# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 1857313'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data n692a Compound 6
# Linda JW Shimon
# Kaiji Shen Ronny Neumann

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 Co F12 N4 O3 P2'
_chemical_formula_sum            'C34 H38 Co F12 N4 O3 P2'
_chemical_formula_weight         899.55

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'
Co Co 0.3494 0.9721 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   20.5794(15)
_cell_length_b                   11.4538(7)
_cell_length_c                   18.0531(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.791(9)
_cell_angle_gamma                90
_cell_volume                     3951.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10680
_cell_measurement_theta_min      3.4950
_cell_measurement_theta_max      25.9190

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_T_min  0.54283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45737
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.483
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6689
_reflns_number_gt                5290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1232P)²+10.1150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6689
_refine_ls_number_parameters     528
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CO1 Co 0.29306(3) 0.48968(6) 0.40364(4) 0.0489(3) Uani 1 1 d . . . . .
O1 O 0.33582(18) 0.5333(3) 0.5266(2) 0.0551(9) Uani 1 1 d D . . . .
H1A H 0.332(9) 0.580(2) 0.560(6) 0.30(9) Uiso 1 1 d D . . . .
H1B H 0.325(5) 0.4673(19) 0.538(3) 0.12(3) Uiso 1 1 d D . . . .
O2 O 0.2602(2) 0.4412(4) 0.2823(3) 0.0757(12) Uani 1 1 d D . . . .
H2C H 0.239(4) 0.377(3) 0.269(3) 0.091 Uiso 1 1 d D U . . .
H2B H 0.264(4) 0.464(5) 0.239(2) 0.091 Uiso 1 1 d D U . . .
N1 N 0.3813(2) 0.5684(4) 0.3918(3) 0.0532(10) Uani 1 1 d . . . . .
N2 N 0.2552(2) 0.6589(4) 0.3733(2) 0.0540(11) Uani 1 1 d . . . . .
N3 N 0.2005(2) 0.4376(4) 0.4153(2) 0.0513(10) Uani 1 1 d . . . . .
N4 N 0.3171(2) 0.3126(4) 0.4343(3) 0.0637(13) Uani 1 1 d . . . . .
C1 C 0.4435(3) 0.5255(6) 0.4011(4) 0.0718(18) Uani 1 1 d . . . . .
H1C H 0.452849 0.446062 0.416565 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4957(3) 0.5904(6) 0.3896(5) 0.086(2) Uani 1 1 d . . . . .
H2D H 0.539724 0.555690 0.397752 0.103 Uiso 1 1 calc R U . . .
C3 C 0.4839(4) 0.7025(6) 0.3670(5) 0.085(2) Uani 1 1 d . . . . .
H3 H 0.519346 0.746415 0.357734 0.103 Uiso 1 1 calc R U . . .
C4 C 0.4203(3) 0.7546(5) 0.3570(4) 0.0691(16) Uani 1 1 d . . . . .
C5 C 0.3691(3) 0.6830(5) 0.3703(3) 0.0557(13) Uani 1 1 d . . . . .
C6 C 0.4049(4) 0.8733(6) 0.3340(5) 0.092(2) Uani 1 1 d . . . . .
H6 H 0.438847 0.920898 0.324615 0.110 Uiso 1 1 calc R U . . .
C7 C 0.3424(5) 0.9178(6) 0.3257(5) 0.099(3) Uani 1 1 d . . . . .
H7 H 0.333067 0.997671 0.311531 0.119 Uiso 1 1 calc R U . . .
C8 C 0.2893(4) 0.8479(5) 0.3375(4) 0.0795(19) Uani 1 1 d . . . . .
C9 C 0.3029(3) 0.7311(4) 0.3607(3) 0.0574(13) Uani 1 1 d . . . . .
C10 C 0.2229(4) 0.8901(7) 0.3281(5) 0.096(2) Uani 1 1 d . . . . .
H10 H 0.211025 0.969260 0.313541 0.115 Uiso 1 1 calc R U . . .
C11 C 0.1762(4) 0.8186(6) 0.3397(4) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.130752 0.847654 0.331127 0.099 Uiso 1 1 calc R U . . .
C12 C 0.1923(3) 0.6994(5) 0.3645(3) 0.0620(15) Uani 1 1 d . . . . .
C13 C 0.1340(3) 0.6303(6) 0.3786(3) 0.0666(16) Uani 1 1 d . . . . .
C14 C 0.1442(3) 0.5018(6) 0.4051(3) 0.0646(16) Uani 1 1 d . . . . .
C15 C 0.0863(3) 0.4521(8) 0.4189(4) 0.0811(19) Uani 1 1 d . . . . .
H15 H 0.044971 0.496886 0.408690 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0897(4) 0.3418(8) 0.4463(4) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.051669 0.310966 0.457774 0.106 Uiso 1 1 calc R U . . .
C17 C 0.1493(4) 0.2715(6) 0.4581(4) 0.0724(17) Uani 1 1 d . . . . .
C18 C 0.2033(3) 0.3249(5) 0.4412(3) 0.0604(15) Uani 1 1 d . . . . .
C19 C 0.1564(4) 0.1559(7) 0.4862(4) 0.086(2) Uani 1 1 d . . . . .
H19 H 0.119682 0.121791 0.498792 0.103 Uiso 1 1 calc R U . . .
C20 C 0.2133(5) 0.0933(6) 0.4956(4) 0.084(2) Uani 1 1 d . . . . .
H20 H 0.216235 0.015146 0.514144 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2709(4) 0.1423(5) 0.4780(4) 0.0766(19) Uani 1 1 d . . . . .
C22 C 0.2651(3) 0.2598(5) 0.4510(3) 0.0605(14) Uani 1 1 d . . . . .
C23 C 0.3318(4) 0.0826(6) 0.4874(5) 0.093(2) Uani 1 1 d . . . . .
H23 H 0.337690 0.004477 0.506426 0.111 Uiso 1 1 calc R U . . .
C24 C 0.3836(4) 0.1356(6) 0.4696(6) 0.106(3) Uani 1 1 d . . . . .
H24 H 0.425357 0.094935 0.475201 0.128 Uiso 1 1 calc R U . . .
C25 C 0.3735(3) 0.2512(5) 0.4430(5) 0.086(2) Uani 1 1 d . . . . .
H25 H 0.409584 0.287606 0.430362 0.103 Uiso 1 1 calc R U . . .
C26 C 0.0683(3) 0.6305(7) 0.2993(4) 0.082(2) Uani 1 1 d . . . . .
H26A H 0.028586 0.594190 0.308982 0.098 Uiso 1 1 calc R U . . .
H26B H 0.055387 0.712203 0.282285 0.098 Uiso 1 1 calc R U . . .
C27 C 0.0811(4) 0.5639(7) 0.2315(4) 0.099(3) Uani 1 1 d . . . . .
C28 C 0.0094(5) 0.5451(11) 0.1582(5) 0.154(5) Uani 1 1 d . . . . .
H28A H -0.023397 0.502068 0.176801 0.185 Uiso 1 1 calc R U . . .
H28B H -0.011531 0.622247 0.138485 0.185 Uiso 1 1 calc R U . . .
C29 C 0.0173(5) 0.4850(8) 0.0968(7) 0.123(3) Uani 1 1 d . . . . .
H29A H 0.053507 0.522352 0.081949 0.184 Uiso 1 1 calc R U . . .
H29B H -0.027140 0.484991 0.050876 0.184 Uiso 1 1 calc R U . . .
H29C H 0.031052 0.404351 0.113536 0.184 Uiso 1 1 calc R U . . .
C30 C 0.1172(3) 0.6972(6) 0.4444(4) 0.0724(17) Uani 1 1 d . . . . .
H30A H 0.104200 0.778645 0.426631 0.087 Uiso 1 1 calc R U . . .
H30B H 0.076570 0.660103 0.451655 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1787(3) 0.6983(6) 0.5236(4) 0.0722(17) Uani 1 1 d . . . . .
H31A H 0.219230 0.734650 0.515528 0.087 Uiso 1 1 calc R U . A 1
H31B H 0.191561 0.616562 0.540581 0.087 Uiso 1 1 calc R U . A 1
C32 C 0.1655(16) 0.766(3) 0.5942(11) 0.074(4) Uani 0.686(14) 1 d . . P B 1
H32A H 0.146393 0.844590 0.575879 0.089 Uiso 0.686(14) 1 calc R U P B 1
H32B H 0.130895 0.722643 0.609835 0.089 Uiso 0.686(14) 1 calc R U P B 1
C33 C 0.2290(8) 0.7757(15) 0.6602(7) 0.131(5) Uani 0.686(14) 1 d . . P B 1
H33A H 0.248001 0.697622 0.677696 0.197 Uiso 0.686(14) 1 calc R U P B 1
H33B H 0.220669 0.815482 0.703941 0.197 Uiso 0.686(14) 1 calc R U P B 1
H33C H 0.262536 0.820816 0.644958 0.197 Uiso 0.686(14) 1 calc R U P B 1
C92 C 0.157(4) 0.757(8) 0.575(3) 0.074(4) Uani 0.314(14) 1 d . . P B 2
H92C H 0.138797 0.833168 0.550151 0.089 Uiso 0.314(14) 1 calc R U P B 2
H92D H 0.198673 0.772595 0.623322 0.089 Uiso 0.314(14) 1 calc R U P B 2
C93 C 0.1047(19) 0.704(3) 0.5990(17) 0.131(5) Uani 0.314(14) 1 d . . P B 2
H93D H 0.058345 0.716027 0.557454 0.197 Uiso 0.314(14) 1 calc R U P B 2
H93E H 0.106221 0.739604 0.648891 0.197 Uiso 0.314(14) 1 calc R U P B 2
H93F H 0.113902 0.619940 0.607108 0.197 Uiso 0.314(14) 1 calc R U P B 2
P1 P 0.44846(10) 0.69859(15) 0.11540(12) 0.0796(6) Uani 1 1 d . . . . .
F1 F 0.5286(3) 0.6893(6) 0.1655(4) 0.172(3) Uani 1 1 d . . . . .
F2 F 0.36781(19) 0.7082(4) 0.0612(3) 0.0965(13) Uani 1 1 d . . . . .
F3 F 0.4576(2) 0.5993(4) 0.0623(4) 0.135(2) Uani 1 1 d . . . . .
F4 F 0.4629(2) 0.7937(3) 0.0610(3) 0.0884(11) Uani 1 1 d . . . . .
F5 F 0.4399(4) 0.7975(6) 0.1686(4) 0.156(2) Uani 1 1 d . . . . .
F6 F 0.4288(5) 0.6036(8) 0.1658(6) 0.230(4) Uani 1 1 d . . . . .
P2 P 0.13271(9) 0.32447(15) 0.69359(10) 0.0671(5) Uani 1 1 d . . . . .
F7 F 0.1638(2) 0.4078(5) 0.6450(3) 0.1220(18) Uani 1 1 d . . . . .
F8 F 0.2054(2) 0.3314(4) 0.7669(2) 0.0890(12) Uani 1 1 d . . . . .
F9 F 0.1017(3) 0.2427(4) 0.7428(3) 0.1073(14) Uani 1 1 d . . . . .
F10 F 0.10481(19) 0.4334(3) 0.7246(3) 0.0898(12) Uani 1 1 d . . . . .
F11 F 0.1615(3) 0.2150(5) 0.6617(3) 0.1255(19) Uani 1 1 d . . . . .
F12 F 0.06180(19) 0.3157(5) 0.6191(2) 0.1031(15) Uani 1 1 d . . . . .
O3 O 0.2906(2) 0.4256(6) 0.6272(3) 0.1044(18) Uani 1 1 d . . . . .
H3A H 0.313426 0.488143 0.633836 0.157 Uiso 1 1 calc DR U . . .
C34 C 0.3322(5) 0.3406(9) 0.6724(6) 0.115(3) Uiso 1 1 d . . . . .
H34A H 0.377853 0.373765 0.704896 0.172 Uiso 1 1 calc R U . . .
H34B H 0.338626 0.279558 0.637683 0.172 Uiso 1 1 calc R U . . .
H34C H 0.310419 0.306887 0.707393 0.172 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CO1 N3 2.080(4) . ?
CO1 N2 2.085(4) . ?
CO1 N1 2.108(4) . ?
CO1 O2 2.113(4) . ?
CO1 N4 2.113(4) . ?
CO1 O1 2.121(4) . ?
O1 H1A 0.837(11) . ?
O1 H1B 0.837(10) . ?
O2 H2C 0.843(10) . ?
O2 H2B 0.859(10) . ?
N1 C1 1.322(7) . ?
N1 C5 1.365(6) . ?
N2 C12 1.328(7) . ?
N2 C9 1.365(7) . ?
N3 C14 1.325(7) . ?
N3 C18 1.366(7) . ?
N4 C25 1.316(8) . ?
N4 C22 1.357(7) . ?
C1 C2 1.384(9) . ?
C1 H1C 0.9500 . ?
C2 C3 1.342(9) . ?
C2 H2D 0.9500 . ?
C3 C4 1.388(9) . ?
C3 H3 0.9500 . ?
C4 C6 1.423(9) . ?
C4 C5 1.426(8) . ?
C5 C9 1.420(8) . ?
C6 C7 1.338(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.435(10) . ?
C7 H7 0.9500 . ?
C8 C10 1.398(10) . ?
C8 C9 1.399(8) . ?
C10 C11 1.336(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.438(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.535(9) . ?
C13 C14 1.537(9) . ?
C13 C30 1.556(8) . ?
C13 C26 1.563(7) . ?
C14 C15 1.425(9) . ?
C15 C16 1.349(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(8) . ?
C17 C19 1.406(10) . ?
C18 C22 1.427(9) . ?
C19 C20 1.329(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.450(10) . ?
C20 H20 0.9500 . ?
C21 C23 1.381(10) . ?
C21 C22 1.422(8) . ?
C23 C24 1.363(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(9) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.544(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.588(11) . ?
C28 C29 1.365(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.519(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C92 1.34(7) . ?
C31 C32 1.60(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32a C33 1.41(3) . ?
C32a H32A 0.9900 . ?
C32a H32B 0.9900 . ?
C33a H33A 0.9800 . ?
C33a H33B 0.9800 . ?
C33a H33C 0.9800 . ?
C92b C93 1.44(9) . ?
C92b H92C 0.9900 . ?
C92b H92D 0.9900 . ?
C93b H93D 0.9800 . ?
C93b H93E 0.9800 . ?
C93b H93F 0.9800 . ?
P1 F5 1.536(6) . ?
P1 F3 1.543(5) . ?
P1 F1 1.563(5) . ?
P1 F6 1.565(7) . ?
P1 F4 1.568(4) . ?
P1 F2 1.587(4) . ?
P2 F10 1.562(4) . ?
P2 F12 1.579(4) . ?
P2 F9 1.579(5) . ?
P2 F7 1.583(5) . ?
P2 F11 1.584(4) . ?
P2 F8 1.590(4) . ?
O3 C34 1.352(10) . ?
O3 H3A 0.8400 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
N3 CO1 N2 91.52(18) . . ?
N3 CO1 N1 171.36(17) . . ?
N2 CO1 N1 80.08(17) . . ?
N3 CO1 O2 94.37(18) . . ?
N2 CO1 O2 91.54(18) . . ?
N1 CO1 O2 87.91(19) . . ?
N3 CO1 N4 80.35(18) . . ?
N2 CO1 N4 171.84(18) . . ?
N1 CO1 N4 108.07(17) . . ?
O2 CO1 N4 88.5(2) . . ?
N3 CO1 O1 90.10(15) . . ?
N2 CO1 O1 91.48(16) . . ?
N1 CO1 O1 88.13(16) . . ?
O2 CO1 O1 174.54(17) . . ?
N4 CO1 O1 89.17(18) . . ?
CO1 O1 H1A 143(10) . . ?
CO1 O1 H1B 90(4) . . ?
H1A O1 H1B 107(3) . . ?
CO1 O2 H2C 117(4) . . ?
CO1 O2 H2B 140(4) . . ?
H2C O2 H2B 103(2) . . ?
C1 N1 C5 117.5(5) . . ?
C1 N1 CO1 131.1(4) . . ?
C5 N1 CO1 111.4(3) . . ?
C12 N2 C9 119.8(5) . . ?
C12 N2 CO1 127.5(4) . . ?
C9 N2 CO1 112.7(3) . . ?
C14 N3 C18 119.7(5) . . ?
C14 N3 CO1 127.7(4) . . ?
C18 N3 CO1 112.4(4) . . ?
C25 N4 C22 118.0(5) . . ?
C25 N4 CO1 130.9(4) . . ?
C22 N4 CO1 111.0(4) . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1C 118.3 . . ?
C2 C1 H1C 118.3 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2D 120.1 . . ?
C1 C2 H2D 120.1 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C6 123.1(6) . . ?
C3 C4 C5 116.9(5) . . ?
C6 C4 C5 120.0(6) . . ?
N1 C5 C9 118.4(5) . . ?
N1 C5 C4 122.1(5) . . ?
C9 C5 C4 119.5(5) . . ?
C7 C6 C4 119.9(7) . . ?
C7 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
C6 C7 C8 121.7(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C10 C8 C9 116.4(7) . . ?
C10 C8 C7 123.6(6) . . ?
C9 C8 C7 119.9(6) . . ?
N2 C9 C8 123.6(5) . . ?
N2 C9 C5 117.4(4) . . ?
C8 C9 C5 119.0(6) . . ?
C11 C10 C8 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C8 C10 H10 120.2 . . ?
C10 C11 C12 122.4(6) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
N2 C12 C11 118.1(6) . . ?
N2 C12 C13 125.9(5) . . ?
C11 C12 C13 116.0(5) . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 C30 106.3(5) . . ?
C14 C13 C30 106.2(5) . . ?
C12 C13 C26 108.1(5) . . ?
C14 C13 C26 105.0(5) . . ?
C30 C13 C26 109.7(5) . . ?
N3 C14 C15 119.9(6) . . ?
N3 C14 C13 125.9(5) . . ?
C15 C14 C13 114.2(6) . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.9(7) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C19 120.4(7) . . ?
C18 C17 C16 115.6(6) . . ?
C19 C17 C16 124.0(7) . . ?
N3 C18 C17 123.5(6) . . ?
N3 C18 C22 117.3(5) . . ?
C17 C18 C22 119.2(6) . . ?
C20 C19 C17 121.5(7) . . ?
C20 C19 H19 119.2 . . ?
C17 C19 H19 119.2 . . ?
C19 C20 C21 121.1(7) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C23 C21 C22 117.9(6) . . ?
C23 C21 C20 124.1(6) . . ?
C22 C21 C20 118.0(7) . . ?
N4 C22 C21 121.6(6) . . ?
N4 C22 C18 118.7(5) . . ?
C21 C22 C18 119.7(6) . . ?
C24 C23 C21 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C21 C23 H23 119.9 . . ?
C23 C24 C25 118.3(7) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N4 C25 C24 123.9(7) . . ?
N4 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C27 C26 C13 112.5(5) . . ?
C27 C26 H26A 109.1 . . ?
C13 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C13 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 110.4(6) . . ?
C29 C28 C27 113.1(8) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C13 112.3(5) . . ?
C31 C30 H30A 109.1 . . ?
C13 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C13 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C92b C31 C30 106(3) . . ?
C30 C31 C32 115.2(11) . . ?
C30 C31 H31A 108.5 . . ?
C32a C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32a C31 H31B 108.5 . . ?
H31Aa C31 H31B 107.5 . . ?
C33a C32a C31 109(2) . . ?
C33a C32a H32A 109.8 . . ?
C31 C32a H32A 109.8 . . ?
C33a C32a H32B 109.8 . . ?
C31 C32a H32B 109.8 . . ?
H32Aa C32a H32B 108.2 . . ?
C32a C33a H33A 109.5 . . ?
C32a C33a H33B 109.5 . . ?
H33Aa C33a H33B 109.5 . . ?
C32a C33a H33C 109.5 . . ?
H33Aa C33a H33C 109.5 . . ?
H33Ba C33a H33C 109.5 . . ?
C31 C92b C93 118(6) . . ?
C31 C92b H92C 107.7 . . ?
C93b C92b H92C 107.7 . . ?
C31 C92b H92D 107.7 . . ?
C93b C92b H92D 107.7 . . ?
H92Cb C92b H92D 107.1 . . ?
C92b C93b H93D 109.5 . . ?
C92b C93b H93E 109.5 . . ?
H93Db C93b H93E 109.5 . . ?
C92b C93b H93F 109.5 . . ?
H93Db C93b H93F 109.5 . . ?
H93Eb C93b H93F 109.5 . . ?
F5 P1 F3 179.6(4) . . ?
F5 P1 F1 91.7(4) . . ?
F3 P1 F1 87.9(3) . . ?
F5 P1 F6 92.0(5) . . ?
F3 P1 F6 88.0(5) . . ?
F1 P1 F6 93.5(5) . . ?
F5 P1 F4 88.4(3) . . ?
F3 P1 F4 91.6(3) . . ?
F1 P1 F4 90.3(4) . . ?
F6 P1 F4 176.2(4) . . ?
F5 P1 F2 89.9(3) . . ?
F3 P1 F2 90.5(3) . . ?
F1 P1 F2 177.5(4) . . ?
F6 P1 F2 88.3(4) . . ?
F4 P1 F2 87.9(2) . . ?
F10 P2 F12 90.6(2) . . ?
F10 P2 F9 89.6(3) . . ?
F12 P2 F9 90.2(3) . . ?
F10 P2 F7 89.7(3) . . ?
F12 P2 F7 90.1(3) . . ?
F9 P2 F7 179.3(3) . . ?
F10 P2 F11 179.3(3) . . ?
F12 P2 F11 89.6(3) . . ?
F9 P2 F11 91.0(3) . . ?
F7 P2 F11 89.6(3) . . ?
F10 P2 F8 91.1(2) . . ?
F12 P2 F8 178.1(2) . . ?
F9 P2 F8 90.8(3) . . ?
F7 P2 F8 89.0(3) . . ?
F11 P2 F8 88.8(2) . . ?
C34 O3 H3A 109.5 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C5 N1 C1 C2 -0.6(10) . . . . ?
CO1 N1 C1 C2 179.0(6) . . . . ?
N1 C1 C2 C3 -0.7(13) . . . . ?
C1 C2 C3 C4 1.7(13) . . . . ?
C2 C3 C4 C6 179.3(8) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C1 N1 C5 C9 -179.4(6) . . . . ?
CO1 N1 C5 C9 0.9(6) . . . . ?
C1 N1 C5 C4 1.0(9) . . . . ?
CO1 N1 C5 C4 -178.7(5) . . . . ?
C3 C4 C5 N1 -0.1(10) . . . . ?
C6 C4 C5 N1 179.4(6) . . . . ?
C3 C4 C5 C9 -179.7(6) . . . . ?
C6 C4 C5 C9 -0.2(10) . . . . ?
C3 C4 C6 C7 -179.9(8) . . . . ?
C5 C4 C6 C7 0.7(12) . . . . ?
C4 C6 C7 C8 -1.5(14) . . . . ?
C6 C7 C8 C10 -178.8(9) . . . . ?
C6 C7 C8 C9 1.9(13) . . . . ?
C12 N2 C9 C8 -0.9(9) . . . . ?
CO1 N2 C9 C8 178.2(5) . . . . ?
C12 N2 C9 C5 -179.5(5) . . . . ?
CO1 N2 C9 C5 -0.4(6) . . . . ?
C10 C8 C9 N2 0.7(10) . . . . ?
C7 C8 C9 N2 180.0(7) . . . . ?
C10 C8 C9 C5 179.2(7) . . . . ?
C7 C8 C9 C5 -1.4(10) . . . . ?
N1 C5 C9 N2 -0.3(8) . . . . ?
C4 C5 C9 N2 179.3(5) . . . . ?
N1 C5 C9 C8 -179.0(6) . . . . ?
C4 C5 C9 C8 0.7(9) . . . . ?
C9 C8 C10 C11 -1.3(12) . . . . ?
C7 C8 C10 C11 179.4(8) . . . . ?
C8 C10 C11 C12 2.3(13) . . . . ?
C9 N2 C12 C11 1.7(8) . . . . ?
CO1 N2 C12 C11 -177.2(4) . . . . ?
C9 N2 C12 C13 -178.3(5) . . . . ?
CO1 N2 C12 C13 2.8(8) . . . . ?
C10 C11 C12 N2 -2.5(10) . . . . ?
C10 C11 C12 C13 177.5(7) . . . . ?
N2 C12 C13 C14 -0.2(9) . . . . ?
C11 C12 C13 C14 179.8(5) . . . . ?
N2 C12 C13 C30 121.0(6) . . . . ?
C11 C12 C13 C30 -59.0(7) . . . . ?
N2 C12 C13 C26 -121.4(6) . . . . ?
C11 C12 C13 C26 58.6(7) . . . . ?
C18 N3 C14 C15 -1.9(8) . . . . ?
CO1 N3 C14 C15 -177.4(4) . . . . ?
C18 N3 C14 C13 178.2(5) . . . . ?
CO1 N3 C14 C13 2.7(8) . . . . ?
C12 C13 C14 N3 -2.7(8) . . . . ?
C30 C13 C14 N3 -124.0(6) . . . . ?
C26 C13 C14 N3 119.9(6) . . . . ?
C12 C13 C14 C15 177.4(5) . . . . ?
C30 C13 C14 C15 56.1(6) . . . . ?
C26 C13 C14 C15 -60.0(7) . . . . ?
N3 C14 C15 C16 3.5(9) . . . . ?
C13 C14 C15 C16 -176.6(6) . . . . ?
C14 C15 C16 C17 -3.1(10) . . . . ?
C15 C16 C17 C18 1.3(9) . . . . ?
C15 C16 C17 C19 -179.8(6) . . . . ?
C14 N3 C18 C17 0.1(8) . . . . ?
CO1 N3 C18 C17 176.2(4) . . . . ?
C14 N3 C18 C22 179.9(5) . . . . ?
CO1 N3 C18 C22 -4.0(6) . . . . ?
C19 C17 C18 N3 -178.7(5) . . . . ?
C16 C17 C18 N3 0.3(8) . . . . ?
C19 C17 C18 C22 1.5(8) . . . . ?
C16 C17 C18 C22 -179.5(5) . . . . ?
C18 C17 C19 C20 -1.7(10) . . . . ?
C16 C17 C19 C20 179.4(7) . . . . ?
C17 C19 C20 C21 0.7(11) . . . . ?
C19 C20 C21 C23 179.0(7) . . . . ?
C19 C20 C21 C22 0.6(10) . . . . ?
C25 N4 C22 C21 0.8(9) . . . . ?
CO1 N4 C22 C21 -176.1(4) . . . . ?
C25 N4 C22 C18 -179.5(6) . . . . ?
CO1 N4 C22 C18 3.7(6) . . . . ?
C23 C21 C22 N4 0.5(9) . . . . ?
C20 C21 C22 N4 179.0(5) . . . . ?
C23 C21 C22 C18 -179.3(6) . . . . ?
C20 C21 C22 C18 -0.8(8) . . . . ?
N3 C18 C22 N4 0.1(7) . . . . ?
C17 C18 C22 N4 180.0(5) . . . . ?
N3 C18 C22 C21 179.9(5) . . . . ?
C17 C18 C22 C21 -0.3(8) . . . . ?
C22 C21 C23 C24 -1.3(11) . . . . ?
C20 C21 C23 C24 -179.8(7) . . . . ?
C21 C23 C24 C25 0.9(13) . . . . ?
C22 N4 C25 C24 -1.2(12) . . . . ?
CO1 N4 C25 C24 175.0(6) . . . . ?
C23 C24 C25 N4 0.3(14) . . . . ?
C12 C13 C26 C27 65.3(8) . . . . ?
C14 C13 C26 C27 -65.6(8) . . . . ?
C30 C13 C26 C27 -179.2(7) . . . . ?
C13 C26 C27 C28 168.9(8) . . . . ?
C26 C27 C28 C29 -179.1(10) . . . . ?
C12 C13 C30 C31 -64.4(7) . . . . ?
C14 C13 C30 C31 66.1(7) . . . . ?
C26 C13 C30 C31 179.0(6) . . . . ?
C13 C30 C31 C92b -179(4) . . . . ?
C13 C30 C31 C32a 179.9(17) . . . . ?
C30 C31 C32a C33a -171.2(17) . . . . ?
C30 C31 C92b C93b 69(6) . . . . ?

_refine_diff_density_max         1.142
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 1857314'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data n721 Compound 10
# structure Linda JW Shimon
# Kaiji Shen Ronny Neumann

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H46 Co2 N8 O2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C62 H52 Co2 F12 N10 O2 P2'
_chemical_formula_weight         1376.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4342(2)
_cell_length_b                   12.4800(3)
_cell_length_c                   12.6695(2)
_cell_angle_alpha                102.318(2)
_cell_angle_beta                 97.292(2)
_cell_angle_gamma                92.148(2)
_cell_volume                     1442.35(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10629
_cell_measurement_theta_min      4.5520
_cell_measurement_theta_max      79.2040

