8) . . . . ?
Zn1 N6 C49 C48 -173.2(4) . . . . ?
C45 N6 C49 C54 179.8(5) . . . . ?
Zn1 N6 C49 C54 6.2(6) . . . . ?
C47 C48 C49 N6 0.3(8) . . . . ?
C47 C48 C49 C54 -178.9(5) . . . . ?
N5 C54 C49 N6 -0.1(7) . . . . ?
C50 C54 C49 N6 -177.8(5) . . . . ?
N5 C54 C49 C48 179.2(5) . . . . ?
C50 C54 C49 C48 1.5(9) . . . . ?
C57 C58 C59 C60 3.1(8) . . . . ?
C61 C58 C59 C60 -177.5(5) . . . . ?
C58 C57 C56 C55 -0.5(9) . . . . ?
C60 C55 C56 C57 1.8(8) . . . . ?
C47 C55 C56 C57 -178.0(5) . . . . ?
C39 N2 C35 C36 0.0(9) . . . . ?
Zn1 N2 C35 C36 169.4(5) . . . . ?
C39 N2 C35 C27 -175.6(5) . . . . ?
Zn1 N2 C35 C27 -6.2(6) . . . . ?
N3 C27 C35 N2 10.1(7) . . . . ?
C26 C27 C35 N2 -170.9(5) . . . . ?
N3 C27 C35 C36 -165.6(6) . . . . ?
C26 C27 C35 C36 13.4(10) . . . . ?
C8 C7 C3 C2 -177.1(7) . . . . ?
C12 C7 C3 C2 2.5(11) . . . . ?
C8 C7 C3 C4 1.6(6) . . . . ?
C12 C7 C3 C4 -178.9(6) . . . . ?
C4 N1 C8 C9 -178.2(6) . . . . ?
C13 N1 C8 C9 -4.1(10) . . . . ?
C4 N1 C8 C7 2.0(7) . . . . ?
C13 N1 C8 C7 176.1(5) . . . . ?
C12 C7 C8 C9 -1.6(9) . . . . ?
C3 C7 C8 C9 178.0(6) . . . . ?
C12 C7 C8 N1 178.2(5) . . . . ?
C3 C7 C8 N1 -2.2(6) . . . . ?
C58 C61 C62 C63 -177.6(6) . . . . ?
C64 C63 C62 C61 -170.3(6) . . . . ?
C67 C63 C62 C61 9.8(10) . . . . ?
C74 N8 C68 C66 179.3(6) . . . . ?
C75 N8 C68 C66 -2.1(10) . . . . ?
C74 N8 C68 C65 1.1(7) . . . . ?
C75 N8 C68 C65 179.7(5) . . . . ?
C64 C65 C68 C66 0.9(9) . . . . ?
C69 C65 C68 C66 179.8(6) . . . . ?
C64 C65 C68 N8 179.2(5) . . . . ?
C69 C65 C68 N8 -1.8(7) . . . . ?
C23 C22 C21 C20 1.9(10) . . . . ?
C25 C22 C21 C20 -179.1(6) . . . . ?
C8 N1 C4 C5 178.7(6) . . . . ?
C13 N1 C4 C5 4.9(10) . . . . ?
C8 N1 C4 C3 -1.0(7) . . . . ?
C13 N1 C4 C3 -174.8(6) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C7 C3 C4 C5 179.9(5) . . . . ?
C2 C3 C4 N1 178.5(5) . . . . ?
C7 C3 C4 N1 -0.4(6) . . . . ?
C22 C21 C20 C19 -1.1(11) . . . . ?
C24 C19 C20 C21 -1.3(10) . . . . ?
C18 C19 C20 C21 179.3(6) . . . . ?
C64 C65 C69 C70 0.6(12) . . . . ?
C68 C65 C69 C70 -178.1(7) . . . . ?
C64 C65 C69 C74 -179.5(6) . . . . ?
C68 C65 C69 C74 1.8(7) . . . . ?
C7 C12 C11 C10 -0.4(9) . . . . ?
C7 C12 C11 C17 -180.0(5) . . . . ?
C21 C22 C23 C24 -0.4(9) . . . . ?
C25 C22 C23 C24 -179.4(6) . . . . ?
C22 C23 C24 C19 -2.0(10) . . . . ?
C20 C19 C24 C23 2.8(10) . . . . ?
C18 C19 C24 C23 -177.8(6) . . . . ?
C29 C28 C25 C26 0.1(8) . . . . ?
C29 C28 C25 C22 -179.4(5) . . . . ?
C27 C26 C25 C28 -2.5(9) . . . . ?
C27 C26 C25 C22 177.0(5) . . . . ?
C21 C22 C25 C28 147.6(6) . . . . ?
C23 C22 C25 C28 -33.5(9) . . . . ?
C21 C22 C25 C26 -31.9(9) . . . . ?
C23 C22 C25 C26 147.0(6) . . . . ?
C56 C55 C60 C59 -0.6(8) . . . . ?
C47 C55 C60 C59 179.1(5) . . . . ?
C58 C59 C60 C55 -1.8(9) . . . . ?
C12 C11 C17 C18 -11.6(10) . . . . ?
C10 C11 C17 C18 168.8(7) . . . . ?
C30 N4 C34 C33 1.2(8) . . . . ?
Zn1 N4 C34 C33 -176.9(4) . . . . ?
N8 C68 C66 C67 -179.6(6) . . . . ?
C65 C68 C66 C67 -1.6(9) . . . . ?
N7 C44 C43 C42 -0.9(8) . . . . ?
C45 C44 C43 C42 175.7(5) . . . . ?
C1 C6 C5 C4 -1.6(9) . . . . ?
N1 C4 C5 C6 -177.4(6) . . . . ?
C3 C4 C5 C6 2.2(9) . . . . ?
C12 C11 C10 C9 0.0(10) . . . . ?
C17 C11 C10 C9 179.6(6) . . . . ?
C4 C3 C2 C1 -0.5(9) . . . . ?
C7 C3 C2 C1 178.0(6) . . . . ?
C68 C66 C67 C63 1.6(9) . . . . ?
C64 C63 C67 C66 -0.9(9) . . . . ?
C62 C63 C67 C66 179.1(6) . . . . ?
C54 N5 C53 C52 2.0(9) . . . . ?
Zn1 N5 C53 C52 -171.7(5) . . . . ?
C51 C52 C53 N5 -1.1(10) . . . . ?
C11 C17 C18 C19 176.7(6) . . . . ?
C20 C19 C18 C17 175.8(7) . . . . ?
C24 C19 C18 C17 -3.6(11) . . . . ?
C44 N7 C40 C41 1.5(8) . . . . ?
Zn1 N7 C40 C41 -169.5(4) . . . . ?
C42 C41 C40 N7 -1.2(9) . . . . ?
C68 N8 C74 C69 0.0(7) . . . . ?
C75 N8 C74 C69 -178.5(5) . . . . ?
C68 N8 C74 C73 -178.2(6) . . . . ?
C75 N8 C74 C73 3.3(11) . . . . ?
C70 C69 C74 N8 178.8(6) . . . . ?
C65 C69 C74 N8 -1.1(7) . . . . ?
C70 C69 C74 C73 -2.8(9) . . . . ?
C65 C69 C74 C73 177.3(6) . . . . ?
C53 C52 C51 C50 0.2(10) . . . . ?
C54 C50 C51 C52 -0.3(10) . . . . ?
C74 N8 C75 C76 -99.5(7) . . . . ?
C68 N8 C75 C76 82.2(7) . . . . ?
C77 O2 C76 C75 173.5(7) . . . . ?
N8 C75 C76 O2 176.5(5) . . . . ?
N8 C74 C73 C72 -179.4(6) . . . . ?
C69 C74 C73 C72 2.5(9) . . . . ?
N1 C8 C9 C10 -178.5(6) . . . . ?
C7 C8 C9 C10 1.2(10) . . . . ?
C11 C10 C9 C8 -0.4(10) . . . . ?
C44 C43 C42 C41 1.2(9) . . . . ?
C40 C41 C42 C43 -0.2(10) . . . . ?
N2 C35 C36 C37 -1.8(11) . . . . ?
C27 C35 C36 C37 173.5(6) . . . . ?
C8 N1 C13 C14 80.3(8) . . . . ?
C4 N1 C13 C14 -106.6(8) . . . . ?
N4 C34 C33 C32 -1.8(9) . . . . ?
C30 C31 C32 C33 0.1(10) . . . . ?
C34 C33 C32 C31 1.0(10) . . . . ?
C74 C69 C70 C71 1.8(9) . . . . ?
C65 C69 C70 C71 -178.3(6) . . . . ?
C72 C71 C70 C69 -0.7(10) . . . . ?
C35 N2 C39 C38 1.7(9) . . . . ?
Zn1 N2 C39 C38 -166.4(5) . . . . ?
C37 C38 C39 N2 -1.5(11) . . . . ?
C3 C2 C1 C6 1.1(10) . . . . ?
C5 C6 C1 C2 -0.1(10) . . . . ?
N1 C13 C14 O1 176.3(7) . . . . ?
C39 C38 C37 C36 -0.3(12) . . . . ?
C35 C36 C37 C38 1.9(12) . . . . ?
C13 C14 O1 C15 126.1(13) . . . . ?
C70 C71 C72 C73 0.6(11) . . . . ?
C74 C73 C72 C71 -1.4(11) . . . . ?
C76 O2 C77 C78 156.4(8) . . . . ?
C79 O3 C78 C77 -178.1(8) . . . . ?
O2 C77 C78 O3 87.5(10) . . . . ?
C14 O1 C15 C16 100.6(18) . . . . ?
C83 O4 C16 C15 -115(7) . . . . ?