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.857
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_T_min  0.70489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24449
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.522
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5864
_reflns_number_gt                5247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+0.7214P] 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         5864
_refine_ls_number_parameters     408
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1526
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_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
CO01 Co 0.58101(4) 0.46595(3) 0.39968(3) 0.02439(14) Uani 1 1 d . . . . .
O1 O 0.47096(19) 0.38937(15) 0.49979(15) 0.0260(4) Uani 1 1 d . . . . .
N004 N 0.7283(2) 0.36991(18) 0.45826(18) 0.0245(4) Uani 1 1 d . . . . .
N005 N 0.7848(2) 0.52300(19) 0.35064(18) 0.0264(5) Uani 1 1 d . . . . .
N006 N 0.5416(2) 0.45852(19) 0.70589(18) 0.0252(5) Uani 1 1 d . . . . .
N008 N 0.4537(3) 0.6605(2) 0.7617(2) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.8141(3) 0.6020(2) 0.3002(2) 0.0308(6) Uani 1 1 d . . . . .
H1 H 0.743289 0.652375 0.289934 0.037 Uiso 1 1 calc R U . . .
C2 C 0.9459(3) 0.6149(3) 0.2610(2) 0.0350(6) Uani 1 1 d . . . . .
H2 H 0.962791 0.672243 0.224469 0.042 Uiso 1 1 calc R U . . .
C3 C 1.0492(3) 0.5431(3) 0.2765(2) 0.0349(6) Uani 1 1 d . . . . .
H3 H 1.137822 0.549634 0.249457 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0239(3) 0.4603(3) 0.3321(2) 0.0308(6) Uani 1 1 d . . . . .
C5 C 0.8890(3) 0.4535(2) 0.3673(2) 0.0257(5) Uani 1 1 d . . . . .
C6 C 1.1258(3) 0.3820(3) 0.3540(2) 0.0351(6) Uani 1 1 d . . . . .
H6 H 1.217954 0.386910 0.332071 0.042 Uiso 1 1 calc R U . . .
C7 C 1.0930(3) 0.3016(3) 0.4053(2) 0.0357(7) Uani 1 1 d . . . . .
H7 H 1.162009 0.250437 0.417369 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9565(3) 0.2922(2) 0.4417(2) 0.0289(6) Uani 1 1 d . . . . .
C9 C 0.8580(3) 0.3700(2) 0.4239(2) 0.0251(5) Uani 1 1 d . . . . .
C10 C 0.9121(3) 0.2109(2) 0.4940(2) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.974086 0.155305 0.506595 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7788(3) 0.2118(2) 0.5271(2) 0.0302(6) Uani 1 1 d . . . . .
H11 H 0.748292 0.156321 0.561808 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6877(3) 0.2944(2) 0.5096(2) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.5397(3) 0.3118(2) 0.5480(2) 0.0269(5) Uani 1 1 d . . . . .
C14 C 0.5714(3) 0.3552(2) 0.6723(2) 0.0269(5) Uani 1 1 d . . . . .
C15 C 0.6339(3) 0.2960(3) 0.7472(3) 0.0333(6) Uani 1 1 d . . . . .
H15 H 0.649102 0.220281 0.723675 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6725(3) 0.3484(3) 0.8544(3) 0.0343(6) Uani 1 1 d . . . . .
H16 H 0.716492 0.309141 0.904871 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6473(3) 0.4603(3) 0.8901(2) 0.0311(6) Uani 1 1 d . . . . .
C18 C 0.5751(3) 0.5107(2) 0.8116(2) 0.0280(6) Uani 1 1 d . . . . .
C19 C 0.6880(3) 0.5244(3) 0.9986(2) 0.0357(6) Uani 1 1 d . . . . .
H19 H 0.740333 0.492450 1.051850 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6528(3) 0.6302(3) 1.0262(2) 0.0357(6) Uani 1 1 d . . . . .
H20 H 0.683049 0.671662 1.098214 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5704(3) 0.6810(3) 0.9488(2) 0.0326(6) Uani 1 1 d . . . . .
C22 C 0.5327(3) 0.6213(2) 0.8410(2) 0.0274(5) Uani 1 1 d . . . . .
C23 C 0.5233(4) 0.7880(3) 0.9751(3) 0.0384(7) Uani 1 1 d . . . . .
H23 H 0.548044 0.832548 1.046398 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4413(4) 0.8265(3) 0.8962(3) 0.0415(7) Uani 1 1 d . . . . .
H24 H 0.406483 0.897821 0.912699 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4085(3) 0.7603(3) 0.7903(3) 0.0380(7) Uani 1 1 d . . . . .
H25 H 0.351045 0.788632 0.736750 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4515(3) 0.2045(2) 0.5250(3) 0.0350(7) Uani 1 1 d . U . . .
H26A H 0.359120 0.217217 0.553378 0.042 Uiso 1 1 calc R U . . .
H26B H 0.502437 0.153419 0.564144 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4223(4) 0.1510(3) 0.4027(4) 0.0524(9) Uani 1 1 d . U . . .
H27A H 0.381293 0.206311 0.364242 0.063 Uiso 1 1 calc R U . . .
H27B H 0.515593 0.134228 0.377220 0.063 Uiso 1 1 calc R U . . .
C28 C 0.3235(5) 0.0464(4) 0.3665(4) 0.0655(12) Uani 1 1 d . U . . .
H28A H 0.228275 0.063141 0.388264 0.079 Uiso 1 1 calc R U . . .
H28B H 0.361966 -0.008884 0.406165 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3037(6) -0.0056(4) 0.2417(5) 0.0801(15) Uani 1 1 d . . . . .
H29A H 0.266652 0.048411 0.201138 0.120 Uiso 1 1 calc R U . . .
H29B H 0.235886 -0.070280 0.225609 0.120 Uiso 1 1 calc R U . . .
H29C H 0.396227 -0.027662 0.219812 0.120 Uiso 1 1 calc R U . . .
P1 P 0.82365(10) -0.05504(7) 0.25428(7) 0.0445(2) Uani 1 1 d . . . . .
F1 F 0.9433(4) -0.1338(3) 0.2114(4) 0.1023(11) Uani 1 1 d . . . . .
F2 F 0.7127(3) -0.1587(2) 0.2368(2) 0.0713(7) Uani 1 1 d . . . . .
F3 F 0.8689(4) -0.0639(3) 0.3756(2) 0.0871(9) Uani 1 1 d . . . . .
F4 F 0.7058(3) 0.0242(2) 0.2907(2) 0.0699(7) Uani 1 1 d . . . . .
F5 F 0.9352(3) 0.0472(2) 0.2710(2) 0.0697(7) Uani 1 1 d . . . . .
F6 F 0.7778(3) -0.0458(2) 0.1293(2) 0.0731(7) Uani 1 1 d . . . . .
N015 N 0.8725(6) 0.3169(4) 0.0898(4) 0.0877(14) Uani 1 1 d . . . . .
C30 C 0.9520(6) 0.2515(4) 0.0840(4) 0.0687(12) Uani 1 1 d . . . . .
C31 C 1.0524(8) 0.1669(6) 0.0819(6) 0.099(2) Uani 1 1 d . . . . .
H31A H 1.149186 0.200798 0.108984 0.148 Uiso 1 1 calc R U . . .
H31B H 1.049522 0.124684 0.006828 0.148 Uiso 1 1 calc R U . . .
H31C H 1.026664 0.117702 0.128261 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CO01 N004 2.040(2) . ?
CO01 N006 2.060(2) 2_666 ?
CO01 O1 2.0896(19) 2_666 ?
CO01 O1 2.0922(19) . ?
CO01 N005 2.231(2) . ?
CO01 N008 2.279(2) 2_666 ?
O1 C13 1.388(3) . ?
O1 CO01 2.0896(19) 2_666 ?
N004 C12 1.325(4) . ?
N004 C9 1.349(3) . ?
N005 C1 1.323(4) . ?
N005 C5 1.361(3) . ?
N006 C14 1.321(4) . ?
N006 C18 1.350(4) . ?
N006 CO01 2.060(2) 2_666 ?
N008 C25 1.323(4) . ?
N008 C22 1.360(4) . ?
N008 CO01 2.279(2) 2_666 ?
C1 C2 1.413(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(4) . ?
C4 C6 1.440(4) . ?
C5 C9 1.426(4) . ?
C6 C7 1.352(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.431(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(4) . ?
C8 C10 1.404(4) . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.544(4) . ?
C13 C26 1.503(4) . ?
C13 C14 1.538(4) . ?
C14 C15 1.410(4) . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(4) . ?
C17 C19 1.432(4) . ?
C18 C22 1.437(4) . ?
C19 C20 1.357(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.442(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(4) . ?
C21 C23 1.408(4) . ?
C23 C24 1.366(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.536(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.561(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
P1 F4 1.563(2) . ?
P1 F3 1.570(3) . ?
P1 F5 1.583(3) . ?
P1 F2 1.592(3) . ?
P1 F1 1.596(3) . ?
P1 F6 1.617(3) . ?
N015 C30 1.126(6) . ?
C30 C31 1.443(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
N004 CO01 N006 161.19(9) . 2_666 ?
N004 CO01 O1 120.37(8) . 2_666 ?
N006 CO01 O1 76.24(8) 2_666 2_666 ?
N004 CO01 O1 76.50(8) . . ?
N006 CO01 O1 116.44(8) 2_666 . ?
O1 CO01 O1 83.84(8) 2_666 . ?
N004 CO01 N005 76.48(9) . . ?
N006 CO01 N005 92.45(9) 2_666 . ?
O1 CO01 N005 100.74(8) 2_666 . ?
O1 CO01 N005 150.89(8) . . ?
N004 CO01 N008 88.70(9) . 2_666 ?
N006 CO01 N008 75.52(9) 2_666 2_666 ?
O1 CO01 N008 150.83(8) 2_666 2_666 ?
O1 CO01 N008 102.40(8) . 2_666 ?
N005 CO01 N008 87.60(9) . 2_666 ?
C13 O1 CO01 118.59(16) . 2_666 ?
C13 O1 CO01 118.23(15) . . ?
CO01 O1 CO01 96.16(8) 2_666 . ?
C12 N004 C9 121.0(2) . . ?
C12 N004 CO01 119.91(17) . . ?
C9 N004 CO01 117.72(18) . . ?
C1 N005 C5 117.7(2) . . ?
C1 N005 CO01 131.53(19) . . ?
C5 N005 CO01 110.37(18) . . ?
C14 N006 C18 120.9(2) . . ?
C14 N006 CO01 119.32(18) . 2_666 ?
C18 N006 CO01 119.27(18) . 2_666 ?
C25 N008 C22 116.9(3) . . ?
C25 N008 CO01 131.7(2) . 2_666 ?
C22 N008 CO01 111.34(18) . 2_666 ?
N005 C1 C2 123.0(3) . . ?
N005 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C6 124.3(3) . . ?
C5 C4 C6 118.6(3) . . ?
N005 C5 C4 123.5(3) . . ?
N005 C5 C9 117.4(2) . . ?
C4 C5 C9 119.1(2) . . ?
C7 C6 C4 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C4 C6 H6 119.3 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C10 116.7(3) . . ?
C9 C8 C7 117.9(3) . . ?
C10 C8 C7 125.4(3) . . ?
N004 C9 C8 122.2(3) . . ?
N004 C9 C5 116.2(2) . . ?
C8 C9 C5 121.6(2) . . ?
C11 C10 C8 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C8 C10 H10 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N004 C12 C11 120.0(2) . . ?
N004 C12 C13 113.2(2) . . ?
C11 C12 C13 126.8(2) . . ?
O1 C13 C26 112.1(2) . . ?
O1 C13 C14 110.0(2) . . ?
C26 C13 C14 108.7(2) . . ?
O1 C13 C12 110.1(2) . . ?
C26 C13 C12 110.6(2) . . ?
C14 C13 C12 105.2(2) . . ?
N006 C14 C15 120.4(3) . . ?
N006 C14 C13 114.2(2) . . ?
C15 C14 C13 125.3(3) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 116.2(3) . . ?
C18 C17 C19 118.5(3) . . ?
C16 C17 C19 125.3(3) . . ?
N006 C18 C17 122.3(3) . . ?
N006 C18 C22 116.6(2) . . ?
C17 C18 C22 121.1(3) . . ?
C20 C19 C17 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C23 117.3(3) . . ?
C22 C21 C20 119.0(3) . . ?
C23 C21 C20 123.7(3) . . ?
N008 C22 C21 124.0(3) . . ?
N008 C22 C18 117.0(2) . . ?
C21 C22 C18 119.0(3) . . ?
C24 C23 C21 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C21 C23 H23 120.6 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N008 C25 C24 123.3(3) . . ?
N008 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C13 C26 C27 112.5(3) . . ?
C13 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C13 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 118.2(4) . . ?
C28 C27 H27A 107.8 . . ?
C26 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
C26 C27 H27B 107.8 . . ?
H27A C27 H27B 107.1 . . ?
C27 C28 C29 115.2(4) . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F4 P1 F3 90.42(17) . . ?
F4 P1 F5 89.97(15) . . ?
F3 P1 F5 90.28(17) . . ?
F4 P1 F2 90.65(16) . . ?
F3 P1 F2 89.87(16) . . ?
F5 P1 F2 179.35(16) . . ?
F4 P1 F1 177.05(19) . . ?
F3 P1 F1 92.4(2) . . ?
F5 P1 F1 89.13(18) . . ?
F2 P1 F1 90.24(18) . . ?
F4 P1 F6 89.76(16) . . ?
F3 P1 F6 179.74(19) . . ?
F5 P1 F6 89.52(15) . . ?
F2 P1 F6 90.33(15) . . ?
F1 P1 F6 87.43(19) . . ?
N015 C30 C31 177.2(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C5 N005 C1 C2 1.8(4) . . . . ?
CO01 N005 C1 C2 -169.8(2) . . . . ?
N005 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C2 C3 C4 C6 -179.0(3) . . . . ?
C1 N005 C5 C4 -1.2(4) . . . . ?
CO01 N005 C5 C4 172.1(2) . . . . ?
C1 N005 C5 C9 178.6(2) . . . . ?
CO01 N005 C5 C9 -8.1(3) . . . . ?
C3 C4 C5 N005 -0.5(4) . . . . ?
C6 C4 C5 N005 -179.9(3) . . . . ?
C3 C4 C5 C9 179.7(2) . . . . ?
C6 C4 C5 C9 0.4(4) . . . . ?
C3 C4 C6 C7 -177.9(3) . . . . ?
C5 C4 C6 C7 1.4(4) . . . . ?
C4 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C10 179.0(3) . . . . ?
C12 N004 C9 C8 -0.8(4) . . . . ?
CO01 N004 C9 C8 -167.3(2) . . . . ?
C12 N004 C9 C5 178.5(2) . . . . ?
CO01 N004 C9 C5 12.0(3) . . . . ?
C10 C8 C9 N004 2.1(4) . . . . ?
C7 C8 C9 N004 -177.9(2) . . . . ?
C10 C8 C9 C5 -177.2(2) . . . . ?
C7 C8 C9 C5 2.8(4) . . . . ?
N005 C5 C9 N004 -1.6(4) . . . . ?
C4 C5 C9 N004 178.2(2) . . . . ?
N005 C5 C9 C8 177.7(2) . . . . ?
C4 C5 C9 C8 -2.5(4) . . . . ?
C9 C8 C10 C11 -1.3(4) . . . . ?
C7 C8 C10 C11 178.7(3) . . . . ?
C8 C10 C11 C12 -0.7(4) . . . . ?
C9 N004 C12 C11 -1.3(4) . . . . ?
CO01 N004 C12 C11 164.9(2) . . . . ?
C9 N004 C12 C13 176.8(2) . . . . ?
CO01 N004 C12 C13 -17.0(3) . . . . ?
C10 C11 C12 N004 2.0(4) . . . . ?
C10 C11 C12 C13 -175.8(3) . . . . ?
CO01 O1 C13 C26 117.8(2) 2_666 . . . ?
CO01 O1 C13 C26 -126.6(2) . . . . ?
CO01 O1 C13 C14 -3.2(3) 2_666 . . . ?
CO01 O1 C13 C14 112.4(2) . . . . ?
CO01 O1 C13 C12 -118.64(19) 2_666 . . . ?
CO01 O1 C13 C12 -3.1(3) . . . . ?
N004 C12 C13 O1 12.4(3) . . . . ?
C11 C12 C13 O1 -169.7(3) . . . . ?
N004 C12 C13 C26 136.8(3) . . . . ?
C11 C12 C13 C26 -45.3(4) . . . . ?
N004 C12 C13 C14 -106.1(2) . . . . ?
C11 C12 C13 C14 71.8(3) . . . . ?
C18 N006 C14 C15 2.5(4) . . . . ?
CO01 N006 C14 C15 -169.3(2) 2_666 . . . ?
C18 N006 C14 C13 -174.4(2) . . . . ?
CO01 N006 C14 C13 13.9(3) 2_666 . . . ?
O1 C13 C14 N006 -6.6(3) . . . . ?
C26 C13 C14 N006 -129.6(2) . . . . ?
C12 C13 C14 N006 111.9(2) . . . . ?
O1 C13 C14 C15 176.7(2) . . . . ?
C26 C13 C14 C15 53.7(3) . . . . ?
C12 C13 C14 C15 -64.8(3) . . . . ?
N006 C14 C15 C16 -4.4(4) . . . . ?
C13 C14 C15 C16 172.1(3) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 3.3(4) . . . . ?
C15 C16 C17 C19 -177.4(3) . . . . ?
C14 N006 C18 C17 2.5(4) . . . . ?
CO01 N006 C18 C17 174.2(2) 2_666 . . . ?
C14 N006 C18 C22 -177.4(2) . . . . ?
CO01 N006 C18 C22 -5.6(3) 2_666 . . . ?
C16 C17 C18 N006 -5.3(4) . . . . ?
C19 C17 C18 N006 175.4(3) . . . . ?
C16 C17 C18 C22 174.5(3) . . . . ?
C19 C17 C18 C22 -4.8(4) . . . . ?
C18 C17 C19 C20 2.5(4) . . . . ?
C16 C17 C19 C20 -176.8(3) . . . . ?
C17 C19 C20 C21 1.6(5) . . . . ?
C19 C20 C21 C22 -3.4(5) . . . . ?
C19 C20 C21 C23 175.8(3) . . . . ?
C25 N008 C22 C21 -1.4(4) . . . . ?
CO01 N008 C22 C21 -179.7(2) 2_666 . . . ?
C25 N008 C22 C18 176.6(3) . . . . ?
CO01 N008 C22 C18 -1.7(3) 2_666 . . . ?
C23 C21 C22 N008 -0.2(4) . . . . ?
C20 C21 C22 N008 179.1(3) . . . . ?
C23 C21 C22 C18 -178.2(3) . . . . ?
C20 C21 C22 C18 1.1(4) . . . . ?
N006 C18 C22 N008 4.7(4) . . . . ?
C17 C18 C22 N008 -175.1(2) . . . . ?
N006 C18 C22 C21 -177.2(2) . . . . ?
C17 C18 C22 C21 3.0(4) . . . . ?
C22 C21 C23 C24 1.7(5) . . . . ?
C20 C21 C23 C24 -177.6(3) . . . . ?
C21 C23 C24 C25 -1.5(5) . . . . ?
C22 N008 C25 C24 1.6(5) . . . . ?
CO01 N008 C25 C24 179.6(3) 2_666 . . . ?
C23 C24 C25 N008 -0.2(6) . . . . ?
O1 C13 C26 C27 61.8(3) . . . . ?
C14 C13 C26 C27 -176.4(2) . . . . ?
C12 C13 C26 C27 -61.4(3) . . . . ?
C13 C26 C27 C28 -174.9(3) . . . . ?
C26 C27 C28 C29 -177.7(3) . . . . ?

_refine_diff_density_max         0.930
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_L4ZnCl
_database_code_depnum_ccdc_archive 'CCDC 1889966'
loop_
_audit_author_name
_audit_author_address
'Yael Diskin Posner'
;Weizmann Institute of Science
Israel
;
_audit_update_record             
;
2019-01-10 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# Data collected solved and refined by Yael Diskin-Posner
# start Validation Reply Form
_vrf_PLAT097_L4ZnCl              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.43 eA-3  
RESPONSE: The data were collected a few times from different crystals. This
large positive residual density appears also in other data sets.
;
_vrf_PLAT971_L4ZnCl              
;
PROBLEM: Check Calcd Residual Density  0.97A From     Zn1       3.31 eA-3  
RESPONSE: The residual density source is probably from a different conformation
of the main Zn complex, however, attempts to model an alternative conformation
failed.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H32 Cl N4 Zn, P F6, C2 H3 N'
_chemical_formula_sum            'C35 H35 Cl F6 N5 P Zn'
_chemical_formula_weight         771.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0269(2)
_cell_length_b                   14.0229(4)
_cell_length_c                   15.4725(3)
_cell_angle_alpha                114.122(2)
_cell_angle_beta                 92.3850(10)
_cell_angle_gamma                105.600(2)
_cell_volume                     1695.92(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25285
_cell_measurement_theta_min      11.16
_cell_measurement_theta_max      133.186

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    2.763
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25285
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.580
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_full        66.593
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5892
_reflns_number_gt                5391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5892
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2620
_refine_ls_wR_factor_gt          0.2575
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45374(5) 0.31596(4) 0.69661(3) 0.0180(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21132(9) 0.21860(7) 0.69702(6) 0.0228(3) Uani 1 1 d . . . . .
N1 N 0.3952(3) 0.3442(3) 0.5763(2) 0.0215(6) Uani 1 1 d . . . . .
N2 N 0.5957(3) 0.2415(2) 0.6006(2) 0.0195(6) Uani 1 1 d . . . . .
N3 N 0.6351(3) 0.3300(2) 0.8032(2) 0.0183(6) Uani 1 1 d . . . . .
N4 N 0.4918(3) 0.4766(2) 0.8055(2) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.2798(4) 0.3801(3) 0.5587(3) 0.0230(8) Uani 1 1 d . . . . .
H1 H 0.2090 0.3933 0.6027 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2598(4) 0.3991(3) 0.4775(3) 0.0247(8) Uani 1 1 d . . . . .
H2 H 0.1761 0.4241 0.4665 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3618(5) 0.3813(3) 0.4143(3) 0.0257(8) Uani 1 1 d . . . . .
H3 H 0.3515 0.3963 0.3602 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4831(4) 0.3405(3) 0.4296(3) 0.0232(8) Uani 1 1 d . . . . .
C5 C 0.4920(4) 0.3213(3) 0.5120(3) 0.0203(7) Uani 1 1 d . . . . .
C6 C 0.5981(5) 0.3223(3) 0.3693(3) 0.0267(8) Uani 1 1 d . . . . .
H6 H 0.5928 0.3354 0.3138 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7146(4) 0.2867(3) 0.3897(3) 0.0252(8) Uani 1 1 d . . . . .
H7 H 0.7930 0.2791 0.3505 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7203(4) 0.2604(3) 0.4702(3) 0.0209(7) Uani 1 1 d . . . . .
C9 C 0.6066(4) 0.2737(3) 0.5287(3) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.8367(4) 0.2220(3) 0.4954(3) 0.0233(8) Uani 1 1 d . . . . .
H10 H 0.9213 0.2171 0.4611 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8284(4) 0.1918(3) 0.5690(3) 0.0224(8) Uani 1 1 d . . . . .
H11 H 0.9077 0.1669 0.5864 0.027 Uiso 1 1 calc R U . . .
C12 C 0.7004(4) 0.1977(3) 0.6195(3) 0.0197(7) Uani 1 1 d . . . . .
C13 C 0.6791(4) 0.1570(3) 0.6980(3) 0.0195(7) Uani 1 1 d . . . . .
C14 C 0.7136(4) 0.2588(3) 0.7950(3) 0.0184(7) Uani 1 1 d . . . . .
C15 C 0.8210(4) 0.2776(3) 0.8746(3) 0.0232(8) Uani 1 1 d . . . . .
H15 H 0.8767 0.2272 0.8687 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8436(4) 0.3693(3) 0.9603(3) 0.0219(8) Uani 1 1 d . . . . .
H16 H 0.9102 0.3799 1.0148 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7684(4) 0.4473(3) 0.9675(3) 0.0199(7) Uani 1 1 d . . . . .
C18 C 0.6658(4) 0.4231(3) 0.8842(3) 0.0191(7) Uani 1 1 d . . . . .
C19 C 0.7923(4) 0.5476(3) 1.0523(3) 0.0238(8) Uani 1 1 d . . . . .
H19 H 0.8565 0.5615 1.1090 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7248(4) 0.6226(3) 1.0527(3) 0.0218(8) Uani 1 1 d . . . . .
H20 H 0.7457 0.6899 1.1089 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6217(4) 0.6025(3) 0.9693(3) 0.0208(7) Uani 1 1 d . . . . .
C22 C 0.5910(4) 0.5023(3) 0.8861(3) 0.0186(7) Uani 1 1 d . . . . .
C23 C 0.5469(4) 0.6768(3) 0.9669(3) 0.0234(8) Uani 1 1 d . . . . .
H23 H 0.5662 0.7456 1.0213 0.028 Uiso 1 1 calc R U . . .
C24 C 0.4451(4) 0.6506(3) 0.8859(3) 0.0241(8) Uani 1 1 d . . . . .
H24 H 0.3929 0.7003 0.8837 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4204(4) 0.5488(3) 0.8069(3) 0.0220(7) Uani 1 1 d . . . . .
H25 H 0.3490 0.5302 0.7514 0.026 Uiso 1 1 calc R U . . .
C26 C 0.7890(4) 0.0885(3) 0.6967(3) 0.0205(7) Uani 1 1 d . . . . .
H26A H 0.8976 0.1336 0.7029 0.025 Uiso 1 1 calc R U . . .
H26B H 0.7830 0.0732 0.7537 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7539(5) -0.0206(3) 0.6072(3) 0.0256(8) Uani 1 1 d . . . . .
H27A H 0.7478 -0.0073 0.5492 0.031 Uiso 1 1 calc R U . . .
H27B H 0.6510 -0.0704 0.6050 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8782(4) -0.0766(3) 0.6054(3) 0.0246(8) Uani 1 1 d . . . . .
H28A H 0.9804 -0.0281 0.6050 0.029 Uiso 1 1 calc R U . . .
H28B H 0.8516 -0.1459 0.5456 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8918(5) -0.1022(3) 0.6920(3) 0.0280(8) Uani 1 1 d . . . . .
H29A H 0.9372 -0.0334 0.7505 0.042 Uiso 1 1 calc R U . . .
H29B H 0.9591 -0.1488 0.6827 0.042 Uiso 1 1 calc R U . . .
H29C H 0.7879 -0.1409 0.6984 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5071(4) 0.0842(3) 0.6842(3) 0.0225(8) Uani 1 1 d . . . . .
H30A H 0.4363 0.1281 0.6872 0.027 Uiso 1 1 calc R U . . .
H30B H 0.4794 0.0212 0.6197 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4813(4) 0.0404(3) 0.7604(3) 0.0258(8) Uani 1 1 d . . . . .
H31A H 0.5244 -0.0215 0.7443 0.031 Uiso 1 1 calc R U . . .
H31B H 0.5396 0.0993 0.8236 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3088(4) 0.0009(4) 0.7681(3) 0.0294(9) Uani 1 1 d . . . . .
H32A H 0.2656 0.0630 0.7860 0.035 Uiso 1 1 calc R U . . .
H32B H 0.2494 -0.0574 0.7049 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2892(5) -0.0439(4) 0.8433(4) 0.0386(10) Uani 1 1 d . . . . .
H33A H 0.3292 -0.1067 0.8247 0.058 Uiso 1 1 calc R U . . .
H33B H 0.1783 -0.0677 0.8474 0.058 Uiso 1 1 calc R U . . .
H33C H 0.3475 0.0139 0.9060 0.058 Uiso 1 1 calc R U . . .
P1 P -0.03768(10) 0.55492(8) 0.73480(7) 0.0228(3) Uani 1 1 d . . . . .
F1 F -0.0691(3) 0.6119(2) 0.84226(17) 0.0367(6) Uani 1 1 d . . . . .
F2 F 0.1462(3) 0.6182(2) 0.7703(2) 0.0432(7) Uani 1 1 d . . . . .
F3 F -0.0189(4) 0.4547(2) 0.7532(2) 0.0463(7) Uani 1 1 d . . . . .
F4 F -0.0072(3) 0.4983(2) 0.62691(19) 0.0407(6) Uani 1 1 d . . . . .
F5 F -0.2216(3) 0.4929(2) 0.69830(19) 0.0358(6) Uani 1 1 d . . . . .
F6 F -0.0560(3) 0.6561(2) 0.71662(17) 0.0297(5) Uani 1 1 d . . . . .
N5 N -0.0113(8) 0.8733(4) 1.0596(4) 0.0642(14) Uani 1 1 d . . . . .
C34 C -0.0747(6) 0.8577(4) 0.9864(4) 0.0406(11) Uani 1 1 d . . . . .
C35 C -0.1545(6) 0.8412(4) 0.8961(4) 0.0397(10) Uani 1 1 d . . . . .
H35A H -0.1041 0.9029 0.8817 0.060 Uiso 1 1 calc R U . . .
H35B H -0.2639 0.8369 0.9006 0.060 Uiso 1 1 calc R U . . .
H35C H -0.1497 0.7725 0.8447 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.112(3) . ?
Zn1 N1 2.129(3) . ?
Zn1 N2 2.133(3) . ?
Zn1 N3 2.185(3) . ?
Zn1 Cl1 2.2482(9) . ?
N1 C1 1.336(5) . ?
N1 C5 1.349(5) . ?
N2 C12 1.338(5) . ?
N2 C9 1.359(5) . ?
N3 C18 1.338(5) . ?
N3 C14 1.341(5) . ?
N4 C25 1.332(5) . ?
N4 C22 1.362(5) . ?
C1 C2 1.400(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(5) . ?
C4 C6 1.429(6) . ?
C5 C9 1.439(5) . ?
C6 C7 1.356(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.438(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C10 1.411(5) . ?
C10 C11 1.366(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.538(5) . ?
C13 C14 1.535(5) . ?
C13 C26 1.551(5) . ?
C13 C30 1.563(5) . ?
C14 C15 1.423(5) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(5) . ?
C17 C19 1.433(6) . ?
C18 C22 1.437(5) . ?
C19 C20 1.347(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.439(5) . ?
C20 H20 0.9500 . ?
C21 C23 1.398(6) . ?
C21 C22 1.410(5) . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.527(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.528(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.530(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.535(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.534(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
P1 F3 1.592(3) . ?
P1 F1 1.600(3) . ?
P1 F4 1.602(3) . ?
P1 F6 1.603(3) . ?
P1 F5 1.605(2) . ?
P1 F2 1.605(3) . ?
N5 C34 1.155(8) . ?
C34 C35 1.445(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
N4 Zn1 N1 98.15(12) . . ?
N4 Zn1 N2 133.04(11) . . ?
N1 Zn1 N2 78.55(12) . . ?
N4 Zn1 N3 77.71(12) . . ?
N1 Zn1 N3 148.26(11) . . ?
N2 Zn1 N3 81.71(12) . . ?
N4 Zn1 Cl1 105.61(8) . . ?
N1 Zn1 Cl1 96.79(8) . . ?
N2 Zn1 Cl1 121.33(8) . . ?
N3 Zn1 Cl1 114.72(8) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Zn1 128.7(3) . . ?
C5 N1 Zn1 112.2(2) . . ?
C12 N2 C9 119.6(3) . . ?
C12 N2 Zn1 126.3(2) . . ?
C9 N2 Zn1 111.1(2) . . ?
C18 N3 C14 120.0(3) . . ?
C18 N3 Zn1 112.1(2) . . ?
C14 N3 Zn1 127.9(3) . . ?
C25 N4 C22 118.0(3) . . ?
C25 N4 Zn1 127.7(3) . . ?
C22 N4 Zn1 114.0(2) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C6 119.0(4) . . ?
C3 C4 C6 124.1(4) . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C9 117.7(3) . . ?
C4 C5 C9 119.6(3) . . ?
C7 C6 C4 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C4 C6 H6 119.4 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C10 116.5(3) . . ?
C9 C8 C7 119.7(3) . . ?
C10 C8 C7 123.8(3) . . ?
N2 C9 C8 123.1(3) . . ?
N2 C9 C5 117.4(3) . . ?
C8 C9 C5 119.5(3) . . ?
C11 C10 C8 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C8 C10 H10 119.8 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 120.2(3) . . ?
N2 C12 C13 118.0(3) . . ?
C11 C12 C13 121.8(3) . . ?
C14 C13 C12 107.4(3) . . ?
C14 C13 C26 111.0(3) . . ?
C12 C13 C26 111.1(3) . . ?
C14 C13 C30 107.7(3) . . ?
C12 C13 C30 111.1(3) . . ?
C26 C13 C30 108.5(3) . . ?
N3 C14 C15 120.3(3) . . ?
N3 C14 C13 117.1(3) . . ?
C15 C14 C13 122.6(3) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 C19 123.7(3) . . ?
C18 C17 C19 119.9(3) . . ?
N3 C18 C17 123.2(3) . . ?
N3 C18 C22 118.1(3) . . ?
C17 C18 C22 118.7(3) . . ?
C20 C19 C17 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C17 C19 H19 119.5 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C23 C21 C22 117.7(3) . . ?
C23 C21 C20 123.1(3) . . ?
C22 C21 C20 119.1(3) . . ?
N4 C22 C21 122.3(3) . . ?
N4 C22 C18 117.5(3) . . ?
C21 C22 C18 120.2(3) . . ?
C24 C23 C21 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C21 C23 H23 119.9 . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N4 C25 C24 123.5(3) . . ?
N4 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C27 C26 C13 115.3(3) . . ?
C27 C26 H26A 108.5 . . ?
C13 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C13 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 112.2(3) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C29 112.2(3) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C13 112.8(3) . . ?
C31 C30 H30A 109.0 . . ?
C13 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C13 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 113.1(3) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 111.1(3) . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F3 P1 F1 89.74(16) . . ?
F3 P1 F4 90.67(17) . . ?
F1 P1 F4 179.51(16) . . ?
F3 P1 F6 179.77(17) . . ?
F1 P1 F6 90.14(14) . . ?
F4 P1 F6 89.45(14) . . ?
F3 P1 F5 90.14(15) . . ?
F1 P1 F5 89.78(15) . . ?
F4 P1 F5 89.96(15) . . ?
F6 P1 F5 90.05(13) . . ?
F3 P1 F2 90.74(16) . . ?
F1 P1 F2 90.62(16) . . ?
F4 P1 F2 89.64(16) . . ?
F6 P1 F2 89.07(14) . . ?
F5 P1 F2 179.04(16) . . ?
N5 C34 C35 178.4(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C5 N1 C1 C2 -2.7(5) . . . . ?
Zn1 N1 C1 C2 177.3(3) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 C6 -178.1(4) . . . . ?
C1 N1 C5 C4 4.3(5) . . . . ?
Zn1 N1 C5 C4 -175.6(3) . . . . ?
C1 N1 C5 C9 -174.7(3) . . . . ?
Zn1 N1 C5 C9 5.3(4) . . . . ?
C3 C4 C5 N1 -2.7(5) . . . . ?
C6 C4 C5 N1 174.9(3) . . . . ?
C3 C4 C5 C9 176.3(3) . . . . ?
C6 C4 C5 C9 -6.0(5) . . . . ?
C5 C4 C6 C7 0.2(6) . . . . ?
C3 C4 C6 C7 177.7(4) . . . . ?
C4 C6 C7 C8 3.4(6) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C6 C7 C8 C10 179.4(4) . . . . ?
C12 N2 C9 C8 2.1(5) . . . . ?
Zn1 N2 C9 C8 163.7(3) . . . . ?
C12 N2 C9 C5 -179.4(3) . . . . ?
Zn1 N2 C9 C5 -17.8(4) . . . . ?
C10 C8 C9 N2 -6.7(5) . . . . ?
C7 C8 C9 N2 173.9(3) . . . . ?
C10 C8 C9 C5 174.9(3) . . . . ?
C7 C8 C9 C5 -4.6(5) . . . . ?
N1 C5 C9 N2 8.7(5) . . . . ?
C4 C5 C9 N2 -170.4(3) . . . . ?
N1 C5 C9 C8 -172.7(3) . . . . ?
C4 C5 C9 C8 8.2(5) . . . . ?
C9 C8 C10 C11 5.0(5) . . . . ?
C7 C8 C10 C11 -175.6(4) . . . . ?
C8 C10 C11 C12 0.9(5) . . . . ?
C9 N2 C12 C11 4.2(5) . . . . ?
Zn1 N2 C12 C11 -154.4(3) . . . . ?
C9 N2 C12 C13 -177.0(3) . . . . ?
Zn1 N2 C12 C13 24.4(4) . . . . ?
C10 C11 C12 N2 -5.7(5) . . . . ?
C10 C11 C12 C13 175.6(3) . . . . ?
N2 C12 C13 C14 -69.7(4) . . . . ?
C11 C12 C13 C14 109.0(4) . . . . ?
N2 C12 C13 C26 168.7(3) . . . . ?
C11 C12 C13 C26 -12.6(4) . . . . ?
N2 C12 C13 C30 47.8(4) . . . . ?
C11 C12 C13 C30 -133.4(3) . . . . ?
C18 N3 C14 C15 4.8(5) . . . . ?
Zn1 N3 C14 C15 -175.6(2) . . . . ?
C18 N3 C14 C13 -176.5(3) . . . . ?
Zn1 N3 C14 C13 3.0(4) . . . . ?
C12 C13 C14 N3 53.2(4) . . . . ?
C26 C13 C14 N3 174.9(3) . . . . ?
C30 C13 C14 N3 -66.5(4) . . . . ?
C12 C13 C14 C15 -128.2(3) . . . . ?
C26 C13 C14 C15 -6.5(4) . . . . ?
C30 C13 C14 C15 112.1(3) . . . . ?
N3 C14 C15 C16 0.1(5) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 C17 -3.8(5) . . . . ?
C15 C16 C17 C18 2.6(5) . . . . ?
C15 C16 C17 C19 -176.5(3) . . . . ?
C14 N3 C18 C17 -6.2(5) . . . . ?
Zn1 N3 C18 C17 174.1(3) . . . . ?
C14 N3 C18 C22 173.5(3) . . . . ?
Zn1 N3 C18 C22 -6.1(4) . . . . ?
C16 C17 C18 N3 2.5(5) . . . . ?
C19 C17 C18 N3 -178.4(3) . . . . ?
C16 C17 C18 C22 -177.3(3) . . . . ?
C19 C17 C18 C22 1.8(5) . . . . ?
C16 C17 C19 C20 175.5(3) . . . . ?
C18 C17 C19 C20 -3.5(5) . . . . ?
C17 C19 C20 C21 2.5(5) . . . . ?
C19 C20 C21 C23 178.7(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C25 N4 C22 C21 -1.0(5) . . . . ?
Zn1 N4 C22 C21 -175.1(3) . . . . ?
C25 N4 C22 C18 179.2(3) . . . . ?
Zn1 N4 C22 C18 5.1(4) . . . . ?
C23 C21 C22 N4 -0.3(5) . . . . ?
C20 C21 C22 N4 178.4(3) . . . . ?
C23 C21 C22 C18 179.5(3) . . . . ?
C20 C21 C22 C18 -1.9(5) . . . . ?
N3 C18 C22 N4 0.8(5) . . . . ?
C17 C18 C22 N4 -179.4(3) . . . . ?
N3 C18 C22 C21 -178.9(3) . . . . ?
C17 C18 C22 C21 0.9(5) . . . . ?
C22 C21 C23 C24 1.0(5) . . . . ?
C20 C21 C23 C24 -177.5(3) . . . . ?
C21 C23 C24 C25 -0.5(5) . . . . ?
C22 N4 C25 C24 1.7(5) . . . . ?
Zn1 N4 C25 C24 174.8(3) . . . . ?
C23 C24 C25 N4 -0.9(5) . . . . ?
C14 C13 C26 C27 174.2(3) . . . . ?
C12 C13 C26 C27 -66.3(4) . . . . ?
C30 C13 C26 C27 56.0(4) . . . . ?
C13 C26 C27 C28 173.1(3) . . . . ?
C26 C27 C28 C29 60.1(4) . . . . ?
C14 C13 C30 C31 -63.4(4) . . . . ?
C12 C13 C30 C31 179.2(3) . . . . ?
C26 C13 C30 C31 56.8(4) . . . . ?
C13 C30 C31 C32 161.8(3) . . . . ?
C30 C31 C32 C33 178.8(4) . . . . ?

_refine_diff_density_max         3.429
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_compound15
_database_code_depnum_ccdc_archive 'CCDC 1857318'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data n752 Compound 15
# Data collected solved and refined by Yael Diskin-Posner
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H16 Cu N4 O2, 2(F6 P)'
_chemical_formula_sum            'C25 H16 Cu F12 N4 O2 P2'
_chemical_formula_weight         757.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.62700(10)
_cell_length_b                   14.47800(10)
_cell_length_c                   16.6429(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.2530(10)
_cell_angle_gamma                90
_cell_volume                     2644.91(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18129
_cell_measurement_theta_min      5.0330
_cell_measurement_theta_max      79.6130

_exptl_crystal_description       irregular
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    3.443
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33840
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.082
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5393
_reflns_number_gt                4926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+2.5963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5393
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1095
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30961(3) 0.59971(2) 0.71780(2) 0.02429(11) Uani 1 1 d . . . . .
O1 O 0.63498(16) 0.58254(15) 0.61935(12) 0.0409(4) Uani 1 1 d . . . . .
O2 O 0.30636(16) 0.75935(12) 0.71971(12) 0.0379(4) Uani 1 1 d . . . . .
H2A H 0.2333 0.7785 0.7103 0.057 Uiso 1 1 d R U . . .
H2B H 0.3328 0.7806 0.6809 0.057 Uiso 1 1 d R U . . .
N1 N 0.13137(16) 0.58367(13) 0.64792(11) 0.0236(4) Uani 1 1 d . . . . .
N2 N 0.32740(17) 0.61225(12) 0.60324(11) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.48949(17) 0.60099(12) 0.77516(12) 0.0246(4) Uani 1 1 d . . . . .
N4 N 0.30599(17) 0.60198(13) 0.83833(12) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.03415(19) 0.56036(16) 0.66873(14) 0.0271(4) Uani 1 1 d . . . . .
H1 H 0.0462 0.5350 0.7235 0.033 Uiso 1 1 calc R U . . .
C2 C -0.0856(2) 0.57168(17) 0.61311(15) 0.0298(5) Uani 1 1 d . . . . .
H2 H -0.1526 0.5552 0.6308 0.036 Uiso 1 1 calc R U . . .
C3 C -0.1053(2) 0.60645(16) 0.53344(15) 0.0295(5) Uani 1 1 d . . . . .
H3 H -0.1858 0.6173 0.4962 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0039(2) 0.62614(16) 0.50718(14) 0.0256(4) Uani 1 1 d . . . . .
C5 C 0.1122(2) 0.61355(14) 0.56690(13) 0.0234(4) Uani 1 1 d . . . . .
C6 C -0.0143(2) 0.65589(16) 0.42266(14) 0.0292(5) Uani 1 1 d . . . . .
H6 H -0.0926 0.6680 0.3826 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0859(2) 0.66690(16) 0.39931(14) 0.0294(5) Uani 1 1 d . . . . .
H7 H 0.0766 0.6856 0.3428 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2056(2) 0.65094(15) 0.45812(14) 0.0263(4) Uani 1 1 d . . . . .
C9 C 0.21832(19) 0.62702(15) 0.54260(13) 0.0235(4) Uani 1 1 d . . . . .
C10 C 0.3134(2) 0.65660(17) 0.43720(14) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.3098 0.6721 0.3810 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4235(2) 0.63956(17) 0.49865(15) 0.0312(5) Uani 1 1 d . . . . .
H11 H 0.4965 0.6424 0.4849 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4280(2) 0.61790(16) 0.58186(14) 0.0260(4) Uani 1 1 d . . . . .
C13 C 0.5517(2) 0.59834(16) 0.64582(15) 0.0292(5) Uani 1 1 d . . . . .
C14 C 0.5785(2) 0.60058(15) 0.74104(15) 0.0268(4) Uani 1 1 d . . . . .
C15 C 0.7019(2) 0.60266(17) 0.79223(16) 0.0322(5) Uani 1 1 d . . . . .
H15 H 0.7637 0.6014 0.7665 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7331(2) 0.60643(17) 0.87897(16) 0.0326(5) Uani 1 1 d . . . . .
H16 H 0.8164 0.6075 0.9137 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6402(2) 0.60863(16) 0.91613(15) 0.0290(5) Uani 1 1 d . . . . .
C18 C 0.5194(2) 0.60424(14) 0.86090(14) 0.0250(4) Uani 1 1 d . . . . .
C19 C 0.6635(2) 0.61734(18) 1.00599(15) 0.0342(5) Uani 1 1 d . . . . .
H19 H 0.7451 0.6198 1.0436 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5706(2) 0.62201(18) 1.03758(15) 0.0336(5) Uani 1 1 d . . . . .
H20 H 0.5881 0.6287 1.0972 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4459(2) 0.61714(16) 0.98303(14) 0.0293(5) Uani 1 1 d . . . . .
C22 C 0.4211(2) 0.60677(15) 0.89504(14) 0.0260(4) Uani 1 1 d . . . . .
C23 C 0.3459(2) 0.62235(18) 1.01274(15) 0.0332(5) Uani 1 1 d . . . . .
H23 H 0.3587 0.6290 1.0718 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2303(2) 0.61778(18) 0.95597(15) 0.0334(5) Uani 1 1 d . . . . .
H24 H 0.1619 0.6207 0.9750 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2144(2) 0.60864(16) 0.86914(15) 0.0301(5) Uani 1 1 d . . . . .
H25 H 0.1336 0.6071 0.8301 0.036 Uiso 1 1 calc R U . . .
P1 P 0.44106(5) 0.34682(4) 0.70449(4) 0.03053(15) Uani 1 1 d . . . . .
F1 F 0.43582(16) 0.27160(12) 0.77372(10) 0.0470(4) Uani 1 1 d . . . . .
F2 F 0.35817(18) 0.41526(12) 0.73990(12) 0.0522(4) Uani 1 1 d . . . . .
F3 F 0.55899(18) 0.39006(14) 0.77024(14) 0.0671(6) Uani 1 1 d . . . . .
F4 F 0.31691(16) 0.30545(12) 0.64121(12) 0.0570(5) Uani 1 1 d . . . . .
F5 F 0.51691(18) 0.27776(12) 0.66854(13) 0.0592(5) Uani 1 1 d . . . . .
F6 F 0.44212(18) 0.42296(12) 0.63600(11) 0.0528(4) Uani 1 1 d . . . . .
P2 P 0.54933(5) 0.89801(4) 0.64922(4) 0.02986(15) Uani 1 1 d . . . . .
F7 F 0.56358(16) 0.79567(11) 0.68827(11) 0.0481(4) Uani 1 1 d . . . . .
F8 F 0.42509(14) 0.90875(11) 0.67384(11) 0.0426(4) Uani 1 1 d . . . . .
F9 F 0.62520(14) 0.93776(12) 0.74079(9) 0.0426(4) Uani 1 1 d . . . . .
F10 F 0.52845(15) 1.00038(12) 0.61276(12) 0.0546(5) Uani 1 1 d . . . . .
F11 F 0.66894(15) 0.88845(14) 0.62570(10) 0.0507(4) Uani 1 1 d . . . . .
F12 F 0.46932(15) 0.85758(14) 0.55896(10) 0.0535(4) 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
Cu1 N3 1.9923(19) . ?
Cu1 N2 1.9928(18) . ?
Cu1 N4 2.0204(18) . ?
Cu1 N1 2.0278(18) . ?
Cu1 O2 2.3119(18) . ?
O1 C13 1.211(3) . ?
O2 H2A 0.8581 . ?
O2 H2B 0.8585 . ?
N1 C1 1.330(3) . ?
N1 C5 1.363(3) . ?
N2 C12 1.333(3) . ?
N2 C9 1.352(3) . ?
N3 C14 1.334(3) . ?
N3 C18 1.354(3) . ?
N4 C25 1.330(3) . ?
N4 C22 1.362(3) . ?
C1 C2 1.404(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C6 1.438(3) . ?
C5 C9 1.433(3) . ?
C6 C7 1.353(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(3) . ?
C8 C10 1.409(3) . ?
C10 C11 1.372(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.507(3) . ?
C13 C14 1.511(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.369(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(3) . ?
C17 C19 1.435(3) . ?
C18 C22 1.434(3) . ?
C19 C20 1.350(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.437(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(3) . ?
C21 C23 1.407(3) . ?
C23 C24 1.366(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
P1 F3 1.5747(19) . ?
P1 F5 1.5758(17) . ?
P1 F6 1.5887(16) . ?
P1 F4 1.5966(17) . ?
P1 F1 1.6011(16) . ?
P1 F2 1.6225(17) . ?
P2 F11 1.5701(16) . ?
P2 F10 1.5897(18) . ?
P2 F12 1.5947(16) . ?
P2 F9 1.5955(15) . ?
P2 F7 1.6044(17) . ?
P2 F8 1.6338(15) . ?

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
N3 Cu1 N2 91.94(8) . . ?
N3 Cu1 N4 83.47(8) . . ?
N2 Cu1 N4 172.36(8) . . ?
N3 Cu1 N1 171.40(7) . . ?
N2 Cu1 N1 82.56(7) . . ?
N4 Cu1 N1 102.67(7) . . ?
N3 Cu1 O2 90.20(7) . . ?
N2 Cu1 O2 85.95(7) . . ?
N4 Cu1 O2 87.96(7) . . ?
N1 Cu1 O2 95.98(7) . . ?
Cu1 O2 H2A 109.9 . . ?
Cu1 O2 H2B 109.7 . . ?
H2A O2 H2B 109.0 . . ?
C1 N1 C5 117.55(18) . . ?
C1 N1 Cu1 132.47(15) . . ?
C5 N1 Cu1 109.50(14) . . ?
C12 N2 C9 118.74(18) . . ?
C12 N2 Cu1 129.66(15) . . ?
C9 N2 Cu1 111.14(14) . . ?
C14 N3 C18 118.91(19) . . ?
C14 N3 Cu1 129.40(15) . . ?
C18 N3 Cu1 111.67(14) . . ?
C25 N4 C22 117.29(19) . . ?
C25 N4 Cu1 131.74(16) . . ?
C22 N4 Cu1 110.58(14) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C6 118.9(2) . . ?
C3 C4 C6 123.6(2) . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 C9 116.59(18) . . ?
C4 C5 C9 120.05(19) . . ?
C7 C6 C4 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C4 C6 H6 119.5 . . ?
C6 C7 C8 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C10 116.9(2) . . ?
C9 C8 C7 118.7(2) . . ?
C10 C8 C7 124.4(2) . . ?
N2 C9 C8 123.2(2) . . ?
N2 C9 C5 116.80(19) . . ?
C8 C9 C5 119.93(19) . . ?
C11 C10 C8 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C8 C10 H10 120.2 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N2 C12 C11 121.8(2) . . ?
N2 C12 C13 121.13(19) . . ?
C11 C12 C13 117.1(2) . . ?
O1 C13 C12 118.0(2) . . ?
O1 C13 C14 118.2(2) . . ?
C12 C13 C14 123.72(19) . . ?
N3 C14 C15 121.4(2) . . ?
N3 C14 C13 121.74(19) . . ?
C15 C14 C13 116.8(2) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 117.2(2) . . ?
C18 C17 C19 119.4(2) . . ?
C16 C17 C19 123.4(2) . . ?
N3 C18 C17 123.0(2) . . ?
N3 C18 C22 117.22(19) . . ?
C17 C18 C22 119.7(2) . . ?
C20 C19 C17 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C17 C19 H19 119.7 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C23 117.6(2) . . ?
C22 C21 C20 118.8(2) . . ?
C23 C21 C20 123.6(2) . . ?
N4 C22 C21 123.0(2) . . ?
N4 C22 C18 116.96(19) . . ?
C21 C22 C18 120.0(2) . . ?
C24 C23 C21 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C21 C23 H23 120.2 . . ?
C23 C24 C25 118.9(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N4 C25 C24 123.7(2) . . ?
N4 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
F3 P1 F5 92.75(12) . . ?
F3 P1 F6 90.67(11) . . ?
F5 P1 F6 91.73(10) . . ?
F3 P1 F4 176.54(13) . . ?
F5 P1 F4 90.52(11) . . ?
F6 P1 F4 90.36(11) . . ?
F3 P1 F1 90.08(10) . . ?
F5 P1 F1 90.04(9) . . ?
F6 P1 F1 178.05(10) . . ?
F4 P1 F1 88.79(10) . . ?
F3 P1 F2 89.44(12) . . ?
F5 P1 F2 177.68(11) . . ?
F6 P1 F2 89.02(9) . . ?
F4 P1 F2 87.28(11) . . ?
F1 P1 F2 89.19(9) . . ?
F11 P2 F10 91.34(10) . . ?
F11 P2 F12 91.28(9) . . ?
F10 P2 F12 90.82(11) . . ?
F11 P2 F9 90.79(9) . . ?
F10 P2 F9 89.72(10) . . ?
F12 P2 F9 177.85(9) . . ?
F11 P2 F7 92.18(10) . . ?
F10 P2 F7 176.44(10) . . ?
F12 P2 F7 89.60(10) . . ?
F9 P2 F7 89.74(9) . . ?
F11 P2 F8 179.58(10) . . ?
F10 P2 F8 88.31(9) . . ?
F12 P2 F8 88.95(9) . . ?
F9 P2 F8 88.98(8) . . ?
F7 P2 F8 88.17(9) . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1857319'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data n722 Compound 1
# Data collect, solved and refined by Yael Diskin-Posner 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 Co N4 O2, 2(F6 P), H2 O, C2 H3 N'
_chemical_formula_sum            'C31 H33 Co F12 N5 O3 P2'
_chemical_formula_weight         872.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6288(2)
_cell_length_b                   12.0061(2)
_cell_length_c                   16.9177(2)
_cell_angle_alpha                100.6690(10)
_cell_angle_beta                 97.5570(10)
_cell_angle_gamma                111.0390(10)
_cell_volume                     1751.54(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21498
_cell_measurement_theta_min      4.3190
_cell_measurement_theta_max      79.5480

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    5.677
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49522
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.076
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6878
_reflns_number_gt                6357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+1.0332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6878
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Co1 Co 0.32270(4) 0.18984(3) 0.21335(2) 0.02526(12) Uani 1 1 d . . . . .
O1 O 0.1597(2) 0.08082(16) 0.09482(11) 0.0312(4) Uani 1 1 d . . . . .
H1A H 0.1217 0.1265 0.0725 0.047 Uiso 1 1 d R U . . .
H1B H 0.0846 0.0195 0.1026 0.047 Uiso 1 1 d R U . . .
O2 O 0.4715(2) 0.26424(17) 0.32820(11) 0.0322(4) Uani 1 1 d . . . . .
H2A H 0.4391 0.3092 0.3608 0.048 Uiso 1 1 d R U . . .
H2B H 0.499(6) 0.220(5) 0.360(3) 0.099(17) Uiso 1 1 d . . . . .
N1 N 0.4052(2) 0.04729(18) 0.19480(12) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.4850(2) 0.25750(17) 0.14443(12) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.2504(2) 0.33369(18) 0.20578(13) 0.0280(4) Uani 1 1 d . . . . .
N4 N 0.1301(2) 0.1381(2) 0.26793(14) 0.0318(5) Uani 1 1 d . . . . .
C1 C 0.3711(3) -0.0534(2) 0.22244(16) 0.0296(5) Uani 1 1 d . . . . .
H1 H 0.2973 -0.0686 0.2556 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4381(3) -0.1390(2) 0.20526(17) 0.0332(6) Uani 1 1 d . . . . .
H2 H 0.4117 -0.2091 0.2274 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5415(3) -0.1199(2) 0.15643(17) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.5879 -0.1769 0.1441 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5795(3) -0.0154(2) 0.12436(16) 0.0305(5) Uani 1 1 d . . . . .
C5 C 0.5095(3) 0.0666(2) 0.14625(15) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.6838(3) 0.0092(3) 0.07013(17) 0.0348(6) Uani 1 1 d . . . . .
H6 H 0.7306 -0.0466 0.0548 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7158(3) 0.1107(3) 0.04087(17) 0.0348(6) Uani 1 1 d . . . . .
H7 H 0.7831 0.1242 0.0041 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6503(3) 0.1985(2) 0.06404(16) 0.0308(5) Uani 1 1 d . . . . .
C9 C 0.5476(3) 0.1767(2) 0.11648(15) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.6836(3) 0.3083(2) 0.03778(17) 0.0342(6) Uani 1 1 d . . . . .
H10 H 0.7505 0.3266 0.0011 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6186(3) 0.3882(2) 0.06556(16) 0.0335(6) Uani 1 1 d . . . . .
H11 H 0.6396 0.4617 0.0475 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5215(3) 0.3623(2) 0.12036(15) 0.0292(5) Uani 1 1 d . . . . .
C13 C 0.4748(3) 0.4626(2) 0.16198(16) 0.0313(5) Uani 1 1 d . . . . .
H13 H 0.4934 0.5249 0.1285 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3123(3) 0.4279(2) 0.17297(16) 0.0305(5) Uani 1 1 d . . . . .
C15 C 0.2354(3) 0.5044(2) 0.15744(17) 0.0364(6) Uani 1 1 d . . . . .
H15 H 0.2784 0.5683 0.1312 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0989(3) 0.4873(3) 0.17995(18) 0.0390(6) Uani 1 1 d . . . . .
H16 H 0.0481 0.5398 0.1703 0.047 Uiso 1 1 calc R U . . .
C17 C 0.0349(3) 0.3913(2) 0.21742(17) 0.0341(6) Uani 1 1 d . . . . .
C18 C 0.1130(3) 0.3138(2) 0.22650(16) 0.0301(5) Uani 1 1 d . . . . .
C19 C -0.1027(3) 0.3694(3) 0.24764(19) 0.0412(7) Uani 1 1 d . . . . .
H19 H -0.1553 0.4220 0.2425 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1585(3) 0.2758(3) 0.28306(19) 0.0408(7) Uani 1 1 d . . . . .
H20 H -0.2493 0.2640 0.3028 0.049 Uiso 1 1 calc R U . . .
C21 C -0.0834(3) 0.1936(3) 0.29151(18) 0.0364(6) Uani 1 1 d . . . . .
C22 C 0.0510(3) 0.2121(2) 0.26235(16) 0.0304(5) Uani 1 1 d . . . . .
C23 C -0.1370(4) 0.0947(3) 0.3284(2) 0.0456(7) Uani 1 1 d . . . . .
H23 H -0.2279 0.0786 0.3487 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0564(4) 0.0221(3) 0.3347(2) 0.0503(8) Uani 1 1 d . . . . .
H24 H -0.0899 -0.0443 0.3601 0.060 Uiso 1 1 calc R U . . .
C25 C 0.0752(4) 0.0466(3) 0.3034(2) 0.0434(7) Uani 1 1 d . . . . .
H25 H 0.1289 -0.0055 0.3078 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5863(3) 0.5275(2) 0.24717(16) 0.0306(5) Uani 1 1 d . . . . .
H28A H 0.5723 0.4667 0.2809 0.037 Uiso 1 1 calc R U . . .
H28B H 0.6919 0.5533 0.2387 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5676(3) 0.6399(2) 0.29559(17) 0.0328(5) Uani 1 1 d . . . . .
H29A H 0.5855 0.7028 0.2633 0.039 Uiso 1 1 calc R U . . .
H29B H 0.4618 0.6155 0.3036 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6773(3) 0.6960(3) 0.37910(19) 0.0414(6) Uani 1 1 d . . . . .
H30A H 0.7830 0.7249 0.3707 0.050 Uiso 1 1 calc R U . . .
H30B H 0.6640 0.6313 0.4096 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6547(4) 0.8033(3) 0.4310(2) 0.0510(8) Uani 1 1 d . . . . .
H31A H 0.6627 0.8661 0.4001 0.076 Uiso 1 1 calc R U . . .
H31B H 0.7330 0.8392 0.4821 0.076 Uiso 1 1 calc R U . . .
H31C H 0.5536 0.7738 0.4441 0.076 Uiso 1 1 calc R U . . .
P2 P 0.09481(7) 0.26763(6) -0.07398(4) 0.03065(16) Uani 1 1 d . . . . .
F7 F 0.05999(19) 0.22680(15) 0.01016(10) 0.0423(4) Uani 1 1 d . . . . .
F8 F 0.27223(19) 0.30923(17) -0.03863(12) 0.0501(4) Uani 1 1 d . . . . .
F9 F 0.1054(2) 0.40111(15) -0.03310(12) 0.0493(4) Uani 1 1 d . . . . .
F10 F 0.1299(2) 0.30669(18) -0.15537(11) 0.0516(5) Uani 1 1 d . . . . .
F11 F -0.0834(2) 0.22296(19) -0.10693(12) 0.0539(5) Uani 1 1 d . . . . .
F12 F 0.0827(2) 0.13064(16) -0.11220(13) 0.0573(5) Uani 1 1 d . . . . .
P1 P 0.84016(8) 0.24144(6) 0.60559(4) 0.03560(17) Uani 1 1 d . . . . .
F1 F 0.8163(4) 0.2517(3) 0.51208(16) 0.0593(9) Uani 0.751(5) 1 d . . P A 1
F1A F 0.7476(11) 0.2761(8) 0.5385(6) 0.056(2) Uiso 0.249(5) 1 d . . P A 2
F2 F 0.7485(3) 0.3280(3) 0.6241(2) 0.0646(9) Uani 0.751(5) 1 d . . P A 1
F2A F 0.7524(10) 0.2766(8) 0.6675(5) 0.059(2) Uiso 0.249(5) 1 d . . P A 2
F3 F 0.6871(3) 0.1170(2) 0.57946(14) 0.0739(7) Uani 1 1 d . . . . .
F4 F 0.8563(4) 0.2326(3) 0.69844(18) 0.0789(13) Uani 0.751(5) 1 d . . P A 1
F4A F 0.9284(9) 0.1973(8) 0.5385(5) 0.049(2) Uiso 0.249(5) 1 d . . P A 2
F5 F 0.9268(3) 0.1565(3) 0.5865(3) 0.0766(12) Uani 0.751(5) 1 d . . P A 1
F5A F 0.9312(10) 0.2008(7) 0.6705(5) 0.052(2) Uiso 0.249(5) 1 d . . P A 2
F6 F 0.9881(2) 0.36465(16) 0.62962(11) 0.0489(4) Uani 1 1 d . . . . .
O3 O 0.5367(2) 0.10136(18) 0.40115(13) 0.0380(4) Uani 1 1 d G . . . .
H3A H 0.4658 0.0419 0.4107 0.057 Uiso 1 1 d G U . . .
H3B H 0.612(5) 0.130(3) 0.447(2) 0.055(10) Uiso 1 1 d . . . . .
N5 N 0.3576(3) 0.4165(3) 0.41630(16) 0.0488(6) Uani 1 1 d . . . . .
C26 C 0.2689(4) 0.4388(3) 0.44611(19) 0.0415(6) Uani 1 1 d . . . . .
C27 C 0.1541(4) 0.4642(4) 0.4831(3) 0.0593(9) Uani 1 1 d . . . . .
H27A H 0.0976 0.4944 0.4458 0.089 Uiso 1 1 calc R U . . .
H27B H 0.2025 0.5271 0.5353 0.089 Uiso 1 1 calc R U . . .
H27C H 0.0838 0.3886 0.4933 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0812(19) . ?
Co1 N2 2.093(2) . ?
Co1 N3 2.099(2) . ?
Co1 N1 2.121(2) . ?
Co1 N4 2.124(2) . ?
Co1 O1 2.2188(18) . ?
O1 H1A 0.8723 . ?
O1 H1B 0.8722 . ?
O2 H2A 0.8651 . ?
O2 H2B 0.90(5) . ?
N1 C1 1.324(3) . ?
N1 C5 1.363(3) . ?
N2 C12 1.336(3) . ?
N2 C9 1.361(3) . ?
N3 C14 1.333(3) . ?
N3 C18 1.363(3) . ?
N4 C25 1.326(4) . ?
N4 C22 1.370(3) . ?
C1 C2 1.404(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 C6 1.438(4) . ?
C5 C9 1.443(3) . ?
C6 C7 1.349(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(3) . ?
C8 C10 1.410(4) . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.518(3) . ?
C13 C14 1.514(4) . ?
C13 C28 1.553(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.410(3) . ?
C15 C16 1.372(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(3) . ?
C17 C19 1.437(4) . ?
C18 C22 1.436(4) . ?
C19 C20 1.346(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.434(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(4) . ?
C21 C23 1.410(4) . ?
C23 C24 1.368(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C28 C29 1.526(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P2 F10 1.5742(18) . ?
P2 F9 1.5847(17) . ?
P2 F11 1.5872(18) . ?
P2 F8 1.5917(17) . ?
P2 F12 1.6079(18) . ?
P2 F7 1.6264(17) . ?
P1 F2A 1.522(9) . ?
P1 F5 1.549(3) . ?
P1 F1A 1.559(9) . ?
P1 F5A 1.570(8) . ?
P1 F6 1.5797(18) . ?
P1 F4 1.585(3) . ?
P1 F2 1.603(3) . ?
P1 F1 1.603(3) . ?
P1 F3 1.614(2) . ?
P1 F4A 1.626(8) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.91(4) . ?
N5 C26 1.132(4) . ?
C26 C27 1.435(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
O2 Co1 N2 96.58(8) . . ?
O2 Co1 N3 100.10(8) . . ?
N2 Co1 N3 89.88(8) . . ?
O2 Co1 N1 88.08(8) . . ?
N2 Co1 N1 79.49(8) . . ?
N3 Co1 N1 167.31(8) . . ?
O2 Co1 N4 91.71(8) . . ?
N2 Co1 N4 167.30(8) . . ?
N3 Co1 N4 79.18(8) . . ?
N1 Co1 N4 110.48(8) . . ?
O2 Co1 O1 170.61(7) . . ?
N2 Co1 O1 87.48(7) . . ?
N3 Co1 O1 88.34(7) . . ?
N1 Co1 O1 84.33(7) . . ?
N4 Co1 O1 85.80(8) . . ?
Co1 O1 H1A 110.8 . . ?
Co1 O1 H1B 110.4 . . ?
H1A O1 H1B 108.1 . . ?
Co1 O2 H2A 110.1 . . ?
Co1 O2 H2B 125(3) . . ?
H2A O2 H2B 103.5 . . ?
C1 N1 C5 117.5(2) . . ?
C1 N1 Co1 130.38(17) . . ?
C5 N1 Co1 112.14(15) . . ?
C12 N2 C9 118.8(2) . . ?
C12 N2 Co1 127.64(17) . . ?
C9 N2 Co1 113.26(15) . . ?
C14 N3 C18 119.2(2) . . ?
C14 N3 Co1 127.03(18) . . ?
C18 N3 Co1 112.98(16) . . ?
C25 N4 C22 117.1(2) . . ?
C25 N4 Co1 130.70(19) . . ?
C22 N4 Co1 112.23(17) . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C6 119.5(2) . . ?
C3 C4 C6 123.1(2) . . ?
N1 C5 C4 122.9(2) . . ?
N1 C5 C9 117.6(2) . . ?
C4 C5 C9 119.5(2) . . ?
C7 C6 C4 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C8 121.4(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C10 116.8(2) . . ?
C9 C8 C7 119.2(2) . . ?
C10 C8 C7 124.0(2) . . ?
N2 C9 C8 123.2(2) . . ?
N2 C9 C5 117.0(2) . . ?
C8 C9 C5 119.7(2) . . ?
C11 C10 C8 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N2 C12 C11 121.1(2) . . ?
N2 C12 C13 119.3(2) . . ?
C11 C12 C13 119.0(2) . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 C28 109.4(2) . . ?
C12 C13 C28 107.1(2) . . ?
C14 C13 H13 106.9 . . ?
C12 C13 H13 106.9 . . ?
C28 C13 H13 106.9 . . ?
N3 C14 C15 120.8(3) . . ?
N3 C14 C13 119.5(2) . . ?
C15 C14 C13 119.3(2) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 117.2(3) . . ?
C16 C17 C19 124.0(2) . . ?
C18 C17 C19 118.7(3) . . ?
N3 C18 C17 122.7(2) . . ?
N3 C18 C22 117.4(2) . . ?
C17 C18 C22 119.8(2) . . ?
C20 C19 C17 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C17 C19 H19 119.3 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C23 117.7(3) . . ?
C22 C21 C20 119.0(3) . . ?
C23 C21 C20 123.3(3) . . ?
N4 C22 C21 122.8(3) . . ?
N4 C22 C18 117.2(2) . . ?
C21 C22 C18 119.9(2) . . ?
C24 C23 C21 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C21 C23 H23 120.5 . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N4 C25 C24 124.0(3) . . ?
N4 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C29 C28 C13 115.2(2) . . ?
C29 C28 H28A 108.5 . . ?
C13 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C13 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 112.1(2) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 113.3(2) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F10 P2 F9 90.96(10) . . ?
F10 P2 F11 91.93(10) . . ?
F9 P2 F11 90.34(11) . . ?
F10 P2 F8 90.04(10) . . ?
F9 P2 F8 90.42(11) . . ?
F11 P2 F8 177.88(11) . . ?
F10 P2 F12 91.28(11) . . ?
F9 P2 F12 177.75(11) . . ?
F11 P2 F12 89.57(12) . . ?
F8 P2 F12 89.59(11) . . ?
F10 P2 F7 179.40(11) . . ?
F9 P2 F7 89.39(10) . . ?
F11 P2 F7 88.55(9) . . ?
F8 P2 F7 89.48(10) . . ?
F12 P2 F7 88.36(10) . . ?
F2A P1 F1A 89.9(5) . . ?
F2A P1 F5A 91.6(5) . . ?
F1A P1 F5A 177.5(4) . . ?
F2A P1 F6 99.3(3) . . ?
F5 P1 F6 94.48(14) . . ?
F1A P1 F6 97.4(3) . . ?
F5A P1 F6 84.4(3) . . ?
F5 P1 F4 91.3(2) . . ?
F6 P1 F4 91.14(13) . . ?
F5 P1 F2 179.11(19) . . ?
F6 P1 F2 86.19(13) . . ?
F4 P1 F2 89.2(2) . . ?
F5 P1 F1 91.3(2) . . ?
F6 P1 F1 89.92(12) . . ?
F4 P1 F1 177.1(2) . . ?
F2 P1 F1 88.13(18) . . ?
F2A P1 F3 80.6(3) . . ?
F5 P1 F3 86.39(16) . . ?
F1A P1 F3 81.2(3) . . ?
F5A P1 F3 97.0(3) . . ?
F6 P1 F3 178.58(12) . . ?
F4 P1 F3 89.97(13) . . ?
F2 P1 F3 92.93(15) . . ?
F1 P1 F3 88.93(13) . . ?
F2A P1 F4A 177.4(4) . . ?
F1A P1 F4A 90.3(5) . . ?
F5A P1 F4A 88.1(4) . . ?
F6 P1 F4A 83.2(3) . . ?
F3 P1 F4A 96.8(3) . . ?
H3A O3 H3B 105.0 . . ?
N5 C26 C27 178.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_complex12
_database_code_depnum_ccdc_archive 'CCDC 1882741'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data_n724
# Crystallography: Gregory Leitus
# start Validation Reply Form
_vrf_PLAT415_complex12           
;
PROBLEM: Short Inter D-H..H-X       H10    ..  H3      ..       1.73 Ang.  
RESPONSE: Atoms H3,H2,H2a1 are fixed as a part of disordered solvent molecules
(Methanol)
;
_vrf_PLAT420_complex12           
;
PROBLEM: D-H Without Acceptor      >O2A    -- >H2A1   ...     Please Check 
RESPONSE: Disordered solvent molecules (Methanol)
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H46 Fe2 N8 O2, 3(F6 P), 2.758(C H4 O)'
_chemical_formula_sum            'C60.76 H57.03 F18 Fe2 N8 O4.76 P3'
_chemical_formula_weight         1522.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6742(19)
_cell_length_b                   13.311(3)
_cell_length_c                   13.419(3)
_cell_angle_alpha                67.90(3)
_cell_angle_beta                 78.59(3)
_cell_angle_gamma                89.36(3)
_cell_volume                     1565.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19445
_cell_measurement_theta_min      6.1160
_cell_measurement_theta_max      79.6090