O1 C15 C16 O4 34(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_r41
_audit_block_doi                 10.5517/ccdc.csd.cc10k0f0
_database_code_depnum_ccdc_archive 'CCDC 939871'
_audit_update_record             
;
2013-05-17 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 N4 O2'
_chemical_formula_weight         602.71

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   5.559(5)
_cell_length_b                   11.240(5)
_cell_length_c                   13.638(5)
_cell_angle_alpha                75.767(5)
_cell_angle_beta                 83.930(5)
_cell_angle_gamma                81.445(5)
_cell_volume                     814.7(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1186
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      20.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             318
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5949
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4575
_reflns_number_gt                2696
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0950P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(3)
_refine_ls_number_reflns         4575
_refine_ls_number_parameters     491
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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
C1 C 0.366(6) 1.8036(17) -0.2817(10) 0.212(6) Uani 0.460(6) 1 d PDU A 1
H1A H 0.3351 1.8671 -0.3421 0.318 Uiso 0.460(6) 1 calc PR A 1
H1B H 0.5175 1.8117 -0.2573 0.318 Uiso 0.460(6) 1 calc PR A 1
H1C H 0.2362 1.8117 -0.2307 0.318 Uiso 0.460(6) 1 calc PR A 1
O1 O 0.382(3) 1.6832(17) -0.3044(13) 0.171(4) Uani 0.460(6) 1 d PDU A 1
C2 C 0.210(4) 1.6873(18) -0.3784(17) 0.155(3) Uani 0.460(6) 1 d PDU A 1
H2A H 0.2844 1.7106 -0.4469 0.186 Uiso 0.460(6) 1 calc PR A 1
H2B H 0.0669 1.7461 -0.3708 0.186 Uiso 0.460(6) 1 calc PR A 1
C3 C 0.146(4) 1.562(2) -0.3566(12) 0.138(4) Uani 0.460(6) 1 d PDU A 1
H3A H 0.0658 1.5540 -0.4142 0.166 Uiso 0.460(6) 1 calc PR A 1
H3B H 0.2970 1.5054 -0.3533 0.166 Uiso 0.460(6) 1 calc PR A 1
C1' C 0.489(4) 1.7268(18) -0.3021(15) 0.162(5) Uani 0.540(6) 1 d PDU A 2
H1'1 H 0.4515 1.8124 -0.3354 0.243 Uiso 0.540(6) 1 calc PR A 2
H1'2 H 0.6611 1.7076 -0.2949 0.243 Uiso 0.540(6) 1 calc PR A 2
H1'3 H 0.4030 1.7111 -0.2362 0.243 Uiso 0.540(6) 1 calc PR A 2
O1' O 0.415(2) 1.6503(11) -0.3617(9) 0.150(3) Uani 0.540(6) 1 d PDU A 2
C2' C 0.182(3) 1.6495(12) -0.4003(14) 0.145(3) Uani 0.540(6) 1 d PDU A 2
H2'1 H 0.1972 1.6734 -0.4738 0.174 Uiso 0.540(6) 1 calc PR A 2
H2'2 H 0.0614 1.7097 -0.3764 0.174 Uiso 0.540(6) 1 calc PR A 2
C3' C 0.100(3) 1.5277(13) -0.3677(6) 0.102(5) Uani 0.540(6) 1 d PD A 2
H3'1 H -0.0188 1.5193 -0.4119 0.123 Uiso 0.540(6) 1 calc PR A 2
H3'2 H 0.2368 1.4634 -0.3692 0.123 Uiso 0.540(6) 1 calc PR A 2
C4 C -0.1393(11) 1.4142(5) -0.2389(4) 0.0910(16) Uani 1 1 d . A .
H4A H -0.0306 1.3391 -0.2423 0.109 Uiso 1 1 calc R . .
H4B H -0.2659 1.4241 -0.2851 0.109 Uiso 1 1 calc R . .
C5 C -0.2521(10) 1.4063(6) -0.1311(4) 0.0889(16) Uani 1 1 d . . .
H5A H -0.3353 1.4869 -0.1257 0.107 Uiso 1 1 calc R . .
H5B H -0.3721 1.3487 -0.1161 0.107 Uiso 1 1 calc R . .
C6 C 0.0587(10) 1.4437(5) -0.0220(3) 0.0751(14) Uani 1 1 d . . .
C7 C 0.0368(13) 1.5729(6) -0.0459(4) 0.1001(19) Uani 1 1 d . . .
H7 H -0.0727 1.6212 -0.0913 0.120 Uiso 1 1 calc R . .
C8 C 0.1890(17) 1.6252(6) 0.0023(5) 0.122(3) Uani 1 1 d D . .
H8 H 0.1763 1.7110 -0.0109 0.146 Uiso 1 1 calc R . .
C9 C 0.3603(15) 1.5554(6) 0.0698(5) 0.112(2) Uani 1 1 d . . .
H9 H 0.4610 1.5944 0.0987 0.134 Uiso 1 1 calc R . .