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             775
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.425
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27857
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.698
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5707
_reflns_number_gt                5490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+0.8372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5707
_refine_ls_number_parameters     498
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.177
_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
Fe1 Fe 0.53961(3) 1.12387(3) 0.46042(3) 0.02246(13) Uani 1 1 d . . . . .
O1 O 0.41376(16) 1.02094(14) 0.42885(13) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.49982(19) 0.85725(17) 0.39021(16) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.5728(2) 0.72494(16) 0.57088(16) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.6082(2) 1.15785(16) 0.29384(15) 0.0261(4) Uani 1 1 d . . . . .
N4 N 0.73888(19) 1.23175(15) 0.41007(16) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.4147(2) 1.0333(2) 0.31808(18) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.2732(2) 1.0736(2) 0.2874(2) 0.0313(5) Uani 1 1 d . . . . .
H2A H 0.2549 1.1406 0.3021 0.038 Uiso 1 1 calc R U . . .
H2B H 0.2821 1.0931 0.2074 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1464(2) 0.9921(2) 0.3485(2) 0.0294(5) Uani 1 1 d . . . . .
H3A H 0.1453 0.9635 0.4283 0.035 Uiso 1 1 calc R U . . .
H3B H 0.1560 0.9303 0.3242 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0070(3) 1.0428(2) 0.3287(2) 0.0355(6) Uani 1 1 d . . . . .
H4A H -0.0067 1.1001 0.3592 0.043 Uiso 1 1 calc R U . . .
H4B H 0.0116 1.0774 0.2485 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1188(3) 0.9590(2) 0.3812(3) 0.0403(6) Uani 1 1 d . . . . .
H5A H -0.1073 0.9035 0.3493 0.060 Uiso 1 1 calc R U . . .
H5B H -0.2060 0.9950 0.3675 0.060 Uiso 1 1 calc R U . . .
H5C H -0.1240 0.9247 0.4607 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4516(2) 0.9262(2) 0.30609(19) 0.0294(5) Uani 1 1 d . . . . .
C7 C 0.4461(3) 0.8991(2) 0.2146(2) 0.0380(6) Uani 1 1 d . . . . .
H7 H 0.4075 0.9469 0.1557 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4968(3) 0.8035(3) 0.2113(2) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.4931 0.7854 0.1498 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5543(3) 0.7319(2) 0.2982(2) 0.0362(6) Uani 1 1 d . . . . .
C10 C 0.6145(3) 0.6315(3) 0.3030(3) 0.0436(7) Uani 1 1 d . . . . .
H10 H 0.621(4) 0.611(3) 0.242(3) 0.052 Uiso 1 1 d . U . . .
C11 C 0.6626(3) 0.5675(2) 0.3920(3) 0.0424(6) Uani 1 1 d . . . . .
H11 H 0.7048 0.5028 0.3919 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6518(3) 0.5947(2) 0.4869(2) 0.0360(6) Uani 1 1 d . . . . .
C13 C 0.6914(3) 0.5282(2) 0.5851(3) 0.0405(6) Uani 1 1 d . . . . .
H13 H 0.7340 0.4622 0.5903 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6680(3) 0.5593(2) 0.6728(2) 0.0389(6) Uani 1 1 d . . . . .
H14 H 0.6921 0.5141 0.7401 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6085(3) 0.6582(2) 0.6634(2) 0.0323(5) Uani 1 1 d . . . . .
H15 H 0.5929 0.6785 0.7253 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5488(2) 0.7622(2) 0.3880(2) 0.0290(5) Uani 1 1 d . . . . .
C17 C 0.5940(2) 0.6923(2) 0.4847(2) 0.0292(5) Uani 1 1 d . . . . .
C18 C 0.5358(2) 1.1168(2) 0.24184(19) 0.0296(5) Uani 1 1 d . . . . .
C19 C 0.5732(3) 1.1477(3) 0.1269(2) 0.0404(6) Uani 1 1 d . . . . .
H19 H 0.5192 1.1194 0.0902 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6888(3) 1.2193(3) 0.0686(2) 0.0428(7) Uani 1 1 d . . . . .
H20 H 0.7148 1.2408 -0.0090 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7695(3) 1.2614(2) 0.1231(2) 0.0360(6) Uani 1 1 d . . . . .
C22 C 0.8929(3) 1.3351(2) 0.0711(2) 0.0433(7) Uani 1 1 d . . . . .
H22 H 0.9273 1.3579 -0.0060 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9613(3) 1.3727(2) 0.1307(2) 0.0443(7) Uani 1 1 d . . . . .
H23 H 1.0432 1.4211 0.0944 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9127(3) 1.3409(2) 0.2470(2) 0.0331(5) Uani 1 1 d . . . . .
C25 C 0.9791(3) 1.3767(2) 0.3130(2) 0.0371(6) Uani 1 1 d . . . . .
H25 H 1.0600 1.4266 0.2809 0.045 Uiso 1 1 calc R U . . .
C26 C 0.9263(3) 1.3391(2) 0.4241(2) 0.0342(5) Uani 1 1 d . . . . .
H26 H 0.9713 1.3616 0.4698 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8051(2) 1.26698(19) 0.4697(2) 0.0290(5) Uani 1 1 d . . . . .
H27 H 0.7689 1.2423 0.5467 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7222(2) 1.22862(19) 0.23684(19) 0.0282(5) Uani 1 1 d . . . . .
C29 C 0.7930(2) 1.26818(18) 0.29968(19) 0.0276(5) Uani 1 1 d . . . . .
P1 P 0.94993(7) 0.30077(5) 0.75361(5) 0.03119(17) Uani 1 1 d . . . . .
F1 F 0.98947(18) 0.40845(12) 0.64479(13) 0.0421(4) Uani 1 1 d . . . . .
F2 F 0.9099(2) 0.19350(14) 0.86375(16) 0.0623(6) Uani 1 1 d . . . . .
F3 F 0.81861(19) 0.35626(14) 0.79974(13) 0.0511(5) Uani 1 1 d . . . . .
F4 F 1.08227(19) 0.24570(14) 0.71013(16) 0.0541(5) Uani 1 1 d . . . . .
F5 F 1.0485(2) 0.34858(17) 0.81032(16) 0.0586(5) Uani 1 1 d . . . . .
F6 F 0.8530(2) 0.25405(18) 0.69663(17) 0.0634(5) Uani 1 1 d . . . . .
P2 P 0.40617(16) 1.43501(12) -0.00190(12) 0.0423(3) Uani 0.5 1 d . . P A 1
F7 F 0.5174(3) 1.4345(2) 0.07781(19) 0.0918(9) Uani 1 1 d . . . A 1
F8 F 0.3135(4) 1.4977(3) 0.0660(3) 0.0544(9) Uani 0.5 1 d . . P A 1
F9 F 0.5008(6) 1.3742(4) -0.0699(4) 0.0578(11) Uani 0.5 1 d . . P A 1
F10 F 0.2919(5) 1.4524(4) -0.0763(4) 0.0717(13) Uani 0.5 1 d . . P A 1
F11 F 0.3275(5) 1.3228(4) 0.0843(4) 0.0762(13) Uani 0.5 1 d . . P A 1
O3 O 0.4174(12) 1.3405(8) -0.0542(8) 0.077(3) Uani 0.379(8) 1 d . . P B 2
H3 H 0.4142 1.3302 -0.1118 0.116 Uiso 0.379(8) 1 calc R U P B 2
C31 C 0.2915(12) 1.3519(9) -0.0074(10) 0.069(3) Uani 0.379(8) 1 d . . P B 2
H31A H 0.2309 1.2863 0.0109 0.104 Uiso 0.379(8) 1 calc R U P B 2
H31B H 0.2530 1.4147 -0.0576 0.104 Uiso 0.379(8) 1 calc R U P B 2
H31C H 0.2952 1.3634 0.0600 0.104 Uiso 0.379(8) 1 calc R U P B 2
O2 O 0.3035(10) 1.1351(8) 0.0186(8) 0.087(3) Uani 0.352(7) 1 d . U P C 1
H2 H 0.3537 1.0820 0.0252 0.130 Uiso 0.352(7) 1 d R U P C 1
C30 C 0.1750(11) 1.1139(9) -0.0068(8) 0.044(2) Uani 0.352(7) 1 d . U P C 1
H30A H 0.0981 1.0995 0.0575 0.066 Uiso 0.352(7) 1 calc R U P C 1
H30B H 0.1820 1.0503 -0.0272 0.066 Uiso 0.352(7) 1 calc R U P C 1
H30C H 0.1557 1.1771 -0.0684 0.066 Uiso 0.352(7) 1 calc R U P C 1
O2A O 0.2473(4) 1.0181(3) 0.0460(3) 0.0586(12) Uani 0.648(7) 1 d . U P C 2
H2A1 H 0.3265 1.0501 0.0350 0.088 Uiso 0.648(7) 1 calc R U P C 2
C30A C 0.1746(12) 1.0795(9) -0.0267(9) 0.101(3) Uani 0.648(7) 1 d . U P C 2
H30D H 0.0773 1.0808 0.0110 0.152 Uiso 0.648(7) 1 calc R U P C 2
H30E H 0.1740 1.0493 -0.0829 0.152 Uiso 0.648(7) 1 calc R U P C 2
H30F H 0.2190 1.1537 -0.0616 0.152 Uiso 0.648(7) 1 calc R U P C 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
Fe1 O1 2.0535(19) . ?
Fe1 O1 2.0536(18) 2_676 ?
Fe1 N3 2.074(2) . ?
Fe1 N1 2.074(2) 2_676 ?
Fe1 N2 2.215(2) 2_676 ?
Fe1 N4 2.248(2) . ?
O1 C1 1.431(3) . ?
O1 Fe1 2.0536(18) 2_676 ?
N1 C6 1.324(3) . ?
N1 C16 1.355(3) . ?
N1 Fe1 2.074(2) 2_676 ?
N2 C15 1.335(3) . ?
N2 C17 1.361(3) . ?
N2 Fe1 2.215(2) 2_676 ?
N3 C18 1.329(3) . ?
N3 C28 1.355(3) . ?
N4 C27 1.328(3) . ?
N4 C29 1.365(3) . ?
C1 C6 1.524(4) . ?
C1 C18 1.534(3) . ?
C1 C2 1.540(3) . ?
C2 C3 1.522(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.527(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.523(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.415(4) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(4) . ?
C8 H8 0.9500 . ?
C9 C16 1.399(4) . ?
C9 C10 1.435(4) . ?
C10 C11 1.347(5) . ?
C10 H10 0.95(4) . ?
C11 C12 1.434(4) . ?
C11 H11 0.9500 . ?
C12 C17 1.401(4) . ?
C12 C13 1.406(4) . ?
C13 C14 1.367(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.431(4) . ?
C18 C19 1.409(3) . ?
C19 C20 1.374(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(4) . ?
C20 H20 0.9500 . ?
C21 C28 1.398(3) . ?
C21 C22 1.434(4) . ?
C22 C23 1.359(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.433(4) . ?
C23 H23 0.9500 . ?
C24 C29 1.402(3) . ?
C24 C25 1.405(4) . ?
C25 C26 1.369(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.424(4) . ?
P1 F6 1.5828(19) . ?
P1 F4 1.5881(18) . ?
P1 F1 1.5968(17) . ?
P1 F3 1.5984(17) . ?
P1 F5 1.5995(19) . ?
P1 F2 1.6036(19) . ?
P2 F11 1.589(5) . ?
P2 F10 1.591(4) . ?
P2 F9 1.592(5) . ?
P2 F8 1.601(4) . ?
P2 F7 1.659(3) . ?
P2 F7 1.733(3) 2_685 ?
P2 P2 2.543(3) 2_685 ?
F7 P2 1.733(3) 2_685 ?
O3 C31 1.291(15) . ?
O3 H3 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O2 C30 1.410(13) . ?
O2 H2 0.8400 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O2A C30A 1.331(11) . ?
O2A H2A1 0.8400 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

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
O1 Fe1 O1 81.44(7) . 2_676 ?
O1 Fe1 N3 75.52(8) . . ?
O1 Fe1 N3 118.57(8) 2_676 . ?
O1 Fe1 N1 121.90(8) . 2_676 ?
O1 Fe1 N1 75.24(8) 2_676 2_676 ?
N3 Fe1 N1 160.68(8) . 2_676 ?
O1 Fe1 N2 105.02(7) . 2_676 ?
O1 Fe1 N2 148.74(7) 2_676 2_676 ?
N3 Fe1 N2 92.51(8) . 2_676 ?
N1 Fe1 N2 75.56(8) 2_676 2_676 ?
O1 Fe1 N4 149.02(7) . . ?
O1 Fe1 N4 104.27(7) 2_676 . ?
N3 Fe1 N4 75.12(8) . . ?
N1 Fe1 N4 88.71(8) 2_676 . ?
N2 Fe1 N4 85.96(7) 2_676 . ?
C1 O1 Fe1 120.42(14) . . ?
C1 O1 Fe1 120.28(15) . 2_676 ?
Fe1 O1 Fe1 98.56(7) . 2_676 ?
C6 N1 C16 120.6(2) . . ?
C6 N1 Fe1 119.99(17) . 2_676 ?
C16 N1 Fe1 118.01(16) . 2_676 ?
C15 N2 C17 117.2(2) . . ?
C15 N2 Fe1 129.48(18) . 2_676 ?
C17 N2 Fe1 113.00(15) . 2_676 ?
C18 N3 C28 120.1(2) . . ?
C18 N3 Fe1 120.50(15) . . ?
C28 N3 Fe1 119.19(17) . . ?
C27 N4 C29 117.5(2) . . ?
C27 N4 Fe1 130.08(16) . . ?
C29 N4 Fe1 112.37(16) . . ?
O1 C1 C6 108.44(19) . . ?
O1 C1 C18 108.20(19) . . ?
C6 C1 C18 106.00(19) . . ?
O1 C1 C2 110.24(19) . . ?
C6 C1 C2 114.1(2) . . ?
C18 C1 C2 109.60(19) . . ?
C3 C2 C1 114.7(2) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 112.1(2) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 112.2(2) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 119.9(2) . . ?
N1 C6 C1 113.3(2) . . ?
C7 C6 C1 126.7(2) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C16 C9 C8 115.8(3) . . ?
C16 C9 C10 118.1(3) . . ?
C8 C9 C10 126.1(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 120(2) . . ?
C9 C10 H10 119(2) . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C17 C12 C13 116.8(3) . . ?
C17 C12 C11 118.7(3) . . ?
C13 C12 C11 124.6(3) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.9(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C14 122.5(3) . . ?
N2 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N1 C16 C9 123.1(2) . . ?
N1 C16 C17 115.9(2) . . ?
C9 C16 C17 121.1(2) . . ?
N2 C17 C12 124.2(2) . . ?
N2 C17 C16 116.4(2) . . ?
C12 C17 C16 119.3(2) . . ?
N3 C18 C19 121.0(2) . . ?
N3 C18 C1 114.1(2) . . ?
C19 C18 C1 124.9(2) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C28 C21 C20 116.4(2) . . ?
C28 C21 C22 118.3(3) . . ?
C20 C21 C22 125.3(2) . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C29 C24 C25 117.2(2) . . ?
C29 C24 C23 118.7(3) . . ?
C25 C24 C23 124.1(2) . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
N4 C27 C26 122.9(2) . . ?
N4 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N3 C28 C21 122.7(2) . . ?
N3 C28 C29 116.1(2) . . ?
C21 C28 C29 121.2(2) . . ?
N4 C29 C24 123.5(2) . . ?
N4 C29 C28 117.0(2) . . ?
C24 C29 C28 119.6(2) . . ?
F6 P1 F4 90.86(12) . . ?
F6 P1 F1 90.21(11) . . ?
F4 P1 F1 90.39(10) . . ?
F6 P1 F3 90.46(12) . . ?
F4 P1 F3 178.57(11) . . ?
F1 P1 F3 90.15(9) . . ?
F6 P1 F5 179.58(12) . . ?
F4 P1 F5 88.99(11) . . ?
F1 P1 F5 89.39(11) . . ?
F3 P1 F5 89.69(11) . . ?
F6 P1 F2 90.27(12) . . ?
F4 P1 F2 90.08(10) . . ?
F1 P1 F2 179.32(11) . . ?
F3 P1 F2 89.36(10) . . ?
F5 P1 F2 90.12(12) . . ?
F11 P2 F10 91.9(3) . . ?
F11 P2 F9 91.0(3) . . ?
F10 P2 F9 90.7(2) . . ?
F11 P2 F8 89.8(2) . . ?
F10 P2 F8 89.9(2) . . ?
F9 P2 F8 178.9(3) . . ?
F11 P2 F7 92.3(2) . . ?
F10 P2 F7 171.2(2) . . ?
F9 P2 F7 96.9(2) . . ?
F8 P2 F7 82.36(19) . . ?
F11 P2 F7 170.1(2) . 2_685 ?
F10 P2 F7 91.7(2) . 2_685 ?
F9 P2 F7 98.2(2) . 2_685 ?
F8 P2 F7 80.93(19) . 2_685 ?
F7 P2 F7 82.88(14) . 2_685 ?
F11 P2 P2 134.3(2) . 2_685 ?
F10 P2 P2 131.7(2) . 2_685 ?
F9 P2 P2 100.1(2) . 2_685 ?
F8 P2 P2 78.81(17) . 2_685 ?
P2 F7 P2 97.13(14) . 2_685 ?
C31 O3 H3 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O2 H2 109.7 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30A O2A H2A1 109.5 . . ?
O2A C30A H30D 109.5 . . ?
O2A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
O2A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
Fe1 O1 C1 C6 123.63(16) . . . . ?
Fe1 O1 C1 C6 0.8(2) 2_676 . . . ?
Fe1 O1 C1 C18 9.1(2) . . . . ?
Fe1 O1 C1 C18 -113.78(18) 2_676 . . . ?
Fe1 O1 C1 C2 -110.76(18) . . . . ?
Fe1 O1 C1 C2 126.39(17) 2_676 . . . ?
O1 C1 C2 C3 -67.6(3) . . . . ?
C6 C1 C2 C3 54.7(3) . . . . ?
C18 C1 C2 C3 173.4(2) . . . . ?
C1 C2 C3 C4 170.7(2) . . . . ?
C2 C3 C4 C5 174.8(2) . . . . ?
C16 N1 C6 C7 2.3(3) . . . . ?
Fe1 N1 C6 C7 -163.91(17) 2_676 . . . ?
C16 N1 C6 C1 -174.29(19) . . . . ?
Fe1 N1 C6 C1 19.5(3) 2_676 . . . ?
O1 C1 C6 N1 -12.4(3) . . . . ?
C18 C1 C6 N1 103.6(2) . . . . ?
C2 C1 C6 N1 -135.7(2) . . . . ?
O1 C1 C6 C7 171.3(2) . . . . ?
C18 C1 C6 C7 -72.7(3) . . . . ?
C2 C1 C6 C7 48.0(3) . . . . ?
N1 C6 C7 C8 -2.9(4) . . . . ?
C1 C6 C7 C8 173.2(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C16 3.2(4) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C16 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C11 -177.9(3) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C10 C11 C12 C17 -2.3(4) . . . . ?
C10 C11 C12 C13 175.6(3) . . . . ?
C17 C12 C13 C14 2.0(4) . . . . ?
C11 C12 C13 C14 -175.9(2) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C17 N2 C15 C14 1.2(3) . . . . ?
Fe1 N2 C15 C14 173.69(18) 2_676 . . . ?
C13 C14 C15 N2 -0.1(4) . . . . ?
C6 N1 C16 C9 1.2(3) . . . . ?
Fe1 N1 C16 C9 167.74(18) 2_676 . . . ?
C6 N1 C16 C17 -178.0(2) . . . . ?
Fe1 N1 C16 C17 -11.5(3) 2_676 . . . ?
C8 C9 C16 N1 -4.0(4) . . . . ?
C10 C9 C16 N1 177.1(2) . . . . ?
C8 C9 C16 C17 175.3(2) . . . . ?
C10 C9 C16 C17 -3.7(4) . . . . ?
C15 N2 C17 C12 -0.7(3) . . . . ?
Fe1 N2 C17 C12 -174.43(19) 2_676 . . . ?
C15 N2 C17 C16 177.0(2) . . . . ?
Fe1 N2 C17 C16 3.3(3) 2_676 . . . ?
C13 C12 C17 N2 -0.9(4) . . . . ?
C11 C12 C17 N2 177.2(2) . . . . ?
C13 C12 C17 C16 -178.6(2) . . . . ?
C11 C12 C17 C16 -0.5(4) . . . . ?
N1 C16 C17 N2 4.9(3) . . . . ?
C9 C16 C17 N2 -174.4(2) . . . . ?
N1 C16 C17 C12 -177.2(2) . . . . ?
C9 C16 C17 C12 3.5(3) . . . . ?
C28 N3 C18 C19 -1.6(4) . . . . ?
Fe1 N3 C18 C19 173.7(2) . . . . ?
C28 N3 C18 C1 176.8(2) . . . . ?
Fe1 N3 C18 C1 -7.9(3) . . . . ?
O1 C1 C18 N3 -0.7(3) . . . . ?
C6 C1 C18 N3 -116.8(2) . . . . ?
C2 C1 C18 N3 119.6(2) . . . . ?
O1 C1 C18 C19 177.7(2) . . . . ?
C6 C1 C18 C19 61.5(3) . . . . ?
C2 C1 C18 C19 -62.1(3) . . . . ?
N3 C18 C19 C20 1.7(4) . . . . ?
C1 C18 C19 C20 -176.6(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C28 -1.9(4) . . . . ?
C19 C20 C21 C22 179.0(3) . . . . ?
C28 C21 C22 C23 -0.6(4) . . . . ?
C20 C21 C22 C23 178.5(3) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C29 0.9(4) . . . . ?
C22 C23 C24 C25 179.7(3) . . . . ?
C29 C24 C25 C26 0.6(4) . . . . ?
C23 C24 C25 C26 -178.2(3) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C29 N4 C27 C26 0.1(3) . . . . ?
Fe1 N4 C27 C26 -176.76(17) . . . . ?
C25 C26 C27 N4 0.8(4) . . . . ?
C18 N3 C28 C21 -0.3(4) . . . . ?
Fe1 N3 C28 C21 -175.63(18) . . . . ?
C18 N3 C28 C29 180.0(2) . . . . ?
Fe1 N3 C28 C29 4.7(3) . . . . ?
C20 C21 C28 N3 2.0(4) . . . . ?
C22 C21 C28 N3 -178.8(2) . . . . ?
C20 C21 C28 C29 -178.3(2) . . . . ?
C22 C21 C28 C29 0.9(4) . . . . ?
C27 N4 C29 C24 -0.7(3) . . . . ?
Fe1 N4 C29 C24 176.70(18) . . . . ?
C27 N4 C29 C28 179.1(2) . . . . ?
Fe1 N4 C29 C28 -3.5(2) . . . . ?
C25 C24 C29 N4 0.4(4) . . . . ?
C23 C24 C29 N4 179.2(2) . . . . ?
C25 C24 C29 C28 -179.5(2) . . . . ?
C23 C24 C29 C28 -0.6(4) . . . . ?
N3 C28 C29 N4 -0.4(3) . . . . ?
C21 C28 C29 N4 179.9(2) . . . . ?
N3 C28 C29 C24 179.4(2) . . . . ?
C21 C28 C29 C24 -0.3(3) . . . . ?
F11 P2 F7 P2 -171.3(2) . . . 2_685 ?
F9 P2 F7 P2 97.4(2) . . . 2_685 ?
F8 P2 F7 P2 -81.8(2) . . . 2_685 ?
F7 P2 F7 P2 0.000(1) 2_685 . . 2_685 ?

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1857316'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data n735 Compound 3
#Linda JW Shimon
#Kaiji Shen, Ronny Neumann

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H27 Cu N5, 2(F6 P)'
_chemical_formula_sum            'C31 H27 Cu F12 N5 P2'
_chemical_formula_weight         823.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.57750(10)
_cell_length_b                   13.19210(10)
_cell_length_c                   16.69720(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1160(10)
_cell_angle_gamma                90
_cell_volume                     3178.84(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24205
_cell_measurement_theta_min      5.0380
_cell_measurement_theta_max      79.5920

_exptl_crystal_description       prism
_exptl_crystal_colour            blue-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.878
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.868
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41621
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.288
_diffrn_reflns_theta_max         80.139
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6869
_reflns_number_gt                6376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+3.6431P] 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         6869
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CU01 Cu 0.73989(2) 0.33812(3) 0.46809(2) 0.02305(12) Uani 1 1 d . . . . .
N5 N 0.87729(15) 0.39271(17) 0.53366(13) 0.0316(5) Uani 1 1 d . . . . .
N4 N 0.70389(13) 0.47199(15) 0.41273(12) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.78293(13) 0.30679(15) 0.36219(12) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.68510(14) 0.35075(15) 0.57230(12) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.72667(14) 0.19026(15) 0.48891(12) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.67750(17) 0.4290(2) 0.62059(15) 0.0292(5) Uani 1 1 d . . . . .
H1 H 0.704574 0.491777 0.608835 0.035 Uiso 1 1 calc R U . . .
C2 C 0.63102(19) 0.4226(2) 0.68840(16) 0.0340(5) Uani 1 1 d . . . . .
H2 H 0.627812 0.479931 0.722354 0.041 Uiso 1 1 calc R U . . .
C3 C 0.59006(19) 0.3326(2) 0.70534(16) 0.0348(6) Uani 1 1 d . . . . .
H3 H 0.556253 0.328065 0.749861 0.042 Uiso 1 1 calc R U . . .
C4 C 0.59850(17) 0.2472(2) 0.65641(15) 0.0301(5) Uani 1 1 d . . . . .
C5 C 0.64887(16) 0.25964(19) 0.59159(14) 0.0260(5) Uani 1 1 d . . . . .
C6 C 0.56079(19) 0.1489(2) 0.66933(17) 0.0350(6) Uani 1 1 d . . . . .
H6 H 0.525634 0.139591 0.712522 0.042 Uiso 1 1 calc R U . . .
C7 C 0.57443(18) 0.0691(2) 0.62096(17) 0.0340(6) Uani 1 1 d . . . . .
H7 H 0.546509 0.005652 0.629522 0.041 Uiso 1 1 calc R U . . .
C8 C 0.63041(17) 0.0790(2) 0.55705(15) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.66767(16) 0.17427(18) 0.54376(15) 0.0258(5) Uani 1 1 d . . . . .
C10 C 0.65303(18) -0.0006(2) 0.50754(17) 0.0329(5) Uani 1 1 d . . . . .
H10 H 0.626701 -0.065842 0.512037 0.039 Uiso 1 1 calc R U . . .
C11 C 0.71334(18) 0.01599(19) 0.45247(16) 0.0305(5) Uani 1 1 d . . . . .
H11 H 0.729381 -0.038136 0.419577 0.037 Uiso 1 1 calc R U . . .
C12 C 0.75137(17) 0.11332(18) 0.44483(15) 0.0263(5) Uani 1 1 d . . . . .
C13 C 0.82772(17) 0.13024(19) 0.39407(15) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.831809 0.068067 0.360496 0.032 Uiso 1 1 calc R U . . .
C14 C 0.81489(16) 0.21967(18) 0.33728(14) 0.0244(4) Uani 1 1 d . . . . .
C15 C 0.84365(17) 0.21194(19) 0.25988(15) 0.0281(5) Uani 1 1 d . . . . .
H15 H 0.862893 0.148323 0.241411 0.034 Uiso 1 1 calc R U . . .
C16 C 0.84378(17) 0.2957(2) 0.21178(15) 0.0280(5) Uani 1 1 d . . . . .
H16 H 0.866141 0.291161 0.161138 0.034 Uiso 1 1 calc R U . . .
C17 C 0.81054(15) 0.38896(19) 0.23761(14) 0.0249(5) Uani 1 1 d . . . . .
C18 C 0.77817(15) 0.38918(18) 0.31267(13) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.80697(17) 0.48131(19) 0.19195(14) 0.0279(5) Uani 1 1 d . . . . .
H19 H 0.832137 0.483013 0.142501 0.034 Uiso 1 1 calc R U . . .
C20 C 0.76812(17) 0.56639(19) 0.21840(14) 0.0277(5) Uani 1 1 d . . . . .
H20 H 0.766357 0.626638 0.187052 0.033 Uiso 1 1 calc R U . . .
C21 C 0.72978(15) 0.56665(18) 0.29281(14) 0.0252(5) Uani 1 1 d . . . . .
C22 C 0.73680(15) 0.47868(17) 0.34029(13) 0.0226(4) Uani 1 1 d . . . . .
C23 C 0.68451(17) 0.65083(18) 0.32178(15) 0.0275(5) Uani 1 1 d . . . . .
H23 H 0.679468 0.712795 0.292490 0.033 Uiso 1 1 calc R U . . .
C24 C 0.64796(18) 0.64202(19) 0.39268(16) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.615221 0.697162 0.411858 0.035 Uiso 1 1 calc R U . . .
C25 C 0.65903(17) 0.55111(18) 0.43698(15) 0.0272(5) Uani 1 1 d . . . . .
H25 H 0.633415 0.546247 0.486097 0.033 Uiso 1 1 calc R U . . .
C26 C 0.92155(17) 0.14100(19) 0.45120(16) 0.0287(5) Uani 1 1 d . . . . .
H26A H 0.920672 0.204928 0.482139 0.034 Uiso 1 1 calc R U . . .
H26B H 0.927325 0.084361 0.490493 0.034 Uiso 1 1 calc R U . . .
C27 C 1.00648(18) 0.1411(2) 0.40704(17) 0.0343(6) Uani 1 1 d . . . . .
H27A H 0.999659 0.196097 0.366263 0.041 Uiso 1 1 calc R U . . .
H27B H 1.008862 0.076050 0.377895 0.041 Uiso 1 1 calc R U . . .
C28 C 1.09788(19) 0.1558(2) 0.46319(19) 0.0376(6) Uani 1 1 d . . . . .
H28A H 1.100655 0.106911 0.508443 0.045 Uiso 1 1 calc R U . . .
H28B H 1.149840 0.140335 0.432859 0.045 Uiso 1 1 calc R U . . .
C29 C 1.1104(2) 0.2613(3) 0.4973(2) 0.0472(7) Uani 1 1 d . . . . .
H29A H 1.106151 0.310409 0.452935 0.071 Uiso 1 1 calc R U . . .
H29B H 1.171369 0.266749 0.530392 0.071 Uiso 1 1 calc R U . . .
H29C H 1.061955 0.275389 0.530923 0.071 Uiso 1 1 calc R U . . .
C30 C 0.94192(18) 0.4225(2) 0.57401(17) 0.0336(5) Uani 1 1 d . . . . .
C31 C 1.0246(2) 0.4593(3) 0.6241(2) 0.0488(8) Uani 1 1 d . . . . .
H31A H 1.079185 0.442247 0.598587 0.073 Uiso 1 1 calc R U . . .
H31B H 1.029827 0.427423 0.677528 0.073 Uiso 1 1 calc R U . . .
H31C H 1.020623 0.533005 0.629872 0.073 Uiso 1 1 calc R U . . .
P1 P 0.11493(5) 0.35921(5) 0.23376(5) 0.03633(18) Uani 1 1 d . . . . .
F8 F 0.18869(17) 0.3150(2) 0.30224(16) 0.0744(7) Uani 1 1 d . . . . .
F12 F 0.19049(18) 0.3715(2) 0.17481(16) 0.0719(7) Uani 1 1 d . . . . .
F9 F 0.0940(2) 0.24681(17) 0.20102(15) 0.0714(7) Uani 1 1 d . . . . .
F10 F 0.03907(18) 0.4009(2) 0.16393(15) 0.0744(7) Uani 1 1 d . . . . .
F11 F 0.13566(18) 0.47140(15) 0.26667(15) 0.0659(6) Uani 1 1 d . . . . .
F7 F 0.03637(14) 0.34739(15) 0.29080(13) 0.0531(5) Uani 1 1 d . . . . .
P2 P 0.45498(4) 0.28397(5) 0.39793(4) 0.02693(15) Uani 1 1 d . . . . .
F5 F 0.56090(11) 0.26707(13) 0.38339(10) 0.0380(4) Uani 1 1 d . . . . .
F3 F 0.35100(11) 0.30167(15) 0.41291(10) 0.0431(4) Uani 1 1 d . . . . .
F1 F 0.47366(12) 0.22120(14) 0.48039(10) 0.0419(4) Uani 1 1 d . . . . .
F4 F 0.42640(13) 0.18131(14) 0.34994(11) 0.0465(4) Uani 1 1 d . . . . .
F2 F 0.48602(13) 0.38509(14) 0.44608(13) 0.0517(5) Uani 1 1 d . . . . .
F6 F 0.43496(14) 0.34442(15) 0.31475(12) 0.0496(5) 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
CU01 N2 1.995(2) . ?
CU01 N3 2.001(2) . ?
CU01 N1 2.021(2) . ?
CU01 N4 2.028(2) . ?
CU01 N5 2.261(2) . ?
N5 C30 1.148(4) . ?
N4 C25 1.325(3) . ?
N4 C22 1.366(3) . ?
N3 C14 1.329(3) . ?
N3 C18 1.361(3) . ?
N1 C1 1.324(3) . ?
N1 C5 1.369(3) . ?
N2 C12 1.333(3) . ?
N2 C9 1.358(3) . ?
C1 C2 1.402(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 C6 1.436(4) . ?
C5 C9 1.429(3) . ?
C6 C7 1.359(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.438(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 C10 1.403(4) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.508(3) . ?
C13 C14 1.509(3) . ?
C13 C26 1.560(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.417(3) . ?
C15 C16 1.366(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 C19 1.434(3) . ?
C18 C22 1.431(3) . ?
C19 C20 1.359(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.433(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(3) . ?
C21 C23 1.412(3) . ?
C23 C24 1.370(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.528(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.505(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.449(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P1 F8 1.567(2) . ?
P1 F12 1.586(2) . ?
P1 F10 1.588(2) . ?
P1 F11 1.593(2) . ?
P1 F9 1.595(2) . ?
P1 F7 1.597(2) . ?
P2 F3 1.5881(17) . ?
P2 F2 1.5900(18) . ?
P2 F6 1.5924(18) . ?
P2 F1 1.5967(17) . ?
P2 F4 1.5987(18) . ?
P2 F5 1.6120(16) . ?