C10 C 0.3761(12) 1.4281(5) 0.0922(4) 0.0892(16) Uani 1 1 d . . .
H10 H 0.4853 1.3806 0.1380 0.107 Uiso 1 1 calc R . .
C11 C 0.2278(10) 1.3695(5) 0.0459(3) 0.0695(13) Uani 1 1 d . . .
C12 C 0.2043(8) 1.2431(5) 0.0504(3) 0.0677(12) Uani 1 1 d . . .
C13 C 0.0188(8) 1.2446(5) -0.0138(3) 0.0681(13) Uani 1 1 d . . .
C14 C -0.0541(10) 1.1370(5) -0.0255(4) 0.0803(15) Uani 1 1 d . . .
H14 H -0.1763 1.1388 -0.0676 0.096 Uiso 1 1 calc R . .
C15 C 0.0636(11) 1.0257(5) 0.0286(4) 0.0858(15) Uani 1 1 d . . .
H15 H 0.0153 0.9520 0.0229 0.103 Uiso 1 1 calc R . .
C16 C 0.3216(9) 1.1276(4) 0.1024(3) 0.0698(13) Uani 1 1 d . . .
H16 H 0.4456 1.1245 0.1441 0.084 Uiso 1 1 calc R . .
C17 C 0.2499(10) 1.0199(5) 0.0906(4) 0.0765(14) Uani 1 1 d . . .
C18 C 0.3705(13) 0.8966(5) 0.1425(5) 0.0990(19) Uani 1 1 d . . .
H18 H 0.3201 0.8300 0.1247 0.119 Uiso 1 1 calc R . .
C19 C 0.5276(10) 0.8676(5) 0.2058(4) 0.0820(15) Uani 1 1 d . A .
H19 H 0.5878 0.9340 0.2199 0.098 Uiso 1 1 calc R . .
C22 C 0.6336(9) 0.7444(4) 0.2621(4) 0.0677(13) Uani 1 1 d . . .
C25 C 0.8320(10) 0.5074(4) 0.3705(3) 0.0675(13) Uani 1 1 d . . .
C26 C 0.9353(8) 0.3813(4) 0.4266(3) 0.0642(13) Uani 1 1 d . A .
C27 C 0.8162(9) 0.3187(4) 0.5156(3) 0.0680(13) Uani 1 1 d . . .
H27 H 0.6697 0.3549 0.5415 0.082 Uiso 1 1 calc R A .
C28 C 1.1578(9) 0.3212(4) 0.3931(3) 0.0695(13) Uani 1 1 d . . .
H28 H 1.2446 0.3600 0.3348 0.083 Uiso 1 1 calc R A .
C29 C 0.9212(9) 0.1998(4) 0.5657(3) 0.0626(12) Uani 1 1 d . A .
C30 C 0.7948(9) 0.1272(5) 0.6599(3) 0.0696(13) Uani 1 1 d . . .
C31 C 0.8925(12) 0.0099(5) 0.7064(4) 0.0946(18) Uani 1 1 d . A .
H31 H 1.0386 -0.0264 0.6802 0.114 Uiso 1 1 calc R . .
C32 C 0.7712(14) -0.0534(6) 0.7923(5) 0.115(2) Uani 1 1 d . . .
H32 H 0.8368 -0.1324 0.8252 0.137 Uiso 1 1 calc R A .
C33 C 0.5569(13) -0.0008(7) 0.8288(5) 0.108(2) Uani 1 1 d . A .
H33 H 0.4699 -0.0434 0.8852 0.129 Uiso 1 1 calc R . .
C34 C 0.4723(13) 0.1168(7) 0.7801(5) 0.114(2) Uani 1 1 d . . .
H34 H 0.3267 0.1538 0.8061 0.137 Uiso 1 1 calc R A .
C35 C 1.2485(9) 0.2036(4) 0.4469(3) 0.0637(12) Uani 1 1 d . A .
C36 C 1.4815(9) 0.1377(4) 0.4114(4) 0.0659(12) Uani 1 1 d . . .
C37 C 1.5708(12) 0.0207(6) 0.4640(5) 0.1015(18) Uani 1 1 d . A .
H37 H 1.4855 -0.0193 0.5222 0.122 Uiso 1 1 calc R . .
C38 C 1.7916(14) -0.0364(7) 0.4281(6) 0.124(2) Uani 1 1 d . . .
H38 H 1.8566 -0.1150 0.4620 0.149 Uiso 1 1 calc R A .
C39 C 1.9092(12) 0.0249(7) 0.3429(5) 0.1004(19) Uani 1 1 d . A .
H39 H 2.0582 -0.0104 0.3184 0.121 Uiso 1 1 calc R . .
C40 C 1.8087(11) 0.1374(7) 0.2941(5) 0.0991(19) Uani 1 1 d . . .
H40 H 1.8901 0.1774 0.2349 0.119 Uiso 1 1 calc R A .
N1 N -0.0676(7) 1.3656(4) -0.0568(3) 0.0771(12) Uani 1 1 d . . .