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
N2 CU01 N3 90.12(8) . . ?
N2 CU01 N1 82.58(8) . . ?
N3 CU01 N1 171.48(8) . . ?
N2 CU01 N4 154.91(8) . . ?
N3 CU01 N4 82.55(8) . . ?
N1 CU01 N4 102.26(8) . . ?
N2 CU01 N5 109.13(8) . . ?
N3 CU01 N5 97.29(8) . . ?
N1 CU01 N5 89.29(8) . . ?
N4 CU01 N5 95.62(8) . . ?
C30 N5 CU01 172.5(2) . . ?
C25 N4 C22 118.0(2) . . ?
C25 N4 CU01 130.83(17) . . ?
C22 N4 CU01 111.06(15) . . ?
C14 N3 C18 119.4(2) . . ?
C14 N3 CU01 128.52(17) . . ?
C18 N3 CU01 112.11(15) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 CU01 131.74(17) . . ?
C5 N1 CU01 110.03(16) . . ?
C12 N2 C9 120.0(2) . . ?
C12 N2 CU01 127.44(17) . . ?
C9 N2 CU01 110.81(16) . . ?
N1 C1 C2 122.5(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 C6 118.4(2) . . ?
C3 C4 C6 124.6(2) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 C9 116.7(2) . . ?
C4 C5 C9 120.2(2) . . ?
C7 C6 C4 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C4 C6 H6 119.4 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C10 116.7(2) . . ?
C9 C8 C7 118.2(2) . . ?
C10 C8 C7 125.1(2) . . ?
N2 C9 C8 122.9(2) . . ?
N2 C9 C5 116.4(2) . . ?
C8 C9 C5 120.7(2) . . ?
C11 C10 C8 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C8 C10 H10 120.0 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C12 C11 120.2(2) . . ?
N2 C12 C13 118.4(2) . . ?
C11 C12 C13 121.1(2) . . ?
C12 C13 C14 115.7(2) . . ?
C12 C13 C26 108.8(2) . . ?
C14 C13 C26 109.5(2) . . ?
C12 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C26 C13 H13 107.5 . . ?
N3 C14 C15 120.6(2) . . ?
N3 C14 C13 119.8(2) . . ?
C15 C14 C13 119.4(2) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 116.7(2) . . ?
C18 C17 C19 118.8(2) . . ?
C16 C17 C19 124.5(2) . . ?
N3 C18 C17 123.2(2) . . ?
N3 C18 C22 116.8(2) . . ?
C17 C18 C22 120.0(2) . . ?
C20 C19 C17 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C17 C19 H19 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C23 117.3(2) . . ?
C22 C21 C20 118.9(2) . . ?
C23 C21 C20 123.9(2) . . ?
N4 C22 C21 123.2(2) . . ?
N4 C22 C18 116.7(2) . . ?
C21 C22 C18 120.1(2) . . ?
C24 C23 C21 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C21 C23 H23 120.4 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N4 C25 C24 122.4(2) . . ?
N4 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C13 113.9(2) . . ?
C27 C26 H26A 108.8 . . ?
C13 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C13 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 113.5(2) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 113.5(2) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 179.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F8 P1 F12 91.48(15) . . ?
F8 P1 F10 178.38(16) . . ?
F12 P1 F10 88.94(15) . . ?
F8 P1 F11 90.97(15) . . ?
F12 P1 F11 90.26(13) . . ?
F10 P1 F11 90.59(15) . . ?
F8 P1 F9 88.99(15) . . ?
F12 P1 F9 89.90(14) . . ?
F10 P1 F9 89.45(15) . . ?
F11 P1 F9 179.84(15) . . ?
F8 P1 F7 90.26(13) . . ?
F12 P1 F7 178.21(14) . . ?
F10 P1 F7 89.31(13) . . ?
F11 P1 F7 90.12(11) . . ?
F9 P1 F7 89.72(13) . . ?
F3 P2 F2 90.39(10) . . ?
F3 P2 F6 90.13(10) . . ?
F2 P2 F6 91.43(12) . . ?
F3 P2 F1 89.47(9) . . ?
F2 P2 F1 89.85(11) . . ?
F6 P2 F1 178.67(12) . . ?
F3 P2 F4 90.95(10) . . ?
F2 P2 F4 178.56(11) . . ?
F6 P2 F4 89.10(11) . . ?
F1 P2 F4 89.63(10) . . ?
F3 P2 F5 179.35(11) . . ?
F2 P2 F5 88.97(9) . . ?
F6 P2 F5 89.97(10) . . ?
F1 P2 F5 90.45(9) . . ?
F4 P2 F5 89.70(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -2.4(4) . . . . ?
CU01 N1 C1 C2 175.78(19) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C4 C6 178.4(2) . . . . ?
C1 N1 C5 C4 4.8(3) . . . . ?
CU01 N1 C5 C4 -173.80(19) . . . . ?
C1 N1 C5 C9 -172.9(2) . . . . ?
CU01 N1 C5 C9 8.5(3) . . . . ?
C3 C4 C5 N1 -3.4(4) . . . . ?
C6 C4 C5 N1 177.8(2) . . . . ?
C3 C4 C5 C9 174.2(2) . . . . ?
C6 C4 C5 C9 -4.6(3) . . . . ?
C5 C4 C6 C7 1.0(4) . . . . ?
C3 C4 C6 C7 -177.8(3) . . . . ?
C4 C6 C7 C8 2.6(4) . . . . ?
C6 C7 C8 C9 -2.5(4) . . . . ?
C6 C7 C8 C10 175.8(3) . . . . ?
C12 N2 C9 C8 0.1(3) . . . . ?
CU01 N2 C9 C8 166.12(18) . . . . ?
C12 N2 C9 C5 176.6(2) . . . . ?
CU01 N2 C9 C5 -17.3(2) . . . . ?
C10 C8 C9 N2 -3.2(4) . . . . ?
C7 C8 C9 N2 175.2(2) . . . . ?
C10 C8 C9 C5 -179.6(2) . . . . ?
C7 C8 C9 C5 -1.2(3) . . . . ?
N1 C5 C9 N2 5.9(3) . . . . ?
C4 C5 C9 N2 -171.9(2) . . . . ?
N1 C5 C9 C8 -177.5(2) . . . . ?
C4 C5 C9 C8 4.8(3) . . . . ?
C9 C8 C10 C11 3.6(4) . . . . ?
C7 C8 C10 C11 -174.8(2) . . . . ?
C8 C10 C11 C12 -1.0(4) . . . . ?
C9 N2 C12 C11 2.7(3) . . . . ?
CU01 N2 C12 C11 -160.80(18) . . . . ?
C9 N2 C12 C13 -170.8(2) . . . . ?
CU01 N2 C12 C13 25.7(3) . . . . ?
C10 C11 C12 N2 -2.3(4) . . . . ?
C10 C11 C12 C13 171.1(2) . . . . ?
N2 C12 C13 C14 -53.3(3) . . . . ?
C11 C12 C13 C14 133.3(2) . . . . ?
N2 C12 C13 C26 70.4(3) . . . . ?
C11 C12 C13 C26 -103.0(3) . . . . ?
C18 N3 C14 C15 -0.2(3) . . . . ?
CU01 N3 C14 C15 -179.12(16) . . . . ?
C18 N3 C14 C13 175.1(2) . . . . ?
CU01 N3 C14 C13 -3.9(3) . . . . ?
C12 C13 C14 N3 41.8(3) . . . . ?
C26 C13 C14 N3 -81.6(3) . . . . ?
C12 C13 C14 C15 -142.9(2) . . . . ?
C26 C13 C14 C15 93.8(3) . . . . ?
N3 C14 C15 C16 3.7(3) . . . . ?
C13 C14 C15 C16 -171.5(2) . . . . ?
C14 C15 C16 C17 -3.3(4) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C15 C16 C17 C19 -179.6(2) . . . . ?
C14 N3 C18 C17 -3.9(3) . . . . ?
CU01 N3 C18 C17 175.25(17) . . . . ?
C14 N3 C18 C22 175.5(2) . . . . ?
CU01 N3 C18 C22 -5.4(2) . . . . ?
C16 C17 C18 N3 4.1(3) . . . . ?
C19 C17 C18 N3 -176.6(2) . . . . ?
C16 C17 C18 C22 -175.2(2) . . . . ?
C19 C17 C18 C22 4.1(3) . . . . ?
C18 C17 C19 C20 -3.8(3) . . . . ?
C16 C17 C19 C20 175.4(2) . . . . ?
C17 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 3.0(3) . . . . ?
C19 C20 C21 C23 -176.8(2) . . . . ?
C25 N4 C22 C21 3.5(3) . . . . ?
CU01 N4 C22 C21 -173.76(17) . . . . ?
C25 N4 C22 C18 -175.0(2) . . . . ?
CU01 N4 C22 C18 7.7(2) . . . . ?
C23 C21 C22 N4 -1.3(3) . . . . ?
C20 C21 C22 N4 178.9(2) . . . . ?
C23 C21 C22 C18 177.2(2) . . . . ?
C20 C21 C22 C18 -2.6(3) . . . . ?
N3 C18 C22 N4 -1.7(3) . . . . ?
C17 C18 C22 N4 177.7(2) . . . . ?
N3 C18 C22 C21 179.7(2) . . . . ?
C17 C18 C22 C21 -0.9(3) . . . . ?
C22 C21 C23 C24 -1.7(3) . . . . ?
C20 C21 C23 C24 178.1(2) . . . . ?
C21 C23 C24 C25 2.4(4) . . . . ?
C22 N4 C25 C24 -2.8(4) . . . . ?
CU01 N4 C25 C24 173.89(18) . . . . ?
C23 C24 C25 N4 -0.2(4) . . . . ?
C12 C13 C26 C27 170.5(2) . . . . ?
C14 C13 C26 C27 -62.2(3) . . . . ?
C13 C26 C27 C28 177.8(2) . . . . ?
C26 C27 C28 C29 -70.7(3) . . . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1882739'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data_n728
# Crystallography: Gregory Leitus

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H30 Fe N6, 2(F6 P)'
_chemical_formula_sum            'C33 H30 F12 Fe N6 P2'
_chemical_formula_weight         856.42

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.4587(10)
_cell_length_b                   12.5513(9)
_cell_length_c                   20.0189(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.006(4)
_cell_angle_gamma                90
_cell_volume                     3363.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24103
_cell_measurement_theta_min      2.4187
_cell_measurement_theta_max      21.5800

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'Bruker KappaApex CCD'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker KappaApex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22767
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6067
_reflns_number_gt                3728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Software Bruker KappaApex CCD'
_computing_cell_refinement       'Software Bruker KappaApex CCD'
_computing_data_reduction        'Software Bruker KappaApex CCD'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+17.7790P] 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         6067
_refine_ls_number_parameters     536
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.2021
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.75009(7) 0.23596(7) 0.49575(4) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.6734(4) 0.1577(5) 0.5612(3) 0.0387(15) Uani 1 1 d . . . . .
N2 N 0.6254(4) 0.2208(4) 0.4369(3) 0.0341(13) Uani 1 1 d . . . . .
N3 N 0.8755(4) 0.2698(4) 0.5547(2) 0.0245(11) Uani 1 1 d . . . . .
N4 N 0.8210(4) 0.3052(4) 0.4264(3) 0.0299(13) Uani 1 1 d . . . . .
N5 N 0.8056(4) 0.1011(4) 0.4726(3) 0.0268(12) Uani 1 1 d . . . . .
N6 N 0.6973(4) 0.3710(4) 0.5229(3) 0.0292(13) Uani 1 1 d . . . . .
C1 C 0.5752(5) 0.1499(5) 0.5381(4) 0.0379(17) Uani 1 1 d . . . . .
C2 C 0.7023(6) 0.1052(6) 0.6196(4) 0.0464(19) Uani 1 1 d . . . . .
H2 H 0.7717 0.0994 0.6336 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6356(6) 0.0595(7) 0.6600(4) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.6591 0.0279 0.7018 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5381(7) 0.0609(7) 0.6388(5) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.4921 0.0330 0.6672 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5023(5) 0.1015(6) 0.5773(4) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.4035(6) 0.0965(7) 0.5483(5) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.3543 0.0662 0.5733 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3756(5) 0.1339(6) 0.4852(5) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.3071 0.1323 0.4681 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4485(6) 0.1760(6) 0.4436(4) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.4297(6) 0.2088(6) 0.3777(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.3634 0.2048 0.3563 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5033(6) 0.2469(7) 0.3422(4) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.4884 0.2707 0.2972 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6042(5) 0.2503(6) 0.3743(4) 0.0418(18) Uani 1 1 d . . . . .
C12 C 0.5488(5) 0.1840(5) 0.4733(4) 0.0336(17) Uani 1 1 d . . . . .
C13 C 0.9454(4) 0.3144(5) 0.5186(3) 0.0235(14) Uani 1 1 d . . . . .
C14 C 0.8994(5) 0.2587(5) 0.6203(3) 0.0362(17) Uani 1 1 d . . . . .
H14 H 0.8508 0.2314 0.6469 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9958(6) 0.2866(6) 0.6520(4) 0.0448(19) Uani 1 1 d . . . . .
H15 H 1.0110 0.2760 0.6989 0.054 Uiso 1 1 calc R U . . .
C16 C 1.0651(6) 0.3276(6) 0.6158(4) 0.0443(19) Uani 1 1 d . . . . .
H16 H 1.1297 0.3447 0.6368 0.053 Uiso 1 1 calc R U . . .
C17 C 1.0416(5) 0.3448(5) 0.5474(4) 0.0356(17) Uani 1 1 d . . . . .
C18 C 1.1086(5) 0.3937(6) 0.5041(5) 0.046(2) Uani 1 1 d . . . . .
H18 H 1.1744 0.4122 0.5222 0.055 Uiso 1 1 calc R U . . .
C19 C 1.0802(6) 0.4132(6) 0.4397(4) 0.045(2) Uani 1 1 d . . . . .
H19 H 1.1259 0.4459 0.4129 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9820(5) 0.3858(5) 0.4097(4) 0.0390(18) Uani 1 1 d . . . . .
C21 C 0.9445(7) 0.4075(6) 0.3428(4) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.9847 0.4435 0.3137 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8498(7) 0.3763(7) 0.3202(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.8248 0.3909 0.2749 0.065 Uiso 1 1 calc R U . . .
C23 C 0.7879(6) 0.3228(6) 0.3622(4) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.9166(5) 0.3348(5) 0.4501(3) 0.0272(14) Uani 1 1 d . . . . .
C25 C 0.6824(7) 0.2864(8) 0.3298(4) 0.062(2) Uani 1 1 d . . . . .
H25 H 0.6530 0.3514 0.3066 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6959(8) 0.2062(9) 0.2718(5) 0.077(3) Uani 1 1 d . . . . .
H26A H 0.6309 0.1965 0.2444 0.093 Uiso 1 1 calc R U . . .
H26B H 0.7434 0.2366 0.2424 0.093 Uiso 1 1 calc R U . . .
C27 C 0.7341(7) 0.0989(7) 0.2973(5) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.6889 0.0699 0.3288 0.075 Uiso 1 1 calc R U . . .
H27B H 0.8012 0.1074 0.3221 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7401(7) 0.0193(8) 0.2384(5) 0.067(3) Uani 1 1 d . . . . .
H28A H 0.6731 0.0127 0.2131 0.080 Uiso 1 1 calc R U . . .
H28B H 0.7861 0.0482 0.2074 0.080 Uiso 1 1 calc R U . . .
C29 C 0.7752(7) -0.0880(7) 0.2611(5) 0.069(3) Uani 1 1 d . . . . .
H29A H 0.8407 -0.0820 0.2871 0.103 Uiso 1 1 calc R U . . .
H29B H 0.7806 -0.1336 0.2219 0.103 Uiso 1 1 calc R U . . .
H29C H 0.7274 -0.1194 0.2892 0.103 Uiso 1 1 calc R U . . .
C30 C 0.8412(5) 0.0214(6) 0.4628(3) 0.0316(15) Uani 1 1 d . . . . .
C31 C 0.8851(6) -0.0821(6) 0.4499(4) 0.0407(18) Uani 1 1 d . . . . .
H31A H 0.8322 -0.1318 0.4330 0.061 Uiso 1 1 calc R U . . .
H31B H 0.9200 -0.1100 0.4917 0.061 Uiso 1 1 calc R U . . .
H31C H 0.9327 -0.0739 0.4164 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6638(5) 0.4488(6) 0.5377(3) 0.0321(16) Uani 1 1 d . . . . .
C33 C 0.6235(6) 0.5520(6) 0.5557(4) 0.048(2) Uani 1 1 d . . . . .
H33A H 0.6766 0.5945 0.5800 0.073 Uiso 1 1 calc R U . . .
H33B H 0.5696 0.5409 0.5842 0.073 Uiso 1 1 calc R U . . .
H33C H 0.5973 0.5898 0.5147 0.073 Uiso 1 1 calc R U . . .
P1 P 0.92265(15) -0.09980(16) 0.65913(10) 0.0393(5) Uani 1 1 d . . . . .
F1 F 1.0099(5) -0.0710(5) 0.7168(3) 0.096(2) Uani 1 1 d . . . . .
F2 F 0.8387(4) -0.1246(6) 0.6031(3) 0.097(2) Uani 1 1 d . U . . .
F3 F 0.9207(3) -0.2173(3) 0.6869(2) 0.0535(12) Uani 1 1 d . . . . .
F4 F 0.9282(5) 0.0194(5) 0.6332(4) 0.106(2) Uani 1 1 d . U . . .
F5 F 1.0059(3) -0.1312(3) 0.6117(2) 0.0531(12) Uani 1 1 d . . . . .
F6 F 0.8434(4) -0.0667(4) 0.7086(3) 0.0830(18) Uani 1 1 d . . . . .
F7 F 0.5270(4) 0.5582(5) 0.2968(3) 0.0848(18) Uani 1 1 d . . . . .
F11 F 0.5869(4) 0.7246(5) 0.3141(3) 0.0773(16) Uani 1 1 d . . . . .
P2 P 0.6126(18) 0.659(3) 0.3581(13) 0.067(7) Uani 0.163(16) 1 d . U P A 1
F8 F 0.696(3) 0.728(4) 0.397(3) 0.086(16) Uani 0.163(16) 1 d . . P A 1
F9 F 0.544(3) 0.678(4) 0.418(2) 0.071(12) Uani 0.163(16) 1 d . U P A 1
F10 F 0.678(4) 0.641(5) 0.297(3) 0.103(19) Uani 0.163(16) 1 d . . P A 1
F12 F 0.667(2) 0.544(3) 0.3932(17) 0.058(11) Uani 0.163(16) 1 d . . P A 1
P2A P 0.6006(2) 0.6106(4) 0.35120(14) 0.0351(11) Uani 0.837(16) 1 d . . P A 2
F8A F 0.6760(6) 0.6668(8) 0.4078(4) 0.071(3) Uani 0.837(16) 1 d . . P A 2
F9A F 0.5113(6) 0.6401(5) 0.3934(5) 0.066(2) Uani 0.837(16) 1 d . . P A 2
F10A F 0.6920(6) 0.5805(9) 0.3105(5) 0.070(3) Uani 0.837(16) 1 d . . P A 2
F12A F 0.6119(9) 0.5010(6) 0.3895(4) 0.080(3) Uani 0.837(16) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.926(6) . ?
Fe1 N6 1.937(6) . ?
Fe1 N2 1.957(5) . ?
Fe1 N4 1.967(5) . ?
Fe1 N3 2.001(5) . ?
Fe1 N1 2.007(6) . ?
N1 C1 1.357(9) . ?
N1 C2 1.364(9) . ?
N2 C11 1.308(9) . ?
N2 C12 1.401(9) . ?
N3 C14 1.325(8) . ?
N3 C13 1.365(8) . ?
N4 C23 1.334(9) . ?
N4 C24 1.376(8) . ?
N5 C30 1.135(8) . ?
N6 C32 1.128(8) . ?
C1 C12 1.376(10) . ?
C1 C5 1.452(10) . ?
C2 C3 1.391(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.337(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(11) . ?
C6 C7 1.364(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.451(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(12) . ?
C8 C12 1.421(10) . ?
C9 C10 1.365(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.441(10) . ?
C10 H10 0.9500 . ?
C11 C25 1.518(12) . ?
C13 C24 1.409(9) . ?
C13 C17 1.413(9) . ?
C14 C15 1.428(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.341(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.452(10) . ?
C18 C19 1.328(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.435(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(11) . ?
C20 C24 1.410(9) . ?
C21 C22 1.364(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(11) . ?
C22 H22 0.9500 . ?
C23 C25 1.566(12) . ?
C25 C26 1.562(12) . ?
C25 H25 1.0000 . ?
C26 C27 1.511(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.554(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.483(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.461(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.465(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
P1 F2 1.539(5) . ?
P1 F3 1.577(5) . ?
P1 F6 1.585(5) . ?
P1 F4 1.588(6) . ?
P1 F5 1.591(4) . ?
P1 F1 1.600(6) . ?
F7 P2A 1.539(7) . ?
F7 P2 2.03(4) . ?
F11 P2 1.23(3) . ?
F11 P2A 1.613(7) . ?
F11 F10 1.68(5) . ?
P2 F8 1.56(5) . ?
P2 F10 1.60(5) . ?
P2 F9 1.61(5) . ?
P2 F12 1.74(4) . ?
P2A F12A 1.575(7) . ?
P2A F9A 1.583(6) . ?
P2A F10A 1.591(8) . ?
P2A F8A 1.604(7) . ?

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
N5 Fe1 N6 177.5(2) . . ?
N5 Fe1 N2 95.7(2) . . ?
N6 Fe1 N2 86.4(2) . . ?
N5 Fe1 N4 89.4(2) . . ?
N6 Fe1 N4 91.8(2) . . ?
N2 Fe1 N4 93.8(2) . . ?
N5 Fe1 N3 90.2(2) . . ?
N6 Fe1 N3 87.7(2) . . ?
N2 Fe1 N3 173.3(2) . . ?
N4 Fe1 N3 83.2(2) . . ?
N5 Fe1 N1 88.0(2) . . ?
N6 Fe1 N1 91.0(2) . . ?
N2 Fe1 N1 83.0(2) . . ?
N4 Fe1 N1 175.7(2) . . ?
N3 Fe1 N1 100.3(2) . . ?
C1 N1 C2 115.9(6) . . ?
C1 N1 Fe1 111.2(5) . . ?
C2 N1 Fe1 132.6(5) . . ?
C11 N2 C12 119.5(6) . . ?
C11 N2 Fe1 129.5(5) . . ?
C12 N2 Fe1 110.5(4) . . ?
C14 N3 C13 117.3(5) . . ?
C14 N3 Fe1 131.6(5) . . ?
C13 N3 Fe1 111.1(4) . . ?
C23 N4 C24 119.5(6) . . ?
C23 N4 Fe1 128.0(5) . . ?
C24 N4 Fe1 112.4(4) . . ?
C30 N5 Fe1 175.8(5) . . ?
C32 N6 Fe1 177.9(6) . . ?
N1 C1 C12 116.4(6) . . ?
N1 C1 C5 122.4(7) . . ?
C12 C1 C5 121.1(7) . . ?
N1 C2 C3 123.6(7) . . ?
N1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 122.0(8) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 125.9(8) . . ?
C4 C5 C1 116.5(7) . . ?
C6 C5 C1 117.6(8) . . ?
C7 C6 C5 121.9(8) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 121.3(7) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C12 116.7(7) . . ?
C9 C8 C7 126.2(7) . . ?
C12 C8 C7 117.1(8) . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.6(8) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 121.3(7) . . ?
N2 C11 C25 123.4(7) . . ?
C10 C11 C25 115.2(7) . . ?
C1 C12 N2 117.5(6) . . ?
C1 C12 C8 120.8(7) . . ?
N2 C12 C8 121.6(7) . . ?
N3 C13 C24 117.1(5) . . ?
N3 C13 C17 123.2(6) . . ?
C24 C13 C17 119.6(6) . . ?
N3 C14 C15 122.0(7) . . ?
N3 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C13 117.7(7) . . ?
C16 C17 C18 124.2(7) . . ?
C13 C17 C18 118.1(7) . . ?
C19 C18 C17 121.6(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.4(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C24 116.8(7) . . ?
C21 C20 C19 125.1(7) . . ?
C24 C20 C19 118.1(7) . . ?
C22 C21 C20 119.3(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.8(7) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
N4 C23 C22 119.7(8) . . ?
N4 C23 C25 123.1(7) . . ?
C22 C23 C25 117.2(7) . . ?
N4 C24 C13 116.0(5) . . ?
N4 C24 C20 122.8(6) . . ?
C13 C24 C20 121.1(6) . . ?
C11 C25 C26 112.7(8) . . ?
C11 C25 C23 120.0(7) . . ?
C26 C25 C23 109.0(7) . . ?
C11 C25 H25 104.6 . . ?
C26 C25 H25 104.6 . . ?
C23 C25 H25 104.6 . . ?
C27 C26 C25 112.7(8) . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 111.1(7) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 113.1(8) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C31 179.0(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C33 177.7(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F2 P1 F3 91.7(3) . . ?
F2 P1 F6 91.0(3) . . ?
F3 P1 F6 89.3(3) . . ?
F2 P1 F4 90.5(4) . . ?
F3 P1 F4 177.8(4) . . ?
F6 P1 F4 90.9(3) . . ?
F2 P1 F5 91.4(3) . . ?
F3 P1 F5 91.0(2) . . ?
F6 P1 F5 177.6(3) . . ?
F4 P1 F5 88.7(3) . . ?
F2 P1 F1 178.6(4) . . ?
F3 P1 F1 89.7(3) . . ?
F6 P1 F1 88.9(3) . . ?
F4 P1 F1 88.1(4) . . ?
F5 P1 F1 88.7(3) . . ?
P2 F11 F10 65(2) . . ?
F11 P2 F8 97(2) . . ?
F11 P2 F10 71(2) . . ?
F8 P2 F10 92(3) . . ?
F11 P2 F9 107(2) . . ?
F8 P2 F9 89(3) . . ?
F10 P2 F9 178(3) . . ?
F11 P2 F12 157(3) . . ?
F8 P2 F12 91(2) . . ?
F10 P2 F12 87(2) . . ?
F9 P2 F12 95(2) . . ?
F11 P2 F7 83.4(15) . . ?
F8 P2 F7 168(2) . . ?
F10 P2 F7 77(3) . . ?
F9 P2 F7 102.1(19) . . ?
F12 P2 F7 85.1(17) . . ?
F7 P2A F12A 89.6(5) . . ?
F7 P2A F9A 90.6(4) . . ?
F12A P2A F9A 89.1(4) . . ?
F7 P2A F10A 90.6(4) . . ?
F12A P2A F10A 90.1(5) . . ?
F9A P2A F10A 178.5(5) . . ?
F7 P2A F8A 179.1(4) . . ?
F12A P2A F8A 91.1(5) . . ?
F9A P2A F8A 88.8(4) . . ?
F10A P2A F8A 90.0(4) . . ?
F7 P2A F11 91.1(3) . . ?
F12A P2A F11 178.0(4) . . ?
F9A P2A F11 89.0(4) . . ?
F10A P2A F11 91.8(5) . . ?
F8A P2A F11 88.2(4) . . ?

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
C2 N1 C1 C12 -167.6(6) . . . . ?
Fe1 N1 C1 C12 7.3(7) . . . . ?
C2 N1 C1 C5 8.2(10) . . . . ?
Fe1 N1 C1 C5 -176.9(5) . . . . ?
C1 N1 C2 C3 -9.7(11) . . . . ?
Fe1 N1 C2 C3 176.8(6) . . . . ?
N1 C2 C3 C4 4.3(13) . . . . ?
C2 C3 C4 C5 3.1(13) . . . . ?
C3 C4 C5 C6 173.1(8) . . . . ?
C3 C4 C5 C1 -4.2(12) . . . . ?
N1 C1 C5 C4 -1.6(10) . . . . ?
C12 C1 C5 C4 173.9(7) . . . . ?
N1 C1 C5 C6 -179.2(7) . . . . ?
C12 C1 C5 C6 -3.6(10) . . . . ?
C4 C5 C6 C7 -176.3(8) . . . . ?
C1 C5 C6 C7 1.0(11) . . . . ?
C5 C6 C7 C8 3.1(12) . . . . ?
C6 C7 C8 C9 175.1(8) . . . . ?
C6 C7 C8 C12 -4.6(11) . . . . ?
C12 C8 C9 C10 0.2(11) . . . . ?
C7 C8 C9 C10 -179.5(7) . . . . ?
C8 C9 C10 C11 1.6(12) . . . . ?
C12 N2 C11 C10 0.7(10) . . . . ?
Fe1 N2 C11 C10 -170.4(5) . . . . ?
C12 N2 C11 C25 -177.2(7) . . . . ?
Fe1 N2 C11 C25 11.8(11) . . . . ?
C9 C10 C11 N2 -2.1(11) . . . . ?
C9 C10 C11 C25 175.9(7) . . . . ?
N1 C1 C12 N2 1.6(9) . . . . ?
C5 C1 C12 N2 -174.2(6) . . . . ?
N1 C1 C12 C8 177.9(6) . . . . ?
C5 C1 C12 C8 2.1(10) . . . . ?
C11 N2 C12 C1 177.5(6) . . . . ?
Fe1 N2 C12 C1 -9.8(7) . . . . ?
C11 N2 C12 C8 1.2(9) . . . . ?
Fe1 N2 C12 C8 173.9(5) . . . . ?
C9 C8 C12 C1 -177.8(7) . . . . ?
C7 C8 C12 C1 2.0(10) . . . . ?
C9 C8 C12 N2 -1.7(10) . . . . ?
C7 C8 C12 N2 178.1(6) . . . . ?
C14 N3 C13 C24 -174.6(6) . . . . ?
Fe1 N3 C13 C24 3.9(6) . . . . ?
C14 N3 C13 C17 2.5(9) . . . . ?
Fe1 N3 C13 C17 -179.0(5) . . . . ?
C13 N3 C14 C15 -3.3(9) . . . . ?
Fe1 N3 C14 C15 178.6(5) . . . . ?
N3 C14 C15 C16 1.5(11) . . . . ?
C14 C15 C16 C17 1.3(11) . . . . ?
C15 C16 C17 C13 -2.0(10) . . . . ?
C15 C16 C17 C18 176.7(7) . . . . ?
N3 C13 C17 C16 0.2(9) . . . . ?
C24 C13 C17 C16 177.1(6) . . . . ?
N3 C13 C17 C18 -178.6(6) . . . . ?
C24 C13 C17 C18 -1.7(9) . . . . ?
C16 C17 C18 C19 -176.4(7) . . . . ?
C13 C17 C18 C19 2.3(10) . . . . ?
C17 C18 C19 C20 -0.6(11) . . . . ?
C18 C19 C20 C21 177.3(7) . . . . ?
C18 C19 C20 C24 -1.7(10) . . . . ?
C24 C20 C21 C22 -1.7(11) . . . . ?
C19 C20 C21 C22 179.3(7) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C24 N4 C23 C22 -3.0(10) . . . . ?
Fe1 N4 C23 C22 178.7(5) . . . . ?
C24 N4 C23 C25 176.6(7) . . . . ?
Fe1 N4 C23 C25 -1.7(11) . . . . ?
C21 C22 C23 N4 2.3(12) . . . . ?
C21 C22 C23 C25 -177.4(8) . . . . ?
C23 N4 C24 C13 179.3(6) . . . . ?
Fe1 N4 C24 C13 -2.1(7) . . . . ?
C23 N4 C24 C20 1.5(9) . . . . ?
Fe1 N4 C24 C20 -180.0(5) . . . . ?
N3 C13 C24 N4 -1.3(8) . . . . ?
C17 C13 C24 N4 -178.5(5) . . . . ?
N3 C13 C24 C20 176.6(6) . . . . ?
C17 C13 C24 C20 -0.6(9) . . . . ?
C21 C20 C24 N4 1.0(10) . . . . ?
C19 C20 C24 N4 180.0(6) . . . . ?
C21 C20 C24 C13 -176.8(6) . . . . ?
C19 C20 C24 C13 2.2(9) . . . . ?
N2 C11 C25 C26 111.8(8) . . . . ?
C10 C11 C25 C26 -66.1(9) . . . . ?
N2 C11 C25 C23 -18.5(12) . . . . ?
C10 C11 C25 C23 163.5(7) . . . . ?
N4 C23 C25 C11 13.3(12) . . . . ?
C22 C23 C25 C11 -167.0(8) . . . . ?
N4 C23 C25 C26 -118.6(9) . . . . ?
C22 C23 C25 C26 61.0(10) . . . . ?
C11 C25 C26 C27 -63.4(10) . . . . ?
C23 C25 C26 C27 72.3(10) . . . . ?
C25 C26 C27 C28 176.4(8) . . . . ?
C26 C27 C28 C29 -178.8(8) . . . . ?
F10 F11 P2 F8 90(3) . . . . ?
F10 F11 P2 F9 -179(3) . . . . ?
F10 F11 P2 F12 -18(6) . . . . ?
F10 F11 P2 F7 -78(3) . . . . ?
F8 P2 F10 F11 -96(2) . . . . ?
F12 P2 F10 F11 173(3) . . . . ?
F7 P2 F10 F11 87.5(15) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1857315'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data n693 Compound 7
# Linda JW Shimon
# Kaiji Shen Ronny Neumann

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H37 N5 Ni O, 2(F6 P), 2(H2 O)'
_chemical_formula_sum            'C35 H41 F12 N5 Ni O3 P2'
_chemical_formula_weight         928.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.90691(18)
_cell_length_b                   19.3126(4)
_cell_length_c                   23.1855(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.2505(16)
_cell_angle_gamma                90
_cell_volume                     3936.41(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10805
_cell_measurement_theta_min      4.9760
_cell_measurement_theta_max      79.5170