N2 N 0.5886(8) 0.1842(4) 0.6950(3) 0.0866(13) Uani 1 1 d . A .
N3 N 1.1341(8) 0.1445(4) 0.5329(3) 0.0666(10) Uani 1 1 d . . .
N4 N 1.5987(8) 0.1944(4) 0.3263(3) 0.0810(12) Uani 1 1 d . A .
O2 O -0.0075(8) 1.5180(4) -0.2659(3) 0.1049(12) Uani 1 1 d DU . .
C23 C 0.4931(18) 0.6491(9) 0.3083(8) 0.067(3) Uani 0.460(6) 1 d P A 1
H23 H 0.3257 0.6624 0.3019 0.081 Uiso 0.460(6) 1 calc PR A 1
C24 C 0.597(2) 0.5357(10) 0.3632(8) 0.073(3) Uani 0.460(6) 1 d P A 1
H24 H 0.4945 0.4774 0.3961 0.088 Uiso 0.460(6) 1 calc PR A 1
C20 C 0.993(2) 0.5963(10) 0.3218(8) 0.073(3) Uani 0.460(6) 1 d P A 1
H20 H 1.1604 0.5767 0.3262 0.088 Uiso 0.460(6) 1 calc PR A 1
C21 C 0.894(2) 0.7138(9) 0.2671(8) 0.073(3) Uani 0.460(6) 1 d P A 1
H21 H 0.9970 0.7717 0.2342 0.087 Uiso 0.460(6) 1 calc PR A 1
C24' C 0.6962(19) 0.5947(9) 0.4226(7) 0.082(3) Uani 0.540(6) 1 d P A 2
H24' H 0.6660 0.5717 0.4926 0.099 Uiso 0.540(6) 1 calc PR A 2
C23' C 0.6101(17) 0.7114(9) 0.3715(8) 0.079(3) Uani 0.540(6) 1 d P A 2
H23' H 0.5363 0.7694 0.4072 0.095 Uiso 0.540(6) 1 calc PR A 2
C20' C 0.8491(18) 0.5442(9) 0.2636(7) 0.081(3) Uani 0.540(6) 1 d P A 2
H20' H 0.9249 0.4888 0.2259 0.097 Uiso 0.540(6) 1 calc PR A 2
C21' C 0.7532(18) 0.6634(9) 0.2139(8) 0.079(3) Uani 0.540(6) 1 d P A 2
H21' H 0.7750 0.6863 0.1435 0.094 Uiso 0.540(6) 1 calc PR 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
C1 O1 1.449(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1 C2 1.450(5) . ?
C2 C3 1.461(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O2 1.450(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1' O1' 1.446(5) . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
O1' C2' 1.448(5) . ?
C2' C3' 1.458(5) . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C3' O2 1.437(5) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C4 O2 1.421(6) . ?
C4 C5 1.523(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.463(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.398(8) . ?
C6 N1 1.395(6) . ?
C6 C11 1.416(7) . ?
C7 C8 1.396(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.433(7) . ?
C12 C16 1.416(6) . ?
C12 C13 1.417(6) . ?
C13 N1 1.378(6) . ?
C13 C14 1.380(7) . ?
C14 C15 1.394(7) . ?
C14 H14 0.9300 . ?
C15 C17 1.389(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.487(8) . ?
C18 C19 1.245(7) . ?
C18 H18 0.9300 . ?
C19 C22 1.478(7) . ?
C19 H19 0.9300 . ?
C22 C21' 1.314(11) . ?
C22 C23 1.403(11) . ?
C22 C21 1.442(12) . ?
C22 C23' 1.442(11) . ?
C25 C24 1.309(12) . ?
C25 C20' 1.411(10) . ?
C25 C20 1.433(10) . ?
C25 C24' 1.431(11) . ?
C25 C26 1.496(6) . ?
C26 C27 1.399(6) . ?
C26 C28 1.407(6) . ?
C27 C29 1.413(6) . ?
C27 H27 0.9300 . ?
C28 C35 1.394(6) . ?
C28 H28 0.9300 . ?
C29 N3 1.339(6) . ?
C29 C30 1.508(6) . ?
C30 N2 1.331(6) . ?
C30 C31 1.372(7) . ?
C31 C32 1.378(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.352(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(9) . ?
C33 H33 0.9300 . ?
C34 N2 1.376(7) . ?
C34 H34 0.9300 . ?
C35 N3 1.345(6) . ?
C35 C36 1.490(6) . ?
C36 N4 1.333(6) . ?
C36 C37 1.381(7) . ?
C37 C38 1.397(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.353(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.344(8) . ?
C39 H39 0.9300 . ?
C40 N4 1.332(7) . ?
C40 H40 0.9300 . ?
C23 C24 1.385(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C20 C21 1.411(14) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C24' C23' 1.367(12) . ?
C24' H24' 0.9300 . ?
C23' H23' 0.9300 . ?
C20' C21' 1.398(13) . ?
C20' H20' 0.9300 . ?
C21' H21' 0.9300 . ?

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
C1 O1 C2 109.9(19) . . ?
O1 C2 C3 104.7(17) . . ?
O1 C2 H2A 110.8 . . ?
C3 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
O2 C3 C2 119.1(16) . . ?
O2 C3 H3A 107.5 . . ?
C2 C3 H3A 107.5 . . ?
O2 C3 H3B 107.5 . . ?
C2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
O1' C1' H1'1 109.5 . . ?
O1' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
O1' C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C1' O1' C2' 131.3(13) . . ?
O1' C2' C3' 111.4(11) . . ?
O1' C2' H2'1 109.3 . . ?
C3' C2' H2'1 109.3 . . ?
O1' C2' H2'2 109.3 . . ?
C3' C2' H2'2 109.3 . . ?
H2'1 C2' H2'2 108.0 . . ?
O2 C3' C2' 106.5(10) . . ?
O2 C3' H3'1 110.4 . . ?
C2' C3' H3'1 110.4 . . ?
O2 C3' H3'2 110.4 . . ?
C2' C3' H3'2 110.4 . . ?
H3'1 C3' H3'2 108.6 . . ?
O2 C4 C5 107.6(5) . . ?
O2 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
O2 C4 H4B 110.2 . . ?
C5 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N1 C5 C4 111.6(4) . . ?
N1 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 N1 129.4(5) . . ?
C7 C6 C11 122.2(5) . . ?
N1 C6 C11 108.4(4) . . ?
C6 C7 C8 116.1(6) . . ?
C6 C7 H7 122.0 . . ?
C8 C7 H7 122.0 . . ?
C7 C8 C9 123.7(6) . . ?
C7 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 118.9(5) . . ?
C10 C11 C12 134.1(5) . . ?
C6 C11 C12 107.0(5) . . ?
C16 C12 C13 119.0(5) . . ?
C16 C12 C11 134.3(5) . . ?
C13 C12 C11 106.8(4) . . ?
N1 C13 C14 129.1(5) . . ?
N1 C13 C12 109.0(4) . . ?
C14 C13 C12 122.0(4) . . ?
C13 C14 C15 117.1(5) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
C17 C15 C14 122.9(5) . . ?
C17 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 C12 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C12 C16 H16 120.4 . . ?
C16 C17 C15 119.9(4) . . ?
C16 C17 C18 121.1(5) . . ?
C15 C17 C18 119.0(5) . . ?
C19 C18 C17 130.9(6) . . ?
C19 C18 H18 114.6 . . ?
C17 C18 H18 114.6 . . ?
C18 C19 C22 130.3(5) . . ?
C18 C19 H19 114.9 . . ?
C22 C19 H19 114.9 . . ?
C21' C22 C23 84.6(6) . . ?
C21' C22 C21 60.1(6) . . ?
C23 C22 C21 116.2(6) . . ?
C21' C22 C23' 118.7(6) . . ?
C23 C22 C23' 62.9(6) . . ?
C21 C22 C23' 88.3(6) . . ?
C21' C22 C19 120.9(6) . . ?
C23 C22 C19 123.1(6) . . ?
C21 C22 C19 120.6(5) . . ?
C23' C22 C19 120.5(5) . . ?
C24 C25 C20' 85.2(7) . . ?
C24 C25 C20 119.8(7) . . ?
C20' C25 C20 61.4(6) . . ?
C24 C25 C24' 59.7(6) . . ?
C20' C25 C24' 116.1(6) . . ?
C20 C25 C24' 90.3(7) . . ?
C24 C25 C26 120.5(6) . . ?
C20' C25 C26 122.3(5) . . ?
C20 C25 C26 119.7(6) . . ?
C24' C25 C26 121.5(5) . . ?
C27 C26 C28 117.0(4) . . ?
C27 C26 C25 121.4(4) . . ?
C28 C26 C25 121.6(4) . . ?
C26 C27 C29 119.2(4) . . ?
C26 C27 H27 120.4 . . ?
C29 C27 H27 120.4 . . ?
C35 C28 C26 120.2(4) . . ?
C35 C28 H28 119.9 . . ?
C26 C28 H28 119.9 . . ?
N3 C29 C27 122.9(4) . . ?
N3 C29 C30 116.1(4) . . ?
C27 C29 C30 121.0(4) . . ?
N2 C30 C31 122.9(5) . . ?
N2 C30 C29 116.2(4) . . ?
C31 C30 C29 120.9(5) . . ?
C30 C31 C32 119.1(6) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 117.9(6) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C33 C34 N2 124.1(6) . . ?
C33 C34 H34 117.9 . . ?
N2 C34 H34 117.9 . . ?
N3 C35 C28 122.5(4) . . ?
N3 C35 C36 116.7(4) . . ?
C28 C35 C36 120.9(4) . . ?
N4 C36 C37 121.1(5) . . ?
N4 C36 C35 117.8(4) . . ?