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.383
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_T_min  0.76073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33132
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.492
_diffrn_reflns_theta_max         80.425
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8395
_reflns_number_gt                6712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1067P)²+9.2226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8395
_refine_ls_number_parameters     581
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2056
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.084
_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
NI1 Ni 0.57437(6) 0.29661(3) 0.38075(2) 0.02278(17) Uani 1 1 d . . . . .
N1 N 0.4017(3) 0.36735(16) 0.34943(13) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.4227(3) 0.26978(15) 0.43496(12) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.7204(3) 0.21966(15) 0.41538(12) 0.0222(6) Uani 1 1 d . . . . .
N4 N 0.7507(3) 0.31657(16) 0.33338(12) 0.0260(6) Uani 1 1 d . . . . .
N5 N 0.6635(3) 0.36915(15) 0.44432(12) 0.0268(6) Uani 1 1 d . . . . .
C1 C 0.3895(5) 0.4139(2) 0.30663(17) 0.0336(8) Uani 1 1 d . . . . .
H1 H 0.463559 0.413784 0.281379 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2723(5) 0.4631(2) 0.29704(18) 0.0386(9) Uani 1 1 d . . . . .
H2 H 0.268628 0.495790 0.266231 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1640(5) 0.4636(2) 0.33216(18) 0.0386(9) Uani 1 1 d . . . . .
H3 H 0.085273 0.497304 0.326721 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1696(4) 0.4137(2) 0.37673(16) 0.0320(8) Uani 1 1 d . . . . .
C5 C 0.2914(4) 0.36639(19) 0.38416(15) 0.0267(7) Uani 1 1 d . . . . .
C6 C 0.0550(5) 0.4085(2) 0.41334(18) 0.0364(9) Uani 1 1 d . . . . .
H6 H -0.026787 0.440641 0.408785 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0624(4) 0.3583(2) 0.45441(17) 0.0349(8) Uani 1 1 d . . . . .
H7 H -0.015027 0.355238 0.478104 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1853(4) 0.3096(2) 0.46263(16) 0.0289(7) Uani 1 1 d . . . . .
C9 C 0.3005(4) 0.31362(19) 0.42835(15) 0.0256(7) Uani 1 1 d . . . . .
C10 C 0.1957(4) 0.2555(2) 0.50344(16) 0.0313(8) Uani 1 1 d . . . . .
H10 H 0.118683 0.249579 0.527010 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3159(4) 0.2117(2) 0.50908(15) 0.0294(7) Uani 1 1 d . . . . .
H11 H 0.321345 0.174643 0.536258 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4341(4) 0.22017(18) 0.47511(14) 0.0253(7) Uani 1 1 d . . . . .
C13 C 0.5667(4) 0.16971(19) 0.48856(14) 0.0264(7) Uani 1 1 d . . . . .
C14 C 0.7075(4) 0.17518(18) 0.45776(14) 0.0242(7) Uani 1 1 d . . . . .
C15 C 0.8227(4) 0.12522(19) 0.47458(16) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.815927 0.095759 0.506874 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9418(4) 0.11866(19) 0.44562(16) 0.0291(7) Uani 1 1 d . . . . .
H16 H 1.016782 0.084087 0.456746 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9539(4) 0.16362(19) 0.39874(15) 0.0284(7) Uani 1 1 d . . . . .
C18 C 0.8429(4) 0.21461(18) 0.38657(14) 0.0239(7) Uani 1 1 d . . . . .
C19 C 1.0739(4) 0.1588(2) 0.36473(18) 0.0342(8) Uani 1 1 d . . . . .
H19 H 1.146375 0.122501 0.372174 0.041 Uiso 1 1 calc R U . . .
C20 C 1.0855(4) 0.2054(2) 0.32207(18) 0.0353(8) Uani 1 1 d . . . . .
H20 H 1.165509 0.201380 0.299698 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9776(4) 0.2607(2) 0.31045(15) 0.0293(8) Uani 1 1 d . . . . .
C22 C 0.8560(4) 0.26537(19) 0.34206(14) 0.0260(7) Uani 1 1 d . . . . .
C23 C 0.9899(4) 0.3130(2) 0.26902(16) 0.0341(8) Uani 1 1 d . . . . .
H23 H 1.068788 0.311373 0.245925 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8872(4) 0.3660(2) 0.26247(16) 0.0346(8) Uani 1 1 d . . . . .
H24 H 0.895646 0.402380 0.235613 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7698(4) 0.3662(2) 0.29559(16) 0.0319(8) Uani 1 1 d . . . . .
H25 H 0.699914 0.403669 0.290894 0.038 Uiso 1 1 calc R U . . .
C26 C 0.6272(4) 0.17631(19) 0.55562(15) 0.0295(7) Uani 1 1 d . . . . .
H26A H 0.543547 0.165106 0.577487 0.035 Uiso 1 1 calc R U . . .
H26B H 0.709067 0.141871 0.566663 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6887(5) 0.2484(2) 0.57378(15) 0.0336(8) Uani 1 1 d . . . . .
H27A H 0.766495 0.261378 0.549652 0.040 Uiso 1 1 calc R U . . .
H27B H 0.604738 0.282429 0.565994 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7589(6) 0.2522(2) 0.63805(17) 0.0434(10) Uani 1 1 d . . . . .
H28A H 0.843842 0.218611 0.645705 0.052 Uiso 1 1 calc R U . . .
H28B H 0.681565 0.238531 0.662151 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8181(7) 0.3240(3) 0.6564(2) 0.0560(13) Uani 1 1 d . . . . .
H29A H 0.899288 0.336600 0.634405 0.084 Uiso 1 1 calc R U . . .
H29B H 0.858292 0.324023 0.698302 0.084 Uiso 1 1 calc R U . . .
H29C H 0.734987 0.357582 0.648297 0.084 Uiso 1 1 calc R U . . .
C30 C 0.5018(4) 0.09568(19) 0.47302(15) 0.0274(7) Uani 1 1 d . . . . .
H30A H 0.576659 0.060888 0.490970 0.033 Uiso 1 1 calc R U . . .
H30B H 0.407725 0.089424 0.490094 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4661(4) 0.08256(19) 0.40729(15) 0.0261(7) Uani 1 1 d . . . . .
H31A H 0.398263 0.119712 0.388815 0.031 Uiso 1 1 calc R U . . .
H31B H 0.561757 0.084677 0.390725 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3912(5) 0.0135(2) 0.39256(17) 0.0332(8) Uani 1 1 d . . . . .
H32A H 0.294539 0.011917 0.408452 0.040 Uiso 1 1 calc R U . . .
H32B H 0.458072 -0.023449 0.411890 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3580(5) -0.0010(2) 0.32701(19) 0.0438(10) Uani 1 1 d . . . . .
H33A H 0.290176 0.034870 0.307601 0.066 Uiso 1 1 calc R U . . .
H33B H 0.309116 -0.046382 0.320261 0.066 Uiso 1 1 calc R U . . .
H33C H 0.453525 -0.000838 0.311096 0.066 Uiso 1 1 calc R U . . .
C34 C 0.6860(6) 0.4078(3) 0.4820(2) 0.0503(11) Uani 1 1 d . . . . .
C35 C 0.7207(9) 0.4582(3) 0.5298(3) 0.0783(19) Uani 1 1 d . . . . .
H35A H 0.810595 0.442847 0.556835 0.117 Uiso 1 1 calc R U . . .
H35B H 0.633854 0.461842 0.550718 0.117 Uiso 1 1 calc R U . . .
H35C H 0.740974 0.503523 0.513639 0.117 Uiso 1 1 calc R U . . .
P1 P 0.15276(10) 0.43263(5) 0.11769(4) 0.0276(2) Uani 1 1 d . . . . .
F1 F 0.2063(3) 0.45378(14) 0.05780(10) 0.0459(6) Uani 1 1 d . . . . .
F2 F 0.1029(3) 0.41078(15) 0.17783(11) 0.0500(7) Uani 1 1 d . . . . .
F3 F -0.0093(3) 0.46550(14) 0.09573(12) 0.0466(6) Uani 1 1 d . . . . .
F4 F 0.0946(3) 0.35955(13) 0.09035(11) 0.0415(6) Uani 1 1 d . . . . .
F5 F 0.2141(3) 0.50517(13) 0.14557(10) 0.0394(5) Uani 1 1 d . . . . .
F6 F 0.3175(3) 0.39864(14) 0.13888(13) 0.0518(7) Uani 1 1 d . . . . .
P2 P 0.2887(2) 0.07979(8) 0.13018(7) 0.0676(5) Uani 1 1 d D . . . .
F7 F 0.1400(7) 0.0732(4) 0.0859(2) 0.170(3) Uani 1 1 d D . . . .
F8 F 0.4367(6) 0.0813(4) 0.1744(2) 0.139(2) Uani 1 1 d D . . . .
F9A F 0.3784(8) 0.0892(5) 0.0728(3) 0.103(3) Uani 0.655(9) 1 d . U P A 1
F10A F 0.2534(10) 0.1587(3) 0.1257(3) 0.094(3) Uani 0.655(9) 1 d . U P A 1
F11A F 0.3197(11) -0.0024(4) 0.1303(4) 0.109(3) Uani 0.655(9) 1 d . U P A 1
F12A F 0.2060(12) 0.0730(6) 0.1814(4) 0.106(3) Uani 0.655(9) 1 d . U P A 1
F9B F 0.3537(15) 0.1353(7) 0.1057(6) 0.099(5) Uani 0.345(9) 1 d D U P A 2
F10B F 0.2335(15) 0.1382(8) 0.1834(6) 0.103(5) Uani 0.345(9) 1 d D U P A 2
F11B F 0.288(2) 0.0184(9) 0.1031(8) 0.114(6) Uani 0.345(9) 1 d D U P A 2
F12B F 0.1771(19) 0.0343(8) 0.1774(7) 0.092(5) Uani 0.345(9) 1 d D U P A 2
O2 O 0.3252(5) 0.2730(2) 0.20902(15) 0.0557(10) Uani 1 1 d . . . . .
H2B H 0.295(7) 0.243(3) 0.176(3) 0.067 Uiso 1 1 d . U . . .
H2C H 0.323(8) 0.304(4) 0.197(3) 0.067 Uiso 1 1 d . U . . .
O3 O 0.4754(3) 0.22933(13) 0.31395(11) 0.0284(5) Uani 1 1 d D . . . .
H3A H 0.420(4) 0.2467(19) 0.2845(11) 0.034 Uiso 1 1 d D U . . .
H3B H 0.520(4) 0.1961(15) 0.2981(15) 0.034 Uiso 1 1 d D U . . .
O4 O 0.6473(5) 0.1254(2) 0.28062(19) 0.0718(11) Uani 1 1 d D . . . .
H4A H 0.578(4) 0.116(2) 0.2519(15) 0.086 Uiso 1 1 d D U . . .
H4B H 0.621(5) 0.1035(17) 0.3092(15) 0.086 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI1 N3 2.052(3) . ?
NI1 N2 2.054(3) . ?
NI1 N4 2.092(3) . ?
NI1 N5 2.095(3) . ?
NI1 N1 2.097(3) . ?
NI1 O3 2.104(3) . ?
N1 C1 1.330(5) . ?
N1 C5 1.367(5) . ?
N2 C12 1.328(4) . ?
N2 C9 1.368(5) . ?
N3 C14 1.324(4) . ?
N3 C18 1.371(4) . ?
N4 C25 1.327(5) . ?
N4 C22 1.355(5) . ?
N5 C34 1.142(6) . ?
C1 C2 1.403(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(5) . ?
C4 C6 1.432(6) . ?
C5 C9 1.438(5) . ?
C6 C7 1.354(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(5) . ?
C8 C10 1.403(5) . ?
C10 C11 1.354(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.524(5) . ?
C13 C14 1.543(5) . ?
C13 C30 1.562(5) . ?
C13 C26 1.567(5) . ?
C14 C15 1.417(5) . ?
C15 C16 1.350(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 C19 1.429(5) . ?
C18 C22 1.442(5) . ?
C19 C20 1.353(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.433(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(5) . ?
C21 C23 1.410(5) . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.531(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.520(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.527(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.505(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.527(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.469(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
P1 F3 1.584(3) . ?
P1 F2 1.587(2) . ?
P1 F1 1.592(2) . ?
P1 F4 1.599(3) . ?
P1 F5 1.602(3) . ?
P1 F6 1.610(3) . ?
P2 F11B 1.342(16) . ?
P2 F9B 1.382(10) . ?
P2 F12A 1.501(9) . ?
P2 F8 1.534(5) . ?
P2 F7 1.544(5) . ?
P2 F10A 1.557(6) . ?
P2 F11A 1.610(7) . ?
P2 F9A 1.668(7) . ?
P2 F10B 1.798(13) . ?
P2 F12B 1.819(16) . ?
F7 F11B 1.690(19) . ?
O2 H2B 0.96(7) . ?
O2 H2C 0.67(7) . ?
O3 H3A 0.844(10) . ?
O3 H3B 0.866(10) . ?
O4 H4A 0.851(10) . ?
O4 H4B 0.851(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 NI1 N2 90.91(11) . . ?
N3 NI1 N4 81.75(12) . . ?
N2 NI1 N4 172.25(12) . . ?
N3 NI1 N5 93.68(11) . . ?
N2 NI1 N5 87.15(12) . . ?
N4 NI1 N5 90.83(12) . . ?
N3 NI1 N1 172.19(12) . . ?
N2 NI1 N1 81.87(12) . . ?
N4 NI1 N1 105.59(12) . . ?
N5 NI1 N1 88.96(12) . . ?
N3 NI1 O3 90.29(10) . . ?
N2 NI1 O3 93.19(11) . . ?
N4 NI1 O3 89.34(11) . . ?
N5 NI1 O3 176.01(11) . . ?
N1 NI1 O3 87.15(11) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 NI1 131.8(3) . . ?
C5 N1 NI1 110.1(2) . . ?
C12 N2 C9 119.7(3) . . ?
C12 N2 NI1 128.8(2) . . ?
C9 N2 NI1 111.4(2) . . ?
C14 N3 C18 119.1(3) . . ?
C14 N3 NI1 129.4(2) . . ?
C18 N3 NI1 111.4(2) . . ?
C25 N4 C22 117.7(3) . . ?
C25 N4 NI1 131.8(3) . . ?
C22 N4 NI1 110.3(2) . . ?
C34 N5 NI1 167.2(4) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C6 119.4(4) . . ?
C3 C4 C6 122.5(4) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C9 117.7(3) . . ?
C4 C5 C9 120.1(3) . . ?
C7 C6 C4 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C10 116.8(3) . . ?
C9 C8 C7 120.2(4) . . ?
C10 C8 C7 123.0(4) . . ?
N2 C9 C8 123.1(3) . . ?
N2 C9 C5 118.1(3) . . ?
C8 C9 C5 118.8(3) . . ?
C11 C10 C8 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C8 C10 H10 120.2 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
N2 C12 C11 119.4(3) . . ?
N2 C12 C13 125.0(3) . . ?
C11 C12 C13 115.6(3) . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 C30 107.0(3) . . ?
C14 C13 C30 104.7(3) . . ?
C12 C13 C26 106.4(3) . . ?
C14 C13 C26 106.2(3) . . ?
C30 C13 C26 111.0(3) . . ?
N3 C14 C15 120.0(3) . . ?
N3 C14 C13 124.2(3) . . ?
C15 C14 C13 115.6(3) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 C19 120.3(3) . . ?
C16 C17 C19 122.8(4) . . ?
N3 C18 C17 123.1(3) . . ?
N3 C18 C22 117.6(3) . . ?
C17 C18 C22 119.3(3) . . ?
C20 C19 C17 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C23 117.4(4) . . ?
C22 C21 C20 120.0(3) . . ?
C23 C21 C20 122.6(3) . . ?
N4 C22 C21 122.9(3) . . ?
N4 C22 C18 118.0(3) . . ?
C21 C22 C18 119.2(3) . . ?
C24 C23 C21 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C21 C23 H23 120.4 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N4 C25 C24 123.3(4) . . ?
N4 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C27 C26 C13 113.4(3) . . ?
C27 C26 H26A 108.9 . . ?
C13 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C13 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 112.6(3) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 112.7(4) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C13 113.1(3) . . ?
C31 C30 H30A 109.0 . . ?
C13 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C13 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 112.8(3) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 113.4(3) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C35 177.7(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F3 P1 F2 91.12(16) . . ?
F3 P1 F1 90.11(15) . . ?
F2 P1 F1 178.77(17) . . ?
F3 P1 F4 90.34(14) . . ?
F2 P1 F4 89.71(14) . . ?
F1 P1 F4 90.23(14) . . ?
F3 P1 F5 90.75(14) . . ?
F2 P1 F5 90.20(14) . . ?
F1 P1 F5 89.84(13) . . ?
F4 P1 F5 178.91(15) . . ?
F3 P1 F6 178.99(17) . . ?
F2 P1 F6 89.63(16) . . ?
F1 P1 F6 89.14(15) . . ?
F4 P1 F6 88.99(15) . . ?
F5 P1 F6 89.92(15) . . ?
F11Bb P2 F9B 117.6(11) . . ?
F11Bb P2 F8 105.5(8) . . ?
F9Bb P2 F8 83.6(6) . . ?
F12Aa P2 F8 87.2(5) . . ?
F11Bb P2 F7 71.3(8) . . ?
F9Bb P2 F7 99.3(6) . . ?
F12Aa P2 F7 92.4(5) . . ?
F8 P2 F7 176.4(4) . . ?
F12Aa P2 F10A 91.1(5) . . ?
F8 P2 F10A 99.7(4) . . ?
F7 P2 F10A 83.9(4) . . ?
F12Aa P2 F11A 91.0(5) . . ?
F8 P2 F11A 83.6(4) . . ?
F7 P2 F11A 92.8(4) . . ?
F10Aa P2 F11A 176.1(4) . . ?
F12Aa P2 F9A 178.6(5) . . ?
F8 P2 F9A 93.5(4) . . ?
F7 P2 F9A 87.0(4) . . ?
F10Aa P2 F9A 87.6(4) . . ?
F11Aa P2 F9A 90.3(5) . . ?
F11Bb P2 F10B 153.6(10) . . ?
F9Bb P2 F10B 88.5(9) . . ?
F8 P2 F10B 80.2(5) . . ?
F7 P2 F10B 102.0(6) . . ?
F11Bb P2 F12B 83.9(9) . . ?
F9Bb P2 F12B 157.9(9) . . ?
F8 P2 F12B 95.8(6) . . ?
F7 P2 F12B 82.4(6) . . ?
F10Bb P2 F12B 69.7(7) . . ?
P2 F7 F11B 48.8(6) . . ?
P2 F11Bb F7 60.0(7) . . ?
H2B O2 H2C 104(7) . . ?
NI1 O3 H3A 118(3) . . ?
NI1 O3 H3B 127(3) . . ?
H3A O3 H3B 101(2) . . ?
H4A O4 H4B 104(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 2.3(6) . . . . ?
NI1 N1 C1 C2 -171.5(3) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C6 -176.5(4) . . . . ?
C1 N1 C5 C4 -1.6(5) . . . . ?
NI1 N1 C5 C4 173.5(3) . . . . ?
C1 N1 C5 C9 176.7(3) . . . . ?
NI1 N1 C5 C9 -8.2(4) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C6 C4 C5 N1 178.0(3) . . . . ?
C3 C4 C5 C9 -178.8(3) . . . . ?
C6 C4 C5 C9 -0.2(5) . . . . ?
C5 C4 C6 C7 -0.7(6) . . . . ?
C3 C4 C6 C7 177.8(4) . . . . ?
C4 C6 C7 C8 0.6(6) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C6 C7 C8 C10 -178.2(4) . . . . ?
C12 N2 C9 C8 0.7(5) . . . . ?
NI1 N2 C9 C8 -175.9(3) . . . . ?
C12 N2 C9 C5 -179.6(3) . . . . ?
NI1 N2 C9 C5 3.8(4) . . . . ?
C10 C8 C9 N2 -3.0(5) . . . . ?
C7 C8 C9 N2 178.4(3) . . . . ?
C10 C8 C9 C5 177.3(3) . . . . ?
C7 C8 C9 C5 -1.3(5) . . . . ?
N1 C5 C9 N2 3.2(5) . . . . ?
C4 C5 C9 N2 -178.5(3) . . . . ?
N1 C5 C9 C8 -177.1(3) . . . . ?
C4 C5 C9 C8 1.2(5) . . . . ?
C9 C8 C10 C11 1.9(5) . . . . ?
C7 C8 C10 C11 -179.5(4) . . . . ?
C8 C10 C11 C12 1.2(6) . . . . ?
C9 N2 C12 C11 2.5(5) . . . . ?
NI1 N2 C12 C11 178.4(2) . . . . ?
C9 N2 C12 C13 -177.6(3) . . . . ?
NI1 N2 C12 C13 -1.6(5) . . . . ?
C10 C11 C12 N2 -3.5(5) . . . . ?
C10 C11 C12 C13 176.6(3) . . . . ?
N2 C12 C13 C14 3.6(5) . . . . ?
C11 C12 C13 C14 -176.5(3) . . . . ?
N2 C12 C13 C30 -116.3(4) . . . . ?
C11 C12 C13 C30 63.7(4) . . . . ?
N2 C12 C13 C26 125.0(4) . . . . ?
C11 C12 C13 C26 -55.1(4) . . . . ?
C18 N3 C14 C15 2.8(5) . . . . ?
NI1 N3 C14 C15 179.3(2) . . . . ?
C18 N3 C14 C13 -172.5(3) . . . . ?
NI1 N3 C14 C13 4.0(5) . . . . ?
C12 C13 C14 N3 -4.8(5) . . . . ?
C30 C13 C14 N3 116.2(4) . . . . ?
C26 C13 C14 N3 -126.3(3) . . . . ?
C12 C13 C14 C15 179.7(3) . . . . ?
C30 C13 C14 C15 -59.3(4) . . . . ?
C26 C13 C14 C15 58.2(4) . . . . ?
N3 C14 C15 C16 -4.5(5) . . . . ?
C13 C14 C15 C16 171.2(3) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C15 C16 C17 C18 2.4(5) . . . . ?
C15 C16 C17 C19 -178.1(4) . . . . ?
C14 N3 C18 C17 1.5(5) . . . . ?
NI1 N3 C18 C17 -175.6(3) . . . . ?
C14 N3 C18 C22 -177.9(3) . . . . ?
NI1 N3 C18 C22 5.0(4) . . . . ?
C16 C17 C18 N3 -4.2(5) . . . . ?
C19 C17 C18 N3 176.3(3) . . . . ?
C16 C17 C18 C22 175.3(3) . . . . ?
C19 C17 C18 C22 -4.2(5) . . . . ?
C18 C17 C19 C20 3.0(6) . . . . ?
C16 C17 C19 C20 -176.5(4) . . . . ?
C17 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 -2.2(6) . . . . ?
C19 C20 C21 C23 176.0(4) . . . . ?
C25 N4 C22 C21 -3.9(5) . . . . ?
NI1 N4 C22 C21 172.2(3) . . . . ?
C25 N4 C22 C18 174.9(3) . . . . ?
NI1 N4 C22 C18 -9.0(4) . . . . ?
C23 C21 C22 N4 1.4(5) . . . . ?
C20 C21 C22 N4 179.6(3) . . . . ?
C23 C21 C22 C18 -177.4(3) . . . . ?
C20 C21 C22 C18 0.9(5) . . . . ?
N3 C18 C22 N4 3.0(5) . . . . ?
C17 C18 C22 N4 -176.5(3) . . . . ?
N3 C18 C22 C21 -178.2(3) . . . . ?
C17 C18 C22 C21 2.3(5) . . . . ?
C22 C21 C23 C24 1.6(5) . . . . ?
C20 C21 C23 C24 -176.7(4) . . . . ?
C21 C23 C24 C25 -1.9(6) . . . . ?
C22 N4 C25 C24 3.6(5) . . . . ?
NI1 N4 C25 C24 -171.5(3) . . . . ?
C23 C24 C25 N4 -0.7(6) . . . . ?
C12 C13 C26 C27 -62.5(4) . . . . ?
C14 C13 C26 C27 68.2(4) . . . . ?
C30 C13 C26 C27 -178.6(3) . . . . ?
C13 C26 C27 C28 -175.2(4) . . . . ?
C26 C27 C28 C29 -179.2(4) . . . . ?
C12 C13 C30 C31 74.0(4) . . . . ?
C14 C13 C30 C31 -56.2(4) . . . . ?
C26 C13 C30 C31 -170.3(3) . . . . ?
C13 C30 C31 C32 -175.1(3) . . . . ?
C30 C31 C32 C33 -178.7(3) . . . . ?
F9Bb P2 F7 F11Bb 116.1(11) . . . . ?
F10Bb P2 F7 F11Bb -153.4(10) . . . . ?
F12Bb P2 F7 F11Bb -86.2(10) . . . . ?
F9Bb P2 F11Bb F7 -90.9(8) . . . . ?
F8 P2 F11Bb F7 178.3(4) . . . . ?
F10Bb P2 F11Bb F7 79(2) . . . . ?
F12Bb P2 F11Bb F7 84.0(7) . . . . ?

_refine_diff_density_max         2.214
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_complex9
_database_code_depnum_ccdc_archive 'CCDC 1882738'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data_n743
# Crystallography: Gregory Leitus

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H40 Fe2 N8 O4 S, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C56 H43 F12 Fe2 N9 O4 P2 S'
_chemical_formula_weight         1339.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.56580(10)
_cell_length_b                   14.04830(10)
_cell_length_c                   14.14140(10)
_cell_angle_alpha                83.8020(10)
_cell_angle_beta                 84.9640(10)
_cell_angle_gamma                82.5400(10)
_cell_volume                     2649.14(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    41852
_cell_measurement_theta_min      4.2640
_cell_measurement_theta_max      78.8980

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    6.232
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66595
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.260
_diffrn_reflns_theta_max         72.130
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10401
_reflns_number_gt                10099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.4624P] 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         10401
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66817(3) 0.54491(2) 0.83094(2) 0.01158(7) Uani 1 1 d . . . . .
O1 O 0.64782(8) 0.56366(8) 0.72733(7) 0.0159(2) Uani 1 1 d . . . . .
O2 O 0.70623(8) 0.63577(7) 0.85389(7) 0.0173(2) Uani 1 1 d . . . . .
O3 O 0.57485(8) 0.53150(8) 0.88596(8) 0.0166(2) Uani 1 1 d . . . . .
O4 O 0.74511(8) 0.46424(8) 0.84414(9) 0.0207(2) Uani 1 1 d . . . . .
Fe1 Fe 0.72560(2) 0.59896(2) 0.61058(2) 0.01020(6) Uani 1 1 d . . . . .
N1 N 0.87353(9) 0.52460(9) 0.62406(9) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.81779(9) 0.71613(9) 0.59382(9) 0.0121(2) Uani 1 1 d . . . . .
N3 N 0.66606(9) 0.50197(9) 0.52908(9) 0.0125(2) Uani 1 1 d . . . . .
N4 N 0.64655(9) 0.69601(9) 0.50549(9) 0.0127(2) Uani 1 1 d . . . . .
C1 C 0.67434(11) 0.84089(10) 0.57730(11) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.64957(12) 0.95111(11) 0.56261(12) 0.0199(3) Uani 1 1 d . . . . .
H2A H 0.6819 0.9755 0.5017 0.030 Uiso 1 1 calc R U . . .
H2B H 0.6738 0.9801 0.6147 0.030 Uiso 1 1 calc R U . . .
H2C H 0.5772 0.9680 0.5620 0.030 Uiso 1 1 calc R U . . .
C3 C 0.62306(11) 0.80798(11) 0.67504(11) 0.0162(3) Uani 1 1 d . . . . .
H3A H 0.5507 0.8244 0.6737 0.024 Uiso 1 1 calc R U . . .
H3B H 0.6470 0.8406 0.7249 0.024 Uiso 1 1 calc R U . . .
H3C H 0.6389 0.7380 0.6886 0.024 Uiso 1 1 calc R U . . .
C4 C 0.94691(11) 0.58330(10) 0.61032(10) 0.0125(3) Uani 1 1 d . . . . .
C5 C 0.90029(12) 0.43040(11) 0.64472(11) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.8496 0.3889 0.6558 0.020 Uiso 1 1 calc R U . . .
C6 C 0.99986(12) 0.38990(11) 0.65085(12) 0.0193(3) Uani 1 1 d . . . . .
H6 H 1.0158 0.3224 0.6658 0.023 Uiso 1 1 calc R U . . .
C7 C 1.07394(11) 0.44849(11) 0.63516(11) 0.0174(3) Uani 1 1 d . . . . .
H7 H 1.1417 0.4219 0.6385 0.021 Uiso 1 1 calc R U . . .
C8 C 1.04882(11) 0.54866(11) 0.61405(10) 0.0145(3) Uani 1 1 d . . . . .
C9 C 1.12127(11) 0.61552(11) 0.59955(11) 0.0165(3) Uani 1 1 d . . . . .
H9 H 1.1899 0.5922 0.6033 0.020 Uiso 1 1 calc R U . . .
C10 C 1.09364(11) 0.71145(11) 0.58052(11) 0.0168(3) Uani 1 1 d . . . . .
H10 H 1.1431 0.7543 0.5695 0.020 Uiso 1 1 calc R U . . .
C11 C 0.99056(11) 0.74867(11) 0.57690(10) 0.0148(3) Uani 1 1 d . . . . .
C12 C 0.95689(12) 0.84780(11) 0.55915(11) 0.0176(3) Uani 1 1 d . . . . .
H12 H 1.0035 0.8934 0.5477 0.021 Uiso 1 1 calc R U . . .
C13 C 0.85682(12) 0.87815(11) 0.55842(11) 0.0170(3) Uani 1 1 d . . . . .
H13 H 0.8342 0.9448 0.5457 0.020 Uiso 1 1 calc R U . . .
C14 C 0.78728(11) 0.81066(10) 0.57654(10) 0.0130(3) Uani 1 1 d . . . . .
C15 C 0.91716(11) 0.68559(10) 0.59301(10) 0.0125(3) Uani 1 1 d . . . . .
C16 C 0.62301(11) 0.54619(11) 0.44974(10) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.66621(11) 0.40685(10) 0.54717(11) 0.0149(3) Uani 1 1 d . . . . .
H17 H 0.6935 0.3758 0.6038 0.018 Uiso 1 1 calc R U . . .
C18 C 0.62794(11) 0.35048(11) 0.48635(12) 0.0177(3) Uani 1 1 d . . . . .
H18 H 0.6294 0.2828 0.5017 0.021 Uiso 1 1 calc R U . . .
C19 C 0.58822(11) 0.39447(12) 0.40415(11) 0.0183(3) Uani 1 1 d . . . . .
H19 H 0.5636 0.3571 0.3613 0.022 Uiso 1 1 calc R U . . .
C20 C 0.58423(11) 0.49527(11) 0.38387(11) 0.0158(3) Uani 1 1 d . . . . .
C21 C 0.54121(12) 0.54754(12) 0.30122(11) 0.0191(3) Uani 1 1 d . . . . .
H21 H 0.5165 0.5134 0.2557 0.023 Uiso 1 1 calc R U . . .
C22 C 0.53565(12) 0.64473(12) 0.28773(11) 0.0201(3) Uani 1 1 d . . . . .
H22 H 0.5081 0.6779 0.2321 0.024 Uiso 1 1 calc R U . . .
C23 C 0.57052(12) 0.69884(12) 0.35565(11) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.56161(12) 0.80007(12) 0.34817(12) 0.0212(3) Uani 1 1 d . . . . .
H24 H 0.5333 0.8365 0.2945 0.025 Uiso 1 1 calc R U . . .
C25 C 0.59366(12) 0.84634(11) 0.41815(12) 0.0192(3) Uani 1 1 d . . . . .
H25 H 0.5870 0.9148 0.4131 0.023 Uiso 1 1 calc R U . . .
C26 C 0.63653(11) 0.79249(10) 0.49765(11) 0.0142(3) Uani 1 1 d . . . . .
C27 C 0.61445(11) 0.64986(11) 0.43623(10) 0.0135(3) Uani 1 1 d . . . . .
Fe2 Fe 0.70914(2) 0.68725(2) 0.97655(2) 0.01063(6) Uani 1 1 d . . . . .
N5 N 0.73280(9) 0.55487(9) 1.06562(9) 0.0128(2) Uani 1 1 d . . . . .
N6 N 0.86408(9) 0.68322(9) 1.00707(9) 0.0118(2) Uani 1 1 d . . . . .
N7 N 0.55679(9) 0.73296(9) 1.02143(9) 0.0132(2) Uani 1 1 d . . . . .
N8 N 0.71120(9) 0.83843(8) 0.99460(9) 0.0123(2) Uani 1 1 d . . . . .
C31 C 0.88234(11) 0.84316(10) 0.92267(11) 0.0137(3) Uani 1 1 d . . . . .
C32 C 0.85380(11) 0.81776(11) 0.82581(11) 0.0154(3) Uani 1 1 d . . . . .
H32A H 0.8066 0.7698 0.8368 0.023 Uiso 1 1 calc R U . . .
H32B H 0.9138 0.7913 0.7891 0.023 Uiso 1 1 calc R U . . .
H32C H 0.8229 0.8761 0.7902 0.023 Uiso 1 1 calc R U . . .
C33 C 0.96054(12) 0.91398(11) 0.90001(12) 0.0178(3) Uani 1 1 d . . . . .
H33A H 0.9315 0.9721 0.8628 0.027 Uiso 1 1 calc R U . . .
H33B H 1.0184 0.8834 0.8632 0.027 Uiso 1 1 calc R U . . .
H33C H 0.9816 0.9315 0.9597 0.027 Uiso 1 1 calc R U . . .
C34 C 0.54377(11) 0.82094(10) 1.05645(10) 0.0128(3) Uani 1 1 d . . . . .
C35 C 0.47870(11) 0.68377(10) 1.02739(11) 0.0149(3) Uani 1 1 d . . . . .
H35 H 0.4868 0.6232 1.0018 0.018 Uiso 1 1 calc R U . . .
C36 C 0.38487(11) 0.71728(11) 1.06973(11) 0.0167(3) Uani 1 1 d . . . . .
H36 H 0.3309 0.6799 1.0725 0.020 Uiso 1 1 calc R U . . .
C37 C 0.37206(11) 0.80470(11) 1.10709(11) 0.0164(3) Uani 1 1 d . . . . .
H37 H 0.3093 0.8281 1.1367 0.020 Uiso 1 1 calc R U . . .
C38 C 0.45290(11) 0.85957(10) 1.10116(10) 0.0141(3) Uani 1 1 d . . . . .
C39 C 0.44635(12) 0.95148(11) 1.13863(11) 0.0163(3) Uani 1 1 d . . . . .
H39 H 0.3856 0.9769 1.1704 0.020 Uiso 1 1 calc R U . . .
C40 C 0.52530(12) 1.00230(11) 1.12935(11) 0.0162(3) Uani 1 1 d . . . . .
H40 H 0.5197 1.0624 1.1557 0.019 Uiso 1 1 calc R U . . .
C41 C 0.61772(11) 0.96653(10) 1.08011(10) 0.0144(3) Uani 1 1 d . . . . .
C42 C 0.70004(12) 1.01846(11) 1.06282(11) 0.0163(3) Uani 1 1 d . . . . .
H42 H 0.6976 1.0797 1.0861 0.020 Uiso 1 1 calc R U . . .
C43 C 0.78441(12) 0.98044(11) 1.01196(11) 0.0163(3) Uani 1 1 d . . . . .
H43 H 0.8399 1.0160 0.9993 0.020 Uiso 1 1 calc R U . . .
C44 C 0.78881(11) 0.88901(10) 0.97856(10) 0.0130(3) Uani 1 1 d . . . . .
C45 C 0.62715(11) 0.87610(10) 1.04396(10) 0.0129(3) Uani 1 1 d . . . . .
C46 C 0.82876(11) 0.53155(10) 1.08890(10) 0.0123(3) Uani 1 1 d . . . . .
C47 C 0.66902(12) 0.49085(11) 1.09133(10) 0.0149(3) Uani 1 1 d . . . . .
H47 H 0.6018 0.5071 1.0758 0.018 Uiso 1 1 calc R U . . .
C48 C 0.69657(12) 0.40018(11) 1.14039(11) 0.0176(3) Uani 1 1 d . . . . .
H48 H 0.6489 0.3561 1.1570 0.021 Uiso 1 1 calc R U . . .
C49 C 0.79305(12) 0.37632(11) 1.16398(11) 0.0177(3) Uani 1 1 d . . . . .
H49 H 0.8131 0.3151 1.1967 0.021 Uiso 1 1 calc R U . . .
C50 C 0.86249(11) 0.44319(10) 1.13935(10) 0.0144(3) Uani 1 1 d . . . . .
C51 C 0.96433(12) 0.42428(11) 1.16289(11) 0.0163(3) Uani 1 1 d . . . . .
H51 H 0.9873 0.3637 1.1953 0.020 Uiso 1 1 calc R U . . .
C52 C 1.02825(12) 0.49084(11) 1.13993(10) 0.0163(3) Uani 1 1 d . . . . .
H52 H 1.0950 0.4772 1.1574 0.020 Uiso 1 1 calc R U . . .
C53 C 0.99559(11) 0.58220(11) 1.08915(10) 0.0144(3) Uani 1 1 d . . . . .
C54 C 1.05772(11) 0.65498(11) 1.06485(11) 0.0169(3) Uani 1 1 d . . . . .
H54 H 1.1240 0.6462 1.0840 0.020 Uiso 1 1 calc R U . . .
C55 C 1.02198(11) 0.73901(11) 1.01321(11) 0.0166(3) Uani 1 1 d . . . . .
H55 H 1.0633 0.7890 0.9976 0.020 Uiso 1 1 calc R U . . .
C56 C 0.92424(11) 0.75137(10) 0.98328(10) 0.0130(3) Uani 1 1 d . . . . .
C57 C 0.89757(11) 0.60128(10) 1.06072(10) 0.0123(3) Uani 1 1 d . . . . .
P1 P 0.70293(3) 0.12735(3) 0.30395(3) 0.01630(8) Uani 1 1 d . . . . .
F1 F 0.62420(7) 0.17951(7) 0.22999(7) 0.0236(2) Uani 1 1 d . . . . .
F2 F 0.78191(7) 0.07554(7) 0.37602(7) 0.0261(2) Uani 1 1 d . . . . .
F3 F 0.72747(8) 0.23081(7) 0.32581(7) 0.0241(2) Uani 1 1 d . . . . .
F4 F 0.67707(8) 0.02435(7) 0.28119(8) 0.0280(2) Uani 1 1 d . . . . .
F5 F 0.78925(7) 0.12577(7) 0.21803(7) 0.0237(2) Uani 1 1 d . . . . .
F6 F 0.61628(7) 0.13001(8) 0.38882(7) 0.0264(2) Uani 1 1 d . . . . .
P2 P 0.83886(3) 0.13202(3) 0.68255(3) 0.01794(9) Uani 1 1 d . . . . .
F7 F 0.76482(8) 0.05687(7) 0.73056(8) 0.0284(2) Uani 1 1 d . . . . .
F8 F 0.91306(9) 0.20691(7) 0.63611(8) 0.0307(2) Uani 1 1 d . . . . .
F9 F 0.86718(8) 0.14856(7) 0.78744(7) 0.0279(2) Uani 1 1 d . . . . .
F10 F 0.80988(8) 0.11577(7) 0.57903(7) 0.0281(2) Uani 1 1 d . . . . .
F11 F 0.74978(9) 0.21855(7) 0.68916(8) 0.0324(2) Uani 1 1 d . . . . .
F12 F 0.92770(8) 0.04558(7) 0.67710(8) 0.0283(2) Uani 1 1 d . . . . .
N9 N 0.77654(14) 0.74107(14) 1.21487(14) 0.0433(4) Uani 1 1 d . . . . .
C61 C 0.81971(14) 0.80004(14) 1.23297(14) 0.0299(4) Uani 1 1 d . . . . .
C62 C 0.87665(17) 0.87516(15) 1.25384(19) 0.0440(5) Uani 1 1 d . . . . .
H62A H 0.9450 0.8633 1.2251 0.066 Uiso 1 1 calc R U . . .
H62B H 0.8779 0.8747 1.3231 0.066 Uiso 1 1 calc R U . . .
H62C H 0.8454 0.9381 1.2274 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.4456(11) . ?
S1 O3 1.4495(11) . ?
S1 O1 1.5038(11) . ?
S1 O2 1.5137(10) . ?
O1 Fe1 1.9334(11) . ?
O2 Fe2 1.9554(11) . ?
Fe1 N3 2.1507(12) . ?
Fe1 N1 2.1528(13) . ?
Fe1 N4 2.1632(12) . ?
Fe1 N2 2.1743(12) . ?
N1 C5 1.3337(19) . ?
N1 C4 1.3614(19) . ?
N2 C14 1.3415(18) . ?
N2 C15 1.3601(19) . ?
N3 C17 1.3328(19) . ?
N3 C16 1.3624(19) . ?
N4 C26 1.3380(19) . ?
N4 C27 1.3619(19) . ?
C1 C26 1.534(2) . ?
C1 C14 1.535(2) . ?
C1 C2 1.5367(19) . ?
C1 C3 1.544(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C8 1.408(2) . ?
C4 C15 1.442(2) . ?
C5 C6 1.402(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(2) . ?
C9 C10 1.356(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.431(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.405(2) . ?
C11 C12 1.411(2) . ?
C12 C13 1.370(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(2) . ?
C13 H13 0.9500 . ?
C16 C20 1.408(2) . ?
C16 C27 1.439(2) . ?
C17 C18 1.403(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.438(2) . ?
C21 C22 1.351(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.433(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.404(2) . ?
C23 C24 1.405(2) . ?
C24 C25 1.371(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(2) . ?
C25 H25 0.9500 . ?
Fe2 N5 2.1350(12) . ?
Fe2 N7 2.1447(13) . ?
Fe2 N8 2.1703(12) . ?
Fe2 N6 2.1750(12) . ?
N5 C47 1.3288(19) . ?
N5 C46 1.3607(19) . ?
N6 C56 1.3346(19) . ?
N6 C57 1.3577(19) . ?
N7 C35 1.330(2) . ?
N7 C34 1.3653(19) . ?
N8 C44 1.3351(19) . ?
N8 C45 1.3604(19) . ?
C31 C33 1.537(2) . ?
C31 C44 1.540(2) . ?
C31 C56 1.542(2) . ?
C31 C32 1.545(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C38 1.406(2) . ?
C34 C45 1.440(2) . ?
C35 C36 1.404(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.437(2) . ?
C39 C40 1.352(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.438(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(2) . ?
C41 C45 1.407(2) . ?
C42 C43 1.375(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(2) . ?
C43 H43 0.9500 . ?
C46 C50 1.406(2) . ?
C46 C57 1.441(2) . ?
C47 C48 1.405(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.412(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.434(2) . ?
C51 C52 1.352(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.438(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.404(2) . ?
C53 C57 1.407(2) . ?
C54 C55 1.375(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.411(2) . ?
C55 H55 0.9500 . ?
P1 F2 1.5953(10) . ?
P1 F3 1.5999(10) . ?
P1 F4 1.6039(10) . ?
P1 F6 1.6044(10) . ?
P1 F5 1.6115(10) . ?
P1 F1 1.6121(10) . ?
P2 F10 1.5958(11) . ?
P2 F12 1.5990(10) . ?
P2 F8 1.6003(10) . ?
P2 F11 1.6031(10) . ?
P2 F7 1.6079(10) . ?
P2 F9 1.6122(11) . ?
N9 C61 1.137(3) . ?
C61 C62 1.455(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
O4 S1 O3 113.94(7) . . ?
O4 S1 O1 109.85(7) . . ?
O3 S1 O1 108.20(6) . . ?
O4 S1 O2 109.38(7) . . ?
O3 S1 O2 110.39(6) . . ?
O1 S1 O2 104.68(6) . . ?
S1 O1 Fe1 134.99(7) . . ?
S1 O2 Fe2 130.08(7) . . ?
O1 Fe1 N3 94.52(5) . . ?
O1 Fe1 N1 106.67(5) . . ?
N3 Fe1 N1 99.66(5) . . ?
O1 Fe1 N4 115.66(5) . . ?
N3 Fe1 N4 77.20(5) . . ?
N1 Fe1 N4 137.67(5) . . ?
O1 Fe1 N2 123.56(5) . . ?
N3 Fe1 N2 141.38(5) . . ?
N1 Fe1 N2 77.11(5) . . ?
N4 Fe1 N2 80.12(5) . . ?
C5 N1 C4 117.76(13) . . ?
C5 N1 Fe1 128.06(10) . . ?
C4 N1 Fe1 114.17(9) . . ?
C14 N2 C15 119.14(13) . . ?
C14 N2 Fe1 127.06(10) . . ?
C15 N2 Fe1 113.53(9) . . ?
C17 N3 C16 117.95(13) . . ?
C17 N3 Fe1 128.24(11) . . ?
C16 N3 Fe1 113.81(9) . . ?
C26 N4 C27 119.44(13) . . ?
C26 N4 Fe1 126.96(10) . . ?
C27 N4 Fe1 113.21(9) . . ?
C26 C1 C14 107.05(12) . . ?
C26 C1 C2 111.16(12) . . ?
C14 C1 C2 111.47(12) . . ?
C26 C1 C3 110.57(12) . . ?
C14 C1 C3 110.09(12) . . ?
C2 C1 C3 106.54(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C8 123.05(13) . . ?
N1 C4 C15 117.52(13) . . ?
C8 C4 C15 119.42(13) . . ?
N1 C5 C6 122.94(14) . . ?
N1 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 119.43(14) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 119.47(14) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C4 C8 C7 117.33(14) . . ?
C4 C8 C9 119.48(13) . . ?
C7 C8 C9 123.16(14) . . ?
C10 C9 C8 121.17(14) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.50(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C15 C11 C12 116.77(14) . . ?
C15 C11 C10 119.98(13) . . ?
C12 C11 C10 123.24(14) . . ?
C13 C12 C11 119.90(14) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.18(14) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N2 C14 C13 120.83(14) . . ?
N2 C14 C1 116.88(13) . . ?
C13 C14 C1 122.29(13) . . ?
N2 C15 C11 123.18(13) . . ?
N2 C15 C4 117.41(13) . . ?
C11 C15 C4 119.41(13) . . ?
N3 C16 C20 122.94(14) . . ?
N3 C16 C27 117.30(13) . . ?
C20 C16 C27 119.71(14) . . ?
N3 C17 C18 122.96(14) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C19 C18 C17 119.14(14) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.57(14) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C16 C20 C19 117.34(14) . . ?
C16 C20 C21 119.34(14) . . ?
C19 C20 C21 123.31(14) . . ?
C22 C21 C20 120.59(15) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.32(15) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C27 C23 C24 116.67(15) . . ?
C27 C23 C22 119.46(15) . . ?
C24 C23 C22 123.85(15) . . ?
C25 C24 C23 120.15(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.15(15) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N4 C26 C25 120.53(14) . . ?
N4 C26 C1 117.37(13) . . ?
C25 C26 C1 122.09(13) . . ?
N4 C27 C23 123.06(14) . . ?
N4 C27 C16 117.41(13) . . ?
C23 C27 C16 119.48(14) . . ?
O2 Fe2 N5 99.32(5) . . ?
O2 Fe2 N7 105.92(5) . . ?
N5 Fe2 N7 99.85(5) . . ?
O2 Fe2 N8 124.70(5) . . ?
N5 Fe2 N8 135.23(5) . . ?
N7 Fe2 N8 77.36(5) . . ?
O2 Fe2 N6 108.26(5) . . ?
N5 Fe2 N6 78.02(5) . . ?
N7 Fe2 N6 145.65(5) . . ?
N8 Fe2 N6 80.56(5) . . ?
C47 N5 C46 118.24(13) . . ?
C47 N5 Fe2 127.92(10) . . ?
C46 N5 Fe2 113.45(9) . . ?
C56 N6 C57 119.46(13) . . ?
C56 N6 Fe2 127.99(10) . . ?
C57 N6 Fe2 112.48(9) . . ?
C35 N7 C34 118.01(13) . . ?
C35 N7 Fe2 128.62(10) . . ?
C34 N7 Fe2 113.04(10) . . ?
C44 N8 C45 119.26(13) . . ?
C44 N8 Fe2 127.51(10) . . ?
C45 N8 Fe2 112.05(9) . . ?
C33 C31 C44 111.34(12) . . ?
C33 C31 C56 111.23(12) . . ?
C44 C31 C56 107.68(12) . . ?
C33 C31 C32 106.57(12) . . ?
C44 C31 C32 109.51(12) . . ?
C56 C31 C32 110.53(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C38 122.84(14) . . ?
N7 C34 C45 117.37(13) . . ?
C38 C34 C45 119.77(13) . . ?
N7 C35 C36 123.01(14) . . ?
N7 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C37 C36 C35 119.17(14) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 119.48(14) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C34 C38 C37 117.44(14) . . ?
C34 C38 C39 119.31(14) . . ?
C37 C38 C39 123.25(14) . . ?
C40 C39 C38 121.04(14) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.80(14) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C45 116.85(14) . . ?
C42 C41 C40 123.53(14) . . ?
C45 C41 C40 119.59(14) . . ?
C43 C42 C41 119.79(14) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.22(14) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
N8 C44 C43 120.79(14) . . ?
N8 C44 C31 117.31(12) . . ?
C43 C44 C31 121.90(13) . . ?
N8 C45 C41 123.07(14) . . ?
N8 C45 C34 117.50(13) . . ?
C41 C45 C34 119.40(13) . . ?
N5 C46 C50 122.68(14) . . ?
N5 C46 C57 117.95(13) . . ?
C50 C46 C57 119.37(13) . . ?
N5 C47 C48 122.95(14) . . ?
N5 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 119.06(14) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 119.58(14) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C46 C50 C49 117.46(14) . . ?
C46 C50 C51 119.59(14) . . ?
C49 C50 C51 122.94(14) . . ?
C52 C51 C50 121.34(14) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 120.28(14) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C57 117.10(13) . . ?
C54 C53 C52 123.03(14) . . ?
C57 C53 C52 119.87(14) . . ?
C55 C54 C53 119.50(14) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.30(14) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
N6 C56 C55 120.69(13) . . ?
N6 C56 C31 117.34(13) . . ?
C55 C56 C31 121.97(13) . . ?
N6 C57 C53 122.83(14) . . ?
N6 C57 C46 117.77(13) . . ?
C53 C57 C46 119.40(13) . . ?
F2 P1 F3 90.47(6) . . ?
F2 P1 F4 90.33(6) . . ?
F3 P1 F4 179.20(6) . . ?
F2 P1 F6 90.66(5) . . ?
F3 P1 F6 89.85(6) . . ?
F4 P1 F6 90.03(6) . . ?
F2 P1 F5 89.95(6) . . ?
F3 P1 F5 89.85(5) . . ?
F4 P1 F5 90.26(6) . . ?
F6 P1 F5 179.32(6) . . ?
F2 P1 F1 179.26(6) . . ?
F3 P1 F1 89.62(5) . . ?
F4 P1 F1 89.59(5) . . ?
F6 P1 F1 90.07(5) . . ?
F5 P1 F1 89.32(5) . . ?
F10 P2 F12 90.36(6) . . ?
F10 P2 F8 90.33(6) . . ?
F12 P2 F8 90.15(6) . . ?
F10 P2 F11 90.17(6) . . ?
F12 P2 F11 179.43(6) . . ?
F8 P2 F11 90.06(6) . . ?
F10 P2 F7 90.41(6) . . ?
F12 P2 F7 89.76(6) . . ?
F8 P2 F7 179.25(6) . . ?
F11 P2 F7 90.02(6) . . ?
F10 P2 F9 179.52(6) . . ?
F12 P2 F9 90.00(6) . . ?
F8 P2 F9 89.99(6) . . ?
F11 P2 F9 89.47(6) . . ?
F7 P2 F9 89.27(6) . . ?
N9 C61 C62 178.5(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
O4 S1 O1 Fe1 -61.34(11) . . . . ?
O3 S1 O1 Fe1 173.72(9) . . . . ?
O2 S1 O1 Fe1 56.00(11) . . . . ?
O4 S1 O2 Fe2 -84.28(10) . . . . ?
O3 S1 O2 Fe2 41.84(11) . . . . ?
O1 S1 O2 Fe2 158.06(8) . . . . ?
C5 N1 C4 C8 2.0(2) . . . . ?
Fe1 N1 C4 C8 -178.63(11) . . . . ?
C5 N1 C4 C15 -176.79(13) . . . . ?
Fe1 N1 C4 C15 2.56(16) . . . . ?
C4 N1 C5 C6 -1.3(2) . . . . ?
Fe1 N1 C5 C6 179.46(12) . . . . ?
N1 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
N1 C4 C8 C7 -1.4(2) . . . . ?
C15 C4 C8 C7 177.38(13) . . . . ?
N1 C4 C8 C9 -179.47(13) . . . . ?
C15 C4 C8 C9 -0.7(2) . . . . ?
C6 C7 C8 C4 0.0(2) . . . . ?
C6 C7 C8 C9 178.03(15) . . . . ?
C4 C8 C9 C10 -1.2(2) . . . . ?
C7 C8 C9 C10 -179.18(15) . . . . ?
C8 C9 C10 C11 1.6(2) . . . . ?
C9 C10 C11 C15 -0.1(2) . . . . ?
C9 C10 C11 C12 178.84(15) . . . . ?
C15 C11 C12 C13 0.1(2) . . . . ?
C10 C11 C12 C13 -178.86(15) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C15 N2 C14 C13 -0.5(2) . . . . ?
Fe1 N2 C14 C13 -174.00(11) . . . . ?
C15 N2 C14 C1 179.36(12) . . . . ?
Fe1 N2 C14 C1 5.86(18) . . . . ?
C12 C13 C14 N2 -0.6(2) . . . . ?
C12 C13 C14 C1 179.54(14) . . . . ?
C26 C1 C14 N2 -61.69(16) . . . . ?
C2 C1 C14 N2 176.55(13) . . . . ?
C3 C1 C14 N2 58.54(17) . . . . ?
C26 C1 C14 C13 118.16(15) . . . . ?
C2 C1 C14 C13 -3.6(2) . . . . ?
C3 C1 C14 C13 -121.60(15) . . . . ?
C14 N2 C15 C11 1.5(2) . . . . ?
Fe1 N2 C15 C11 175.80(11) . . . . ?
C14 N2 C15 C4 -178.98(13) . . . . ?
Fe1 N2 C15 C4 -4.62(16) . . . . ?
C12 C11 C15 N2 -1.2(2) . . . . ?
C10 C11 C15 N2 177.74(13) . . . . ?
C12 C11 C15 C4 179.19(13) . . . . ?
C10 C11 C15 C4 -1.8(2) . . . . ?
N1 C4 C15 N2 1.4(2) . . . . ?
C8 C4 C15 N2 -177.41(13) . . . . ?
N1 C4 C15 C11 -178.96(13) . . . . ?
C8 C4 C15 C11 2.2(2) . . . . ?
C17 N3 C16 C20 -3.7(2) . . . . ?
Fe1 N3 C16 C20 176.54(11) . . . . ?
C17 N3 C16 C27 173.92(13) . . . . ?
Fe1 N3 C16 C27 -5.80(16) . . . . ?
C16 N3 C17 C18 2.7(2) . . . . ?
Fe1 N3 C17 C18 -177.62(11) . . . . ?
N3 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C20 -1.7(2) . . . . ?
N3 C16 C20 C19 2.0(2) . . . . ?
C27 C16 C20 C19 -175.56(13) . . . . ?
N3 C16 C20 C21 -179.16(14) . . . . ?
C27 C16 C20 C21 3.2(2) . . . . ?
C18 C19 C20 C16 0.7(2) . . . . ?
C18 C19 C20 C21 -178.00(14) . . . . ?
C16 C20 C21 C22 -1.6(2) . . . . ?
C19 C20 C21 C22 177.12(15) . . . . ?
C20 C21 C22 C23 -1.1(2) . . . . ?
C21 C22 C23 C27 2.2(2) . . . . ?
C21 C22 C23 C24 -176.29(16) . . . . ?
C27 C23 C24 C25 -0.9(2) . . . . ?
C22 C23 C24 C25 177.59(16) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C27 N4 C26 C25 -0.4(2) . . . . ?
Fe1 N4 C26 C25 171.86(11) . . . . ?
C27 N4 C26 C1 -179.71(13) . . . . ?
Fe1 N4 C26 C1 -7.47(19) . . . . ?
C24 C25 C26 N4 0.2(2) . . . . ?
C24 C25 C26 C1 179.45(14) . . . . ?
C14 C1 C26 N4 62.92(16) . . . . ?
C2 C1 C26 N4 -175.12(13) . . . . ?
C3 C1 C26 N4 -57.00(17) . . . . ?
C14 C1 C26 C25 -116.40(15) . . . . ?
C2 C1 C26 C25 5.6(2) . . . . ?
C3 C1 C26 C25 123.68(15) . . . . ?
C26 N4 C27 C23 -0.1(2) . . . . ?
Fe1 N4 C27 C23 -173.33(12) . . . . ?
C26 N4 C27 C16 -177.48(13) . . . . ?
Fe1 N4 C27 C16 9.26(16) . . . . ?
C24 C23 C27 N4 0.7(2) . . . . ?
C22 C23 C27 N4 -177.86(14) . . . . ?
C24 C23 C27 C16 178.08(14) . . . . ?
C22 C23 C27 C16 -0.5(2) . . . . ?
N3 C16 C27 N4 -2.4(2) . . . . ?
C20 C16 C27 N4 175.32(13) . . . . ?
N3 C16 C27 C23 -179.92(13) . . . . ?
C20 C16 C27 C23 -2.2(2) . . . . ?
C35 N7 C34 C38 2.3(2) . . . . ?
Fe2 N7 C34 C38 -171.59(11) . . . . ?
C35 N7 C34 C45 -176.07(13) . . . . ?
Fe2 N7 C34 C45 10.01(16) . . . . ?
C34 N7 C35 C36 -1.5(2) . . . . ?
Fe2 N7 C35 C36 171.36(11) . . . . ?
N7 C35 C36 C37 -0.1(2) . . . . ?
C35 C36 C37 C38 0.8(2) . . . . ?
N7 C34 C38 C37 -1.6(2) . . . . ?
C45 C34 C38 C37 176.75(13) . . . . ?
N7 C34 C38 C39 178.13(13) . . . . ?
C45 C34 C38 C39 -3.5(2) . . . . ?
C36 C37 C38 C34 0.0(2) . . . . ?
C36 C37 C38 C39 -179.72(14) . . . . ?
C34 C38 C39 C40 1.7(2) . . . . ?
C37 C38 C39 C40 -178.55(14) . . . . ?
C38 C39 C40 C41 1.1(2) . . . . ?
C39 C40 C41 C42 175.79(14) . . . . ?
C39 C40 C41 C45 -2.1(2) . . . . ?
C45 C41 C42 C43 0.5(2) . . . . ?
C40 C41 C42 C43 -177.53(14) . . . . ?
C41 C42 C43 C44 -1.0(2) . . . . ?
C45 N8 C44 C43 -0.1(2) . . . . ?
Fe2 N8 C44 C43 -166.63(11) . . . . ?
C45 N8 C44 C31 179.80(12) . . . . ?
Fe2 N8 C44 C31 13.24(18) . . . . ?
C42 C43 C44 N8 0.8(2) . . . . ?
C42 C43 C44 C31 -179.07(13) . . . . ?
C33 C31 C44 N8 173.60(12) . . . . ?
C56 C31 C44 N8 -64.23(16) . . . . ?
C32 C31 C44 N8 56.00(16) . . . . ?
C33 C31 C44 C43 -6.53(19) . . . . ?
C56 C31 C44 C43 115.64(15) . . . . ?
C32 C31 C44 C43 -124.13(14) . . . . ?
C44 N8 C45 C41 -0.5(2) . . . . ?
Fe2 N8 C45 C41 168.06(11) . . . . ?
C44 N8 C45 C34 177.60(12) . . . . ?
Fe2 N8 C45 C34 -13.88(16) . . . . ?
C42 C41 C45 N8 0.3(2) . . . . ?
C40 C41 C45 N8 178.34(13) . . . . ?
C42 C41 C45 C34 -177.75(13) . . . . ?
C40 C41 C45 C34 0.3(2) . . . . ?
N7 C34 C45 N8 2.81(19) . . . . ?
C38 C34 C45 N8 -175.64(13) . . . . ?
N7 C34 C45 C41 -179.06(13) . . . . ?
C38 C34 C45 C41 2.5(2) . . . . ?
C47 N5 C46 C50 -0.5(2) . . . . ?
Fe2 N5 C46 C50 -173.86(11) . . . . ?
C47 N5 C46 C57 179.95(13) . . . . ?
Fe2 N5 C46 C57 6.54(16) . . . . ?
C46 N5 C47 C48 -0.7(2) . . . . ?
Fe2 N5 C47 C48 171.63(11) . . . . ?
N5 C47 C48 C49 0.7(2) . . . . ?
C47 C48 C49 C50 0.5(2) . . . . ?
N5 C46 C50 C49 1.5(2) . . . . ?
C57 C46 C50 C49 -178.86(13) . . . . ?
N5 C46 C50 C51 -178.89(13) . . . . ?
C57 C46 C50 C51 0.7(2) . . . . ?
C48 C49 C50 C46 -1.5(2) . . . . ?
C48 C49 C50 C51 178.93(14) . . . . ?
C46 C50 C51 C52 1.9(2) . . . . ?
C49 C50 C51 C52 -178.58(14) . . . . ?
C50 C51 C52 C53 -1.3(2) . . . . ?
C51 C52 C53 C54 178.74(15) . . . . ?
C51 C52 C53 C57 -1.9(2) . . . . ?
C57 C53 C54 C55 -1.7(2) . . . . ?
C52 C53 C54 C55 177.65(14) . . . . ?
C53 C54 C55 C56 -1.2(2) . . . . ?
C57 N6 C56 C55 0.1(2) . . . . ?
Fe2 N6 C56 C55 176.66(10) . . . . ?
C57 N6 C56 C31 -179.74(12) . . . . ?
Fe2 N6 C56 C31 -3.13(19) . . . . ?
C54 C55 C56 N6 2.1(2) . . . . ?
C54 C55 C56 C31 -178.11(14) . . . . ?
C33 C31 C56 N6 -179.24(13) . . . . ?
C44 C31 C56 N6 58.52(16) . . . . ?
C32 C31 C56 N6 -61.06(17) . . . . ?
C33 C31 C56 C55 0.97(19) . . . . ?
C44 C31 C56 C55 -121.27(15) . . . . ?
C32 C31 C56 C55 119.15(15) . . . . ?
C56 N6 C57 C53 -3.2(2) . . . . ?
Fe2 N6 C57 C53 179.72(11) . . . . ?
C56 N6 C57 C46 176.98(13) . . . . ?
Fe2 N6 C57 C46 -0.12(16) . . . . ?
C54 C53 C57 N6 4.0(2) . . . . ?
C52 C53 C57 N6 -175.39(13) . . . . ?
C54 C53 C57 C46 -176.17(13) . . . . ?
C52 C53 C57 C46 4.4(2) . . . . ?
N5 C46 C57 N6 -4.37(19) . . . . ?
C50 C46 C57 N6 176.02(13) . . . . ?
N5 C46 C57 C53 175.78(13) . . . . ?
C50 C46 C57 C53 -3.8(2) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_complex8
_database_code_depnum_ccdc_archive 'CCDC 1857317'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data_n691b-sr
# Linda Shimon
# Kaiji Sehn Ronny Neumann

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H35 Cu F12 N5 P2'
_chemical_formula_weight         879.16

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'
Cu Cu 0.3201 1.2651 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.4834(8)
_cell_length_b                   28.3893(16)
_cell_length_c                   20.6218(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.475(6)
_cell_angle_gamma                90
_cell_volume                     7228.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10339
_cell_measurement_theta_min      3.6360
_cell_measurement_theta_max      28.8530