C37 C36 C35 121.0(5) . . ?
C36 C37 C38 118.7(6) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C39 C38 C37 118.7(6) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
N4 C40 C39 123.4(6) . . ?
N4 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C13 N1 C6 108.9(4) . . ?
C13 N1 C5 125.8(5) . . ?
C6 N1 C5 125.2(4) . . ?
C30 N2 C34 115.9(5) . . ?
C29 N3 C35 118.2(4) . . ?
C40 N4 C36 118.6(5) . . ?
C4 O2 C3' 108.7(5) . . ?
C4 O2 C3 130.1(9) . . ?
C3' O2 C3 21.8(9) . . ?
C24 C23 C22 121.9(9) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 122.6(10) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C21 C20 C25 119.3(9) . . ?
C21 C20 H20 120.4 . . ?
C25 C20 H20 120.4 . . ?
C20 C21 C22 120.1(8) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23' C24' C25 121.3(8) . . ?
C23' C24' H24' 119.3 . . ?
C25 C24' H24' 119.3 . . ?
C24' C23' C22 120.0(8) . . ?
C24' C23' H23' 120.0 . . ?
C22 C23' H23' 120.0 . . ?
C21' C20' C25 120.7(8) . . ?
C21' C20' H20' 119.7 . . ?
C25 C20' H20' 119.7 . . ?
C22 C21' C20' 122.9(9) . . ?
C22 C21' H21' 118.6 . . ?
C20' C21' H21' 118.6 . . ?

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
C1 O1 C2 C3 -151.0(16) . . . . ?
O1 C2 C3 O2 72(3) . . . . ?
C1' O1' C2' C3' -124.6(18) . . . . ?
O1' C2' C3' O2 80.8(16) . . . . ?
O2 C4 C5 N1 -71.8(6) . . . . ?
N1 C6 C7 C8 179.5(5) . . . . ?
C11 C6 C7 C8 -1.0(8) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C7 C8 C9 C10 -1.8(10) . . . . ?
C8 C9 C10 C11 1.8(9) . . . . ?
C9 C10 C11 C6 -1.5(7) . . . . ?
C9 C10 C11 C12 178.1(5) . . . . ?
C7 C6 C11 C10 1.1(7) . . . . ?
N1 C6 C11 C10 -179.3(4) . . . . ?
C7 C6 C11 C12 -178.6(5) . . . . ?
N1 C6 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C16 -0.5(9) . . . . ?
C6 C11 C12 C16 179.2(5) . . . . ?
C10 C11 C12 C13 179.5(5) . . . . ?
C6 C11 C12 C13 -0.9(5) . . . . ?
C16 C12 C13 N1 -179.6(4) . . . . ?
C11 C12 C13 N1 0.5(5) . . . . ?
C16 C12 C13 C14 1.3(6) . . . . ?
C11 C12 C13 C14 -178.7(4) . . . . ?
N1 C13 C14 C15 -179.2(5) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C17 -1.3(8) . . . . ?
C13 C12 C16 C17 -1.0(6) . . . . ?
C11 C12 C16 C17 179.0(5) . . . . ?
C12 C16 C17 C15 -0.4(7) . . . . ?
C12 C16 C17 C18 179.0(5) . . . . ?
C14 C15 C17 C16 1.6(8) . . . . ?
C14 C15 C17 C18 -177.9(5) . . . . ?
C16 C17 C18 C19 5.9(10) . . . . ?
C15 C17 C18 C19 -174.7(7) . . . . ?
C17 C18 C19 C22 175.2(5) . . . . ?
C18 C19 C22 C21' 60.7(10) . . . . ?
C18 C19 C22 C23 -44.3(11) . . . . ?
C18 C19 C22 C21 132.0(8) . . . . ?
C18 C19 C22 C23' -120.0(8) . . . . ?
C24 C25 C26 C27 -38.0(8) . . . . ?
C20' C25 C26 C27 -142.9(7) . . . . ?
C20 C25 C26 C27 144.0(7) . . . . ?
C24' C25 C26 C27 33.0(8) . . . . ?
C24 C25 C26 C28 142.9(7) . . . . ?
C20' C25 C26 C28 38.0(8) . . . . ?
C20 C25 C26 C28 -35.1(8) . . . . ?
C24' C25 C26 C28 -146.1(7) . . . . ?
C28 C26 C27 C29 -0.9(6) . . . . ?
C25 C26 C27 C29 179.9(4) . . . . ?
C27 C26 C28 C35 1.1(6) . . . . ?
C25 C26 C28 C35 -179.8(4) . . . . ?
C26 C27 C29 N3 1.5(7) . . . . ?
C26 C27 C29 C30 -177.9(4) . . . . ?
N3 C29 C30 N2 177.1(4) . . . . ?
C27 C29 C30 N2 -3.4(6) . . . . ?
N3 C29 C30 C31 -1.8(6) . . . . ?
C27 C29 C30 C31 177.6(5) . . . . ?
N2 C30 C31 C32 1.1(8) . . . . ?
C29 C30 C31 C32 -180.0(5) . . . . ?
C30 C31 C32 C33 1.1(10) . . . . ?
C31 C32 C33 C34 -2.3(11) . . . . ?
C32 C33 C34 N2 1.5(11) . . . . ?
C26 C28 C35 N3 -1.8(7) . . . . ?
C26 C28 C35 C36 178.9(4) . . . . ?
N3 C35 C36 N4 -179.9(4) . . . . ?
C28 C35 C36 N4 -0.5(6) . . . . ?
N3 C35 C36 C37 1.3(7) . . . . ?
C28 C35 C36 C37 -179.4(5) . . . . ?
N4 C36 C37 C38 1.9(9) . . . . ?
C35 C36 C37 C38 -179.3(5) . . . . ?
C36 C37 C38 C39 -0.2(10) . . . . ?
C37 C38 C39 C40 -1.4(11) . . . . ?
C38 C39 C40 N4 1.5(10) . . . . ?
C14 C13 N1 C6 179.2(5) . . . . ?
C12 C13 N1 C6 0.1(5) . . . . ?
C14 C13 N1 C5 -3.9(7) . . . . ?
C12 C13 N1 C5 177.1(4) . . . . ?
C7 C6 N1 C13 178.8(5) . . . . ?
C11 C6 N1 C13 -0.7(5) . . . . ?
C7 C6 N1 C5 1.9(8) . . . . ?
C11 C6 N1 C5 -177.6(4) . . . . ?
C4 C5 N1 C13 -85.7(6) . . . . ?
C4 C5 N1 C6 90.8(6) . . . . ?
C31 C30 N2 C34 -2.0(8) . . . . ?
C29 C30 N2 C34 179.1(5) . . . . ?
C33 C34 N2 C30 0.6(10) . . . . ?
C27 C29 N3 C35 -2.1(6) . . . . ?
C30 C29 N3 C35 177.3(4) . . . . ?
C28 C35 N3 C29 2.2(6) . . . . ?
C36 C35 N3 C29 -178.4(4) . . . . ?
C39 C40 N4 C36 0.2(8) . . . . ?
C37 C36 N4 C40 -1.9(7) . . . . ?
C35 C36 N4 C40 179.2(4) . . . . ?
C5 C4 O2 C3' -179.8(9) . . . . ?
C5 C4 O2 C3 175.3(15) . . . . ?
C2' C3' O2 C4 166.8(9) . . . . ?
C2' C3' O2 C3 -23(4) . . . . ?
C2 C3 O2 C4 164.1(14) . . . . ?
C2 C3 O2 C3' 151(6) . . . . ?
C21' C22 C23 C24 58.3(11) . . . . ?
C21 C22 C23 C24 5.5(13) . . . . ?
C23' C22 C23 C24 -67.8(10) . . . . ?
C19 C22 C23 C24 -178.0(8) . . . . ?
C20' C25 C24 C23 -52.1(11) . . . . ?
C20 C25 C24 C23 1.0(14) . . . . ?
C24' C25 C24 C23 72.0(11) . . . . ?
C26 C25 C24 C23 -177.0(8) . . . . ?
C22 C23 C24 C25 -4.2(16) . . . . ?
C24 C25 C20 C21 0.5(13) . . . . ?
C20' C25 C20 C21 65.6(10) . . . . ?
C24' C25 C20 C21 -54.3(11) . . . . ?
C26 C25 C20 C21 178.5(8) . . . . ?
C25 C20 C21 C22 1.1(15) . . . . ?
C21' C22 C21 C20 -70.2(10) . . . . ?
C23 C22 C21 C20 -4.0(14) . . . . ?
C23' C22 C21 C20 54.6(11) . . . . ?
C19 C22 C21 C20 179.5(8) . . . . ?
C24 C25 C24' C23' -73.2(11) . . . . ?
C20' C25 C24' C23' -6.3(12) . . . . ?
C20 C25 C24' C23' 51.7(11) . . . . ?
C26 C25 C24' C23' 177.5(8) . . . . ?
C25 C24' C23' C22 6.3(14) . . . . ?
C21' C22 C23' C24' -4.6(12) . . . . ?
C23 C22 C23' C24' 61.9(10) . . . . ?
C21 C22 C23' C24' -58.8(10) . . . . ?
C19 C22 C23' C24' 176.2(8) . . . . ?
C24 C25 C20' C21' 57.5(10) . . . . ?
C20 C25 C20' C21' -70.3(10) . . . . ?
C24' C25 C20' C21' 4.7(12) . . . . ?
C26 C25 C20' C21' -179.2(8) . . . . ?
C23 C22 C21' C20' -52.0(11) . . . . ?
C21 C22 C21' C20' 72.4(11) . . . . ?
C23' C22 C21' C20' 3.1(13) . . . . ?
C19 C22 C21' C20' -177.7(8) . . . . ?
C25 C20' C21' C22 -3.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.051