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             3576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64939
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.510
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15700
_reflns_number_gt                10521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+26.2075P] 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         15700
_refine_ls_number_parameters     1035
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.013
_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
CU1 Cu 0.42819(4) 0.70399(2) 0.87419(2) 0.01807(13) Uani 1 1 d . . . . .
N1 N 0.3489(3) 0.75947(13) 0.90041(17) 0.0192(8) Uani 1 1 d . . . . .
N2 N 0.3997(3) 0.67744(12) 0.95763(16) 0.0168(7) Uani 1 1 d . . . . .
N3 N 0.4756(3) 0.64331(12) 0.84381(16) 0.0171(7) Uani 1 1 d . . . . .
N4 N 0.4907(3) 0.73011(12) 0.79846(16) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.3096(4) 0.79691(16) 0.8675(2) 0.0238(10) Uani 1 1 d . . . . .
H1 H 0.315257 0.799014 0.822111 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2596(4) 0.83372(17) 0.8969(2) 0.0274(10) Uani 1 1 d . . . . .
H2 H 0.230173 0.859862 0.871560 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2537(4) 0.83165(17) 0.9623(3) 0.0314(12) Uani 1 1 d . . . . .
H3 H 0.225127 0.857471 0.983588 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2896(3) 0.79169(16) 0.9978(2) 0.0217(9) Uani 1 1 d . . . . .
C5 C 0.3355(3) 0.75566(15) 0.9646(2) 0.0186(9) Uani 1 1 d . . . . .
C6 C 0.2816(4) 0.78416(18) 1.0665(2) 0.0291(11) Uani 1 1 d . . . . .
H6 H 0.254122 0.808589 1.090846 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3125(4) 0.74327(18) 1.0963(2) 0.0264(11) Uani 1 1 d . . . . .
H7 H 0.306713 0.739390 1.141369 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3540(3) 0.70532(16) 1.0613(2) 0.0224(9) Uani 1 1 d . U . . .
C9 C 0.3656(3) 0.71213(15) 0.9948(2) 0.0190(9) Uani 1 1 d . . . . .
C10 C 0.3818(4) 0.66091(17) 1.0876(2) 0.0246(10) Uani 1 1 d . . . . .
H10 H 0.377800 0.654793 1.132464 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4147(4) 0.62637(17) 1.0493(2) 0.0241(10) Uani 1 1 d . . . . .
H11 H 0.432425 0.596134 1.067559 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4229(3) 0.63496(15) 0.9823(2) 0.0192(9) Uani 1 1 d . . . . .
C13 C 0.4485(3) 0.59260(15) 0.9409(2) 0.0184(9) Uani 1 1 d . . . . .
C14 C 0.4693(3) 0.60072(16) 0.8701(2) 0.0205(9) Uani 1 1 d . . . . .
C15 C 0.4857(4) 0.56105(17) 0.8321(2) 0.0263(10) Uani 1 1 d . . . . .
H15 H 0.479908 0.530608 0.850399 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5096(4) 0.56469(17) 0.7702(2) 0.0261(10) Uani 1 1 d . . . . .
H16 H 0.517637 0.537184 0.745121 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5223(3) 0.60957(16) 0.7435(2) 0.0214(9) Uani 1 1 d . . . . .
C18 C 0.5029(3) 0.64771(15) 0.78256(19) 0.0173(9) Uani 1 1 d . . . . .
C19 C 0.5528(4) 0.61846(18) 0.6802(2) 0.0262(10) Uani 1 1 d . . . . .
H19 H 0.564331 0.592616 0.652797 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5655(3) 0.66282(17) 0.6587(2) 0.0249(10) Uani 1 1 d . . . . .
H20 H 0.586463 0.667676 0.616774 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5479(3) 0.70235(17) 0.6983(2) 0.0220(9) Uani 1 1 d . U . . .
C22 C 0.5133(3) 0.69448(15) 0.7591(2) 0.0178(9) Uani 1 1 d . U . . .
C23 C 0.5626(3) 0.74929(17) 0.6802(2) 0.0234(10) Uani 1 1 d . . . . .
H23 H 0.585044 0.756284 0.639157 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5445(4) 0.78484(17) 0.7219(2) 0.0260(10) Uani 1 1 d . . . . .
H24 H 0.556259 0.816701 0.710720 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5083(3) 0.77374(16) 0.7815(2) 0.0200(9) Uani 1 1 d . . . . .
H25 H 0.496063 0.798584 0.810369 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3484(4) 0.55896(15) 0.9381(2) 0.0241(10) Uani 1 1 d . . . . .
H26A H 0.365431 0.529003 0.917254 0.029 Uiso 1 1 calc R U . . .
H26B H 0.336973 0.551667 0.983534 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2446(3) 0.57834(16) 0.9014(2) 0.0239(10) Uani 1 1 d . . . . .
H27A H 0.253837 0.583584 0.855043 0.029 Uiso 1 1 calc R U . . .
H27B H 0.229257 0.609204 0.920367 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1486(4) 0.54585(18) 0.9036(3) 0.0324(11) Uani 1 1 d . . . . .
H28A H 0.163166 0.515264 0.883578 0.039 Uiso 1 1 calc R U . . .
H28B H 0.140570 0.539937 0.949987 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0436(4) 0.5659(2) 0.8681(3) 0.0407(13) Uani 1 1 d . . . . .
H29A H 0.028804 0.596220 0.887710 0.061 Uiso 1 1 calc R U . . .
H29B H -0.015766 0.543975 0.872017 0.061 Uiso 1 1 calc R U . . .
H29C H 0.049878 0.570436 0.821743 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5503(3) 0.56698(16) 0.9771(2) 0.0233(10) Uani 1 1 d . . . . .
H30A H 0.535396 0.557254 1.021023 0.028 Uiso 1 1 calc R U . . .
H30B H 0.562634 0.538032 0.952499 0.028 Uiso 1 1 calc R U . . .
C31 C 0.6535(4) 0.59625(16) 0.9855(2) 0.0266(10) Uani 1 1 d . . . . .
H31A H 0.676733 0.601312 0.942167 0.032 Uiso 1 1 calc R U . . .
H31B H 0.639015 0.627432 1.003875 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7432(4) 0.5718(2) 1.0307(3) 0.0411(13) Uani 1 1 d . . . . .
H32A H 0.753079 0.539629 1.014158 0.049 Uiso 1 1 calc R U . . .
H32B H 0.721792 0.568996 1.074916 0.049 Uiso 1 1 calc R U . . .
C33 C 0.8508(4) 0.5985(2) 1.0360(4) 0.0598(19) Uani 1 1 d . . . . .
H33A H 0.872964 0.600922 0.992459 0.090 Uiso 1 1 calc R U . . .
H33B H 0.906373 0.581416 1.065447 0.090 Uiso 1 1 calc R U . . .
H33C H 0.841930 0.630112 1.053426 0.090 Uiso 1 1 calc R U . . .
CU2 Cu -0.07272(4) 0.70784(2) 0.61979(2) 0.01770(13) Uani 1 1 d . . . . .
N5 N -0.1357(3) 0.73383(12) 0.69546(16) 0.0175(7) Uani 1 1 d . . . . .
N6 N -0.1195(3) 0.64712(12) 0.65031(16) 0.0170(7) Uani 1 1 d . . . . .
N7 N -0.0452(3) 0.68097(12) 0.53649(16) 0.0162(7) Uani 1 1 d . . . . .
N8 N 0.0046(3) 0.76337(12) 0.59185(16) 0.0158(7) Uani 1 1 d . . . . .
C34 C -0.1551(3) 0.77781(15) 0.7125(2) 0.0201(9) Uani 1 1 d . . . . .
H34 H -0.143167 0.802808 0.683795 0.024 Uiso 1 1 calc R U . . .
C35 C -0.1925(3) 0.78838(16) 0.7715(2) 0.0219(9) Uani 1 1 d . . . . .
H35 H -0.205908 0.820142 0.782351 0.026 Uiso 1 1 calc R U . . .
C36 C -0.2098(3) 0.75279(17) 0.8133(2) 0.0234(10) Uani 1 1 d . . . . .
H36 H -0.232708 0.759798 0.854203 0.028 Uiso 1 1 calc R U . . .
C37 C -0.1936(3) 0.70590(16) 0.79578(18) 0.0175(9) Uani 1 1 d . . . . .
C38 C -0.1582(3) 0.69807(15) 0.73529(18) 0.0160(9) Uani 1 1 d . U . . .
C39 C -0.2133(3) 0.66619(17) 0.8348(2) 0.0235(10) Uani 1 1 d . . . . .
H39 H -0.236469 0.671070 0.876171 0.028 Uiso 1 1 calc R U . . .
C40 C -0.1995(3) 0.62205(17) 0.8141(2) 0.0230(10) Uani 1 1 d . . . . .
H40 H -0.211025 0.596250 0.841617 0.028 Uiso 1 1 calc R U . . .
C41 C -0.1674(3) 0.61318(15) 0.7507(2) 0.0193(9) Uani 1 1 d . . . . .
C42 C -0.1471(3) 0.65156(15) 0.7121(2) 0.0183(9) Uani 1 1 d . . . . .
C43 C -0.1541(4) 0.56874(16) 0.7248(2) 0.0239(10) Uani 1 1 d . . . . .
H43 H -0.163393 0.541378 0.749854 0.029 Uiso 1 1 calc R U . . .
C44 C -0.1275(4) 0.56454(16) 0.6631(2) 0.0236(10) Uani 1 1 d . . . . .
H44 H -0.119378 0.534040 0.645489 0.028 Uiso 1 1 calc R U . . .
C45 C -0.1117(3) 0.60459(15) 0.6249(2) 0.0189(9) Uani 1 1 d . . . . .
C46 C -0.0938(3) 0.59629(15) 0.5537(2) 0.0202(9) Uani 1 1 d . . . . .
C47 C -0.0693(3) 0.63815(15) 0.5117(2) 0.0188(9) Uani 1 1 d . . . . .
C48 C -0.0620(4) 0.62963(16) 0.4448(2) 0.0241(10) Uani 1 1 d . . . . .
H48 H -0.081378 0.599507 0.426706 0.029 Uiso 1 1 calc R U . . .
C49 C -0.0279(4) 0.66352(16) 0.4057(2) 0.0242(10) Uani 1 1 d . . . . .
H49 H -0.023219 0.656991 0.361025 0.029 Uiso 1 1 calc R U . . .
C50 C 0.0004(3) 0.70828(15) 0.43220(19) 0.0182(9) Uani 1 1 d . . . . .
C51 C -0.0103(3) 0.71494(15) 0.4966(2) 0.0162(9) Uani 1 1 d . . . . .
C52 C 0.0421(3) 0.74581(17) 0.3961(2) 0.0235(10) Uani 1 1 d . . . . .
H52 H 0.049474 0.741479 0.351344 0.028 Uiso 1 1 calc R U . . .
C53 C 0.0706(3) 0.78715(16) 0.4261(2) 0.0227(10) Uani 1 1 d . . . . .
H53 H 0.097964 0.811653 0.401780 0.027 Uiso 1 1 calc R U . . .
C54 C 0.0608(3) 0.79501(15) 0.4928(2) 0.0201(9) Uani 1 1 d . . . . .
C55 C 0.0179(3) 0.75905(15) 0.52841(19) 0.0157(8) Uani 1 1 d . U . . .
C56 C 0.0951(3) 0.83621(16) 0.5287(2) 0.0239(10) Uani 1 1 d . . . . .
H56 H 0.124480 0.861744 0.507293 0.029 Uiso 1 1 calc R U . . .
C57 C 0.0863(4) 0.83954(16) 0.5935(2) 0.0243(10) Uani 1 1 d . . . . .
H57 H 0.110400 0.867093 0.617428 0.029 Uiso 1 1 calc R U . . .
C58 C 0.0415(3) 0.80218(15) 0.6247(2) 0.0197(9) Uani 1 1 d . . . . .
H58 H 0.037181 0.804400 0.670210 0.024 Uiso 1 1 calc R U . . .
C59 C -0.1994(3) 0.57143(16) 0.5195(2) 0.0231(10) Uani 1 1 d . . . . .
H59A H -0.188128 0.561924 0.474773 0.028 Uiso 1 1 calc R U . . .
H59B H -0.210448 0.542337 0.544099 0.028 Uiso 1 1 calc R U . . .
C60 C -0.3016(4) 0.60063(16) 0.5141(2) 0.0270(10) Uani 1 1 d . . . . .
H60A H -0.296858 0.626694 0.482730 0.032 Uiso 1 1 calc R U . . .
H60B H -0.307273 0.614706 0.557353 0.032 Uiso 1 1 calc R U . . .
C61 C -0.4027(4) 0.5722(2) 0.4915(3) 0.0475(15) Uani 1 1 d . . . . .
H61A H -0.409376 0.547113 0.524038 0.057 Uiso 1 1 calc R U . . .
H61B H -0.395306 0.556748 0.449334 0.057 Uiso 1 1 calc R U . . .
C62 C -0.5048(4) 0.6017(2) 0.4827(3) 0.0525(16) Uani 1 1 d . . . . .
H62A H -0.508591 0.619741 0.522811 0.079 Uiso 1 1 calc R U . . .
H62B H -0.568120 0.581036 0.473763 0.079 Uiso 1 1 calc R U . . .
H62C H -0.503670 0.623398 0.445865 0.079 Uiso 1 1 calc R U . . .
C63 C 0.0020(4) 0.56114(16) 0.5532(2) 0.0228(10) Uani 1 1 d . . . . .
H63A H -0.017206 0.530955 0.572554 0.027 Uiso 1 1 calc R U . . .
H63B H 0.011280 0.554888 0.507083 0.027 Uiso 1 1 calc R U . . .
C64 C 0.1099(3) 0.57819(15) 0.5904(2) 0.0221(9) Uani 1 1 d . . . . .
H64A H 0.127894 0.609217 0.572877 0.027 Uiso 1 1 calc R U . . .
H64B H 0.102930 0.582296 0.637223 0.027 Uiso 1 1 calc R U . . .
C65 C 0.2005(4) 0.54393(17) 0.5844(2) 0.0311(11) Uani 1 1 d . . . . .
H65A H 0.205873 0.539218 0.537387 0.037 Uiso 1 1 calc R U . . .
H65B H 0.182959 0.513144 0.602738 0.037 Uiso 1 1 calc R U . . .
C66 C 0.3095(4) 0.5607(2) 0.6196(3) 0.0435(14) Uani 1 1 d . . . . .
H66A H 0.326665 0.591482 0.602349 0.065 Uiso 1 1 calc R U . . .
H66B H 0.365731 0.537960 0.612633 0.065 Uiso 1 1 calc R U . . .
H66C H 0.306187 0.563403 0.666688 0.065 Uiso 1 1 calc R U . . .
P1 P -0.32362(9) 0.75034(4) 0.49792(5) 0.0178(2) Uani 1 1 d . . . . .
F1 F -0.3817(2) 0.77707(10) 0.43373(12) 0.0322(7) Uani 1 1 d . . . . .
F2 F -0.2654(2) 0.72358(10) 0.56248(12) 0.0312(6) Uani 1 1 d . . . . .
F3 F -0.2774(2) 0.71153(9) 0.45371(13) 0.0357(7) Uani 1 1 d . . . . .
F4 F -0.4287(2) 0.71943(11) 0.50076(14) 0.0367(7) Uani 1 1 d . . . . .
F5 F -0.3696(2) 0.78892(10) 0.54248(13) 0.0356(7) Uani 1 1 d . . . . .
F6 F -0.2184(2) 0.78117(11) 0.49531(15) 0.0384(7) Uani 1 1 d . . . . .
P2 P 0.35157(16) 0.42397(6) 0.72517(11) 0.0644(5) Uani 1 1 d . . . . .
F7 F 0.2508(4) 0.43340(17) 0.6720(2) 0.0886(14) Uani 1 1 d . . . . .
F8 F 0.4518(5) 0.4135(2) 0.7803(4) 0.151(3) Uani 1 1 d . . . . .
F9 F 0.3208(4) 0.46912(14) 0.7630(3) 0.0991(16) Uani 1 1 d . . . . .
F10 F 0.4262(5) 0.45489(17) 0.6866(4) 0.127(2) Uani 1 1 d . . . . .
F11 F 0.2810(5) 0.39322(15) 0.7661(2) 0.0945(16) Uani 1 1 d . . . . .
F12 F 0.3811(4) 0.37830(14) 0.6888(3) 0.0924(15) Uani 1 1 d . . . . .
P3 P 0.75324(11) 0.46963(5) 0.86415(7) 0.0328(3) Uani 1 1 d . . . . .
F13 F 0.7048(3) 0.49743(17) 0.8005(2) 0.0885(15) Uani 1 1 d . . . . .
F14 F 0.8012(3) 0.44144(14) 0.92812(18) 0.0630(10) Uani 1 1 d . . . . .
F15 F 0.7928(4) 0.51762(13) 0.8963(3) 0.0907(16) Uani 1 1 d . . . . .
F16 F 0.8638(3) 0.46429(13) 0.8361(2) 0.0706(12) Uani 1 1 d . . . . .
F17 F 0.6427(3) 0.47440(14) 0.8927(2) 0.0694(12) Uani 1 1 d . . . . .
F18 F 0.7163(4) 0.42070(14) 0.83239(19) 0.0788(13) Uani 1 1 d . . . . .
P4 P 0.17826(9) 0.68219(4) 0.74441(6) 0.0196(2) Uani 1 1 d . . . . .
F19 F 0.1157(2) 0.68419(10) 0.67056(13) 0.0321(6) Uani 1 1 d . . . . .
F20 F 0.2395(2) 0.68237(10) 0.81824(12) 0.0329(7) Uani 1 1 d . . . . .
F21A F 0.2375(10) 0.7305(3) 0.7350(3) 0.082(4) Uani 0.601(10) 1 d . . P A 1
F22A F 0.1237(10) 0.6330(3) 0.7493(3) 0.083(4) Uani 0.601(10) 1 d . . P A 1
F23A F 0.0808(5) 0.7079(4) 0.7658(3) 0.071(3) Uani 0.601(10) 1 d . U P A 1
F24A F 0.2753(6) 0.6570(4) 0.7158(4) 0.073(3) Uani 0.601(10) 1 d . U P A 1
F21B F 0.1445(12) 0.7362(3) 0.7522(4) 0.056(3) Uani 0.399(10) 1 d . U P A 2
F22B F 0.2119(12) 0.6312(3) 0.7421(4) 0.051(3) Uani 0.399(10) 1 d . U P A 2
F23B F 0.0729(6) 0.6673(5) 0.7751(4) 0.045(3) Uani 0.399(10) 1 d . U P A 2
F24B F 0.2815(7) 0.6968(6) 0.7190(4) 0.051(3) Uani 0.399(10) 1 d . U P A 2
N9 N 0.9744(6) 0.3711(2) 0.7477(2) 0.0645(17) Uani 1 1 d . . . . .
C67 C 1.0090(6) 0.4088(2) 0.7523(3) 0.0559(18) Uani 1 1 d . . . . .
C68 C 1.0513(7) 0.4560(3) 0.7552(5) 0.086(3) Uani 1 1 d . . . . .
H68A H 1.064267 0.465730 0.711416 0.129 Uiso 1 1 calc R U . . .
H68B H 1.119563 0.457047 0.785511 0.129 Uiso 1 1 calc R U . . .
H68C H 0.998933 0.477450 0.770640 0.129 Uiso 1 1 calc R U . . .
N10 N 0.8380(7) 0.4491(2) 0.6059(4) 0.077(2) Uani 1 1 d . . . . .
C69 C 0.7523(9) 0.4548(2) 0.6278(4) 0.073(2) Uani 1 1 d . . . . .
C70 C 0.6519(8) 0.4622(4) 0.6511(5) 0.120(4) Uani 1 1 d . . . . .
H70A H 0.664837 0.478635 0.693335 0.180 Uiso 1 1 calc R U . . .
H70B H 0.617350 0.431794 0.656608 0.180 Uiso 1 1 calc R U . . .
H70C H 0.604423 0.481391 0.619392 0.180 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 N3 1.954(3) . ?
CU1 N2 1.959(3) . ?
CU1 N1 1.977(4) . ?
CU1 N4 1.989(3) . ?
N1 C1 1.317(6) . ?
N1 C5 1.362(5) . ?
N2 C12 1.324(5) . ?
N2 C9 1.355(5) . ?
N3 C14 1.332(5) . ?
N3 C18 1.362(5) . ?
N4 C25 1.314(5) . ?
N4 C22 1.353(5) . ?
C1 C2 1.401(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(6) . ?
C4 C6 1.450(6) . ?
C5 C9 1.410(6) . ?
C6 C7 1.343(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.435(6) . ?
C7 H7 0.9500 . ?
C8 C10 1.396(7) . ?
C8 C9 1.413(6) . ?
C10 C11 1.360(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.536(6) . ?
C13 C14 1.538(6) . ?
C13 C30 1.556(6) . ?
C13 C26 1.567(6) . ?
C14 C15 1.404(6) . ?
C15 C16 1.357(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(6) . ?
C17 C19 1.435(6) . ?
C18 C22 1.426(6) . ?
C19 C20 1.352(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.424(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(6) . ?
C21 C23 1.404(6) . ?
C23 C24 1.366(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.407(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.506(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.515(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.520(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.516(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.531(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
CU2 N6 1.954(3) . ?
CU2 N7 1.956(3) . ?
CU2 N8 1.978(3) . ?
CU2 N5 1.990(3) . ?
N5 C34 1.329(5) . ?
N5 C38 1.361(5) . ?
N6 C45 1.325(5) . ?
N6 C42 1.375(5) . ?
N7 C47 1.336(5) . ?
N7 C51 1.379(5) . ?
N8 C58 1.339(5) . ?
N8 C55 1.348(5) . ?
C34 C35 1.397(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(5) . ?
C37 C39 1.428(6) . ?
C38 C42 1.418(6) . ?
C39 C40 1.343(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.446(6) . ?
C40 H40 0.9500 . ?
C41 C43 1.390(6) . ?
C41 C42 1.394(6) . ?
C43 C44 1.366(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.413(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.537(6) . ?
C46 C47 1.527(6) . ?
C46 C63 1.559(6) . ?
C46 C59 1.569(6) . ?
C47 C48 1.417(6) . ?
C48 C49 1.363(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.368(5) . ?
C50 C52 1.440(6) . ?
C51 C55 1.433(6) . ?
C52 C53 1.349(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.408(6) . ?
C54 C56 1.416(6) . ?
C56 C57 1.360(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.512(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.512(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.513(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.527(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.511(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.521(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
P1 F6 1.586(3) . ?
P1 F4 1.586(3) . ?
P1 F5 1.590(3) . ?
P1 F3 1.591(3) . ?
P1 F1 1.603(3) . ?
P1 F2 1.610(3) . ?
P2 F7 1.566(5) . ?
P2 F12 1.568(5) . ?
P2 F11 1.571(5) . ?
P2 F9 1.577(5) . ?
P2 F10 1.577(5) . ?
P2 F8 1.590(6) . ?
P3 F15 1.563(4) . ?
P3 F13 1.573(4) . ?
P3 F18 1.576(4) . ?
P3 F16 1.580(3) . ?
P3 F14 1.583(4) . ?
P3 F17 1.584(3) . ?
P4 F22B 1.509(8) . ?
P4 F24B 1.519(7) . ?
P4 F23A 1.539(5) . ?
P4 F22A 1.564(6) . ?
P4 F21A 1.583(6) . ?
P4 F24A 1.593(6) . ?
P4 F23B 1.598(7) . ?
P4 F20 1.600(3) . ?
P4 F21B 1.606(8) . ?
P4 F19 1.607(3) . ?
N9 C67 1.155(8) . ?
C67 C68 1.438(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N10 C69 1.232(11) . ?
C69 C70 1.422(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
N3 CU1 N2 92.58(14) . . ?
N3 CU1 N1 167.73(14) . . ?
N2 CU1 N1 84.46(14) . . ?
N3 CU1 N4 84.52(14) . . ?
N2 CU1 N4 167.48(14) . . ?
N1 CU1 N4 100.83(14) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 CU1 131.7(3) . . ?
C5 N1 CU1 109.9(3) . . ?
C12 N2 C9 120.9(4) . . ?
C12 N2 CU1 129.1(3) . . ?
C9 N2 CU1 109.3(3) . . ?
C14 N3 C18 119.9(4) . . ?
C14 N3 CU1 129.1(3) . . ?
C18 N3 CU1 110.2(3) . . ?
C25 N4 C22 119.1(4) . . ?
C25 N4 CU1 131.3(3) . . ?
C22 N4 CU1 109.5(3) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C6 124.9(4) . . ?
C5 C4 C6 117.5(4) . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C9 115.9(4) . . ?
C4 C5 C9 121.7(4) . . ?
C7 C6 C4 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C4 C6 H6 119.4 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C10 C8 C9 116.5(4) . . ?
C10 C8 C7 124.8(4) . . ?
C9 C8 C7 118.8(4) . . ?
N2 C9 C5 118.2(4) . . ?
N2 C9 C8 122.4(4) . . ?
C5 C9 C8 119.4(4) . . ?
C11 C10 C8 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C8 C10 H10 119.8 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
N2 C12 C11 119.2(4) . . ?
N2 C12 C13 123.4(4) . . ?
C11 C12 C13 117.2(4) . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 C30 108.7(3) . . ?
C14 C13 C30 106.7(3) . . ?
C12 C13 C26 105.5(3) . . ?
C14 C13 C26 107.5(3) . . ?
C30 C13 C26 108.8(3) . . ?
N3 C14 C15 118.7(4) . . ?
N3 C14 C13 123.4(4) . . ?
C15 C14 C13 117.9(4) . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 116.1(4) . . ?
C18 C17 C19 118.8(4) . . ?
C16 C17 C19 125.1(4) . . ?
N3 C18 C17 123.6(4) . . ?
N3 C18 C22 116.6(4) . . ?
C17 C18 C22 119.7(4) . . ?
C20 C19 C17 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C17 C19 H19 119.3 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C23 117.4(4) . . ?
C22 C21 C20 118.8(4) . . ?
C23 C21 C20 123.9(4) . . ?
N4 C22 C21 122.4(4) . . ?
N4 C22 C18 117.1(4) . . ?
C21 C22 C18 120.5(4) . . ?
C24 C23 C21 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C21 C23 H23 120.2 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N4 C25 C24 122.1(4) . . ?
N4 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C13 114.7(4) . . ?
C27 C26 H26A 108.6 . . ?
C13 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C13 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 112.8(4) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 112.8(4) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C13 114.6(4) . . ?
C31 C30 H30A 108.6 . . ?
C13 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C13 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 110.9(4) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 112.3(4) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 CU2 N7 92.19(14) . . ?
N6 CU2 N8 168.19(14) . . ?
N7 CU2 N8 84.18(14) . . ?
N6 CU2 N5 84.44(14) . . ?
N7 CU2 N5 167.00(14) . . ?
N8 CU2 N5 101.48(14) . . ?
C34 N5 C38 118.6(4) . . ?
C34 N5 CU2 131.6(3) . . ?
C38 N5 CU2 109.7(3) . . ?
C45 N6 C42 119.5(4) . . ?
C45 N6 CU2 129.3(3) . . ?
C42 N6 CU2 110.2(3) . . ?
C47 N7 C51 118.8(3) . . ?
C47 N7 CU2 129.2(3) . . ?
C51 N7 CU2 111.3(3) . . ?
C58 N8 C55 118.9(4) . . ?
C58 N8 CU2 130.9(3) . . ?
C55 N8 CU2 110.2(3) . . ?
N5 C34 C35 122.0(4) . . ?
N5 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 117.2(4) . . ?
C38 C37 C39 118.7(4) . . ?
C36 C37 C39 124.1(4) . . ?
N5 C38 C37 122.6(4) . . ?
N5 C38 C42 116.9(3) . . ?
C37 C38 C42 120.5(4) . . ?
C40 C39 C37 121.1(4) . . ?
C40 C39 H39 119.4 . . ?
C37 C39 H39 119.4 . . ?
C39 C40 C41 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C43 C41 C42 116.6(4) . . ?
C43 C41 C40 124.8(4) . . ?
C42 C41 C40 118.5(4) . . ?
N6 C42 C41 123.3(4) . . ?
N6 C42 C38 116.6(4) . . ?
C41 C42 C38 120.1(4) . . ?
C44 C43 C41 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C41 C43 H43 120.1 . . ?
C43 C44 C45 121.4(4) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
N6 C45 C44 119.3(4) . . ?
N6 C45 C46 123.1(4) . . ?
C44 C45 C46 117.4(4) . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 C63 106.0(3) . . ?
C45 C46 C63 108.9(3) . . ?
C47 C46 C59 108.7(3) . . ?
C45 C46 C59 105.5(3) . . ?
C63 C46 C59 107.7(3) . . ?
N7 C47 C48 119.0(4) . . ?
N7 C47 C46 123.0(4) . . ?
C48 C47 C46 117.8(4) . . ?
C49 C48 C47 121.7(4) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 119.3(4) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 116.6(4) . . ?
C51 C50 C52 119.6(4) . . ?
C49 C50 C52 123.8(4) . . ?
C50 C51 N7 124.5(4) . . ?
C50 C51 C55 120.8(4) . . ?
N7 C51 C55 114.6(3) . . ?
C53 C52 C50 119.9(4) . . ?
C53 C52 H52 120.1 . . ?
C50 C52 H52 120.1 . . ?
C52 C53 C54 121.8(4) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 H53 119.1 . . ?
C55 C54 C56 115.8(4) . . ?
C55 C54 C53 119.0(4) . . ?
C56 C54 C53 125.1(4) . . ?
N8 C55 C54 123.4(4) . . ?
N8 C55 C51 117.8(4) . . ?
C54 C55 C51 118.8(4) . . ?
C57 C56 C54 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C54 C56 H56 119.7 . . ?
C56 C57 C58 119.7(4) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
N8 C58 C57 121.5(4) . . ?
N8 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C60 C59 C46 115.5(4) . . ?
C60 C59 H59A 108.4 . . ?
C46 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C46 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 C61 112.7(4) . . ?
C59 C60 H60A 109.0 . . ?
C61 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
C61 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C60 C61 C62 113.0(5) . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C46 114.5(4) . . ?
C64 C63 H63A 108.6 . . ?
C46 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C46 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C65 C64 C63 111.8(4) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 C66 112.8(4) . . ?
C64 C65 H65A 109.0 . . ?
C66 C65 H65A 109.0 . . ?
C64 C65 H65B 109.0 . . ?
C66 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F6 P1 F4 179.8(2) . . ?
F6 P1 F5 90.61(17) . . ?
F4 P1 F5 89.37(17) . . ?
F6 P1 F3 89.48(17) . . ?
F4 P1 F3 90.54(17) . . ?
F5 P1 F3 179.65(17) . . ?
F6 P1 F1 89.25(16) . . ?
F4 P1 F1 90.95(15) . . ?
F5 P1 F1 89.62(15) . . ?
F3 P1 F1 90.72(15) . . ?
F6 P1 F2 90.77(16) . . ?
F4 P1 F2 89.03(15) . . ?
F5 P1 F2 90.25(15) . . ?
F3 P1 F2 89.41(15) . . ?
F1 P1 F2 179.87(19) . . ?
F7 P2 F12 91.6(3) . . ?
F7 P2 F11 90.8(3) . . ?
F12 P2 F11 89.2(3) . . ?
F7 P2 F9 88.7(3) . . ?
F12 P2 F9 178.6(3) . . ?
F11 P2 F9 89.4(3) . . ?
F7 P2 F10 91.4(3) . . ?
F12 P2 F10 91.2(3) . . ?
F11 P2 F10 177.7(4) . . ?
F9 P2 F10 90.1(3) . . ?
F7 P2 F8 178.3(4) . . ?
F12 P2 F8 88.3(3) . . ?
F11 P2 F8 87.5(4) . . ?
F9 P2 F8 91.3(4) . . ?
F10 P2 F8 90.2(4) . . ?
F15 P3 F13 88.6(3) . . ?
F15 P3 F18 178.5(3) . . ?
F13 P3 F18 92.5(3) . . ?
F15 P3 F16 90.0(2) . . ?
F13 P3 F16 89.5(2) . . ?
F18 P3 F16 88.9(2) . . ?
F15 P3 F14 91.7(3) . . ?
F13 P3 F14 179.6(3) . . ?
F18 P3 F14 87.3(2) . . ?
F16 P3 F14 90.7(2) . . ?
F15 P3 F17 90.3(2) . . ?
F13 P3 F17 91.1(2) . . ?
F18 P3 F17 90.7(2) . . ?
F16 P3 F17 179.3(2) . . ?
F14 P3 F17 88.7(2) . . ?
F22Bb P4 F24B 89.8(8) . . ?
F23Aa P4 F22A 92.0(6) . . ?
F23Aa P4 F21A 91.7(6) . . ?
F22Aa P4 F21A 175.6(6) . . ?
F23Aa P4 F24A 175.0(4) . . ?
F22Aa P4 F24A 89.1(6) . . ?
F21Aa P4 F24A 87.0(6) . . ?
F22Bb P4 F23B 90.5(7) . . ?
F24Bb P4 F23B 176.9(5) . . ?
F22Bb P4 F20 86.4(3) . . ?
F24Bb P4 F20 91.0(3) . . ?
F23Aa P4 F20 90.7(2) . . ?
F22Aa P4 F20 95.4(2) . . ?
F21Aa P4 F20 87.0(2) . . ?
F24Aa P4 F20 94.1(3) . . ?
F23Bb P4 F20 86.0(3) . . ?
F22Bb P4 F21B 176.1(4) . . ?
F24Bb P4 F21B 91.3(8) . . ?
F23Bb P4 F21B 88.2(7) . . ?
F20 P4 F21B 89.8(3) . . ?
F22Bb P4 F19 95.9(3) . . ?
F24Bb P4 F19 89.0(3) . . ?
F23Aa P4 F19 87.7(3) . . ?
F22Aa P4 F19 86.4(2) . . ?
F21Aa P4 F19 91.4(3) . . ?
F24Aa P4 F19 87.4(3) . . ?
F23Bb P4 F19 94.1(3) . . ?
F20 P4 F19 177.72(17) . . ?
F21Bb P4 F19 87.9(3) . . ?
N9 C67 C68 177.7(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N10 C69 C70 178.0(10) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
C5 N1 C1 C2 3.3(6) . . . . ?
CU1 N1 C1 C2 -177.0(3) . . . . ?
N1 C1 C2 C3 1.8(7) . . . . ?
C1 C2 C3 C4 -4.9(7) . . . . ?
C2 C3 C4 C5 2.9(7) . . . . ?
C2 C3 C4 C6 -176.2(4) . . . . ?
C1 N1 C5 C4 -5.4(6) . . . . ?
CU1 N1 C5 C4 174.8(3) . . . . ?
C1 N1 C5 C9 171.5(4) . . . . ?
CU1 N1 C5 C9 -8.3(4) . . . . ?
C3 C4 C5 N1 2.3(6) . . . . ?
C6 C4 C5 N1 -178.6(4) . . . . ?
C3 C4 C5 C9 -174.4(4) . . . . ?
C6 C4 C5 C9 4.7(6) . . . . ?
C3 C4 C6 C7 176.0(5) . . . . ?
C5 C4 C6 C7 -3.0(6) . . . . ?
C4 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C10 -176.1(4) . . . . ?
C6 C7 C8 C9 2.1(6) . . . . ?
C12 N2 C9 C5 -176.0(4) . . . . ?
CU1 N2 C9 C5 12.9(5) . . . . ?
C12 N2 C9 C8 0.7(6) . . . . ?
CU1 N2 C9 C8 -170.4(3) . . . . ?
N1 C5 C9 N2 -3.2(6) . . . . ?
C4 C5 C9 N2 173.8(4) . . . . ?
N1 C5 C9 C8 -179.9(4) . . . . ?
C4 C5 C9 C8 -3.0(6) . . . . ?
C10 C8 C9 N2 1.3(6) . . . . ?
C7 C8 C9 N2 -177.1(4) . . . . ?
C10 C8 C9 C5 177.9(4) . . . . ?
C7 C8 C9 C5 -0.5(6) . . . . ?
C9 C8 C10 C11 -2.0(6) . . . . ?
C7 C8 C10 C11 176.2(4) . . . . ?
C8 C10 C11 C12 0.9(7) . . . . ?
C9 N2 C12 C11 -1.9(6) . . . . ?
CU1 N2 C12 C11 167.3(3) . . . . ?
C9 N2 C12 C13 172.3(4) . . . . ?
CU1 N2 C12 C13 -18.5(6) . . . . ?
C10 C11 C12 N2 1.1(6) . . . . ?
C10 C11 C12 C13 -173.5(4) . . . . ?
N2 C12 C13 C14 11.6(6) . . . . ?
C11 C12 C13 C14 -174.1(4) . . . . ?
N2 C12 C13 C30 134.1(4) . . . . ?
C11 C12 C13 C30 -51.6(5) . . . . ?
N2 C12 C13 C26 -109.3(4) . . . . ?
C11 C12 C13 C26 65.0(5) . . . . ?
C18 N3 C14 C15 -3.2(6) . . . . ?
CU1 N3 C14 C15 165.6(3) . . . . ?
C18 N3 C14 C13 174.6(4) . . . . ?
CU1 N3 C14 C13 -16.5(6) . . . . ?
C12 C13 C14 N3 6.1(6) . . . . ?
C30 C13 C14 N3 -117.4(4) . . . . ?
C26 C13 C14 N3 126.0(4) . . . . ?
C12 C13 C14 C15 -176.1(4) . . . . ?
C30 C13 C14 C15 60.5(5) . . . . ?
C26 C13 C14 C15 -56.2(5) . . . . ?
N3 C14 C15 C16 1.1(7) . . . . ?
C13 C14 C15 C16 -176.8(4) . . . . ?
C14 C15 C16 C17 2.3(7) . . . . ?
C15 C16 C17 C18 -3.5(6) . . . . ?
C15 C16 C17 C19 176.7(4) . . . . ?
C14 N3 C18 C17 1.9(6) . . . . ?
CU1 N3 C18 C17 -168.9(3) . . . . ?
C14 N3 C18 C22 -177.0(4) . . . . ?
CU1 N3 C18 C22 12.3(4) . . . . ?
C16 C17 C18 N3 1.5(6) . . . . ?
C19 C17 C18 N3 -178.7(4) . . . . ?
C16 C17 C18 C22 -179.6(4) . . . . ?
C19 C17 C18 C22 0.1(6) . . . . ?
C18 C17 C19 C20 1.7(6) . . . . ?
C16 C17 C19 C20 -178.6(4) . . . . ?
C17 C19 C20 C21 -0.6(7) . . . . ?
C19 C20 C21 C22 -2.2(6) . . . . ?
C19 C20 C21 C23 178.0(4) . . . . ?
C25 N4 C22 C21 -4.5(6) . . . . ?
CU1 N4 C22 C21 173.3(3) . . . . ?
C25 N4 C22 C18 174.1(4) . . . . ?
CU1 N4 C22 C18 -8.0(4) . . . . ?
C23 C21 C22 N4 2.4(6) . . . . ?
C20 C21 C22 N4 -177.4(4) . . . . ?
C23 C21 C22 C18 -176.2(4) . . . . ?
C20 C21 C22 C18 4.0(6) . . . . ?
N3 C18 C22 N4 -2.8(5) . . . . ?
C17 C18 C22 N4 178.3(4) . . . . ?
N3 C18 C22 C21 175.9(4) . . . . ?
C17 C18 C22 C21 -3.0(6) . . . . ?
C22 C21 C23 C24 0.8(6) . . . . ?
C20 C21 C23 C24 -179.4(4) . . . . ?
C21 C23 C24 C25 -1.9(7) . . . . ?
C22 N4 C25 C24 3.4(6) . . . . ?
CU1 N4 C25 C24 -173.9(3) . . . . ?
C23 C24 C25 N4 -0.3(7) . . . . ?
C12 C13 C26 C27 66.3(5) . . . . ?
C14 C13 C26 C27 -62.0(5) . . . . ?
C30 C13 C26 C27 -177.2(4) . . . . ?
C13 C26 C27 C28 -176.4(4) . . . . ?
C26 C27 C28 C29 178.5(4) . . . . ?
C12 C13 C30 C31 -63.6(5) . . . . ?
C14 C13 C30 C31 66.2(5) . . . . ?
C26 C13 C30 C31 -178.1(4) . . . . ?
C13 C30 C31 C32 170.5(4) . . . . ?
C30 C31 C32 C33 175.5(5) . . . . ?
C38 N5 C34 C35 3.3(6) . . . . ?
CU2 N5 C34 C35 -174.8(3) . . . . ?
N5 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 C37 -2.3(6) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C35 C36 C37 C39 -177.5(4) . . . . ?
C34 N5 C38 C37 -4.7(6) . . . . ?
CU2 N5 C38 C37 173.7(3) . . . . ?
C34 N5 C38 C42 173.6(4) . . . . ?
CU2 N5 C38 C42 -7.9(4) . . . . ?
C36 C37 C38 N5 2.6(6) . . . . ?
C39 C37 C38 N5 -178.8(4) . . . . ?
C36 C37 C38 C42 -175.7(4) . . . . ?
C39 C37 C38 C42 2.9(6) . . . . ?
C38 C37 C39 C40 -0.7(6) . . . . ?
C36 C37 C39 C40 177.7(4) . . . . ?
C37 C39 C40 C41 -1.9(7) . . . . ?
C39 C40 C41 C43 -178.3(4) . . . . ?
C39 C40 C41 C42 2.3(6) . . . . ?
C45 N6 C42 C41 0.3(6) . . . . ?
CU2 N6 C42 C41 -169.8(3) . . . . ?
C45 N6 C42 C38 -177.6(4) . . . . ?
CU2 N6 C42 C38 12.4(4) . . . . ?
C43 C41 C42 N6 2.7(6) . . . . ?
C40 C41 C42 N6 -177.9(4) . . . . ?
C43 C41 C42 C38 -179.6(4) . . . . ?
C40 C41 C42 C38 -0.1(6) . . . . ?
N5 C38 C42 N6 -2.9(5) . . . . ?
C37 C38 C42 N6 175.5(4) . . . . ?
N5 C38 C42 C41 179.2(4) . . . . ?
C37 C38 C42 C41 -2.5(6) . . . . ?
C42 C41 C43 C44 -3.1(6) . . . . ?
C40 C41 C43 C44 177.5(4) . . . . ?
C41 C43 C44 C45 0.8(7) . . . . ?
C42 N6 C45 C44 -2.7(6) . . . . ?
CU2 N6 C45 C44 165.2(3) . . . . ?
C42 N6 C45 C46 173.0(4) . . . . ?
CU2 N6 C45 C46 -19.1(6) . . . . ?
C43 C44 C45 N6 2.2(7) . . . . ?
C43 C44 C45 C46 -173.7(4) . . . . ?
N6 C45 C46 C47 8.1(6) . . . . ?
C44 C45 C46 C47 -176.2(4) . . . . ?
N6 C45 C46 C63 130.0(4) . . . . ?
C44 C45 C46 C63 -54.2(5) . . . . ?
N6 C45 C46 C59 -114.6(4) . . . . ?
C44 C45 C46 C59 61.2(5) . . . . ?
C51 N7 C47 C48 -2.3(6) . . . . ?
CU2 N7 C47 C48 167.0(3) . . . . ?
C51 N7 C47 C46 171.5(4) . . . . ?
CU2 N7 C47 C46 -19.2(6) . . . . ?
C45 C46 C47 N7 11.1(6) . . . . ?
C63 C46 C47 N7 -112.3(4) . . . . ?
C59 C46 C47 N7 132.2(4) . . . . ?
C45 C46 C47 C48 -175.0(4) . . . . ?
C63 C46 C47 C48 61.6(5) . . . . ?
C59 C46 C47 C48 -53.9(5) . . . . ?
N7 C47 C48 C49 2.1(7) . . . . ?
C46 C47 C48 C49 -172.1(4) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C48 C49 C50 C51 -1.0(6) . . . . ?
C48 C49 C50 C52 177.0(4) . . . . ?
C49 C50 C51 N7 0.7(6) . . . . ?
C52 C50 C51 N7 -177.4(4) . . . . ?
C49 C50 C51 C55 179.1(4) . . . . ?
C52 C50 C51 C55 1.0(6) . . . . ?
C47 N7 C51 C50 1.0(6) . . . . ?
CU2 N7 C51 C50 -170.2(3) . . . . ?
C47 N7 C51 C55 -177.4(4) . . . . ?
CU2 N7 C51 C55 11.4(4) . . . . ?
C51 C50 C52 C53 0.2(6) . . . . ?
C49 C50 C52 C53 -177.7(4) . . . . ?
C50 C52 C53 C54 0.0(6) . . . . ?
C52 C53 C54 C55 -1.4(6) . . . . ?
C52 C53 C54 C56 175.9(4) . . . . ?
C58 N8 C55 C54 -5.4(6) . . . . ?
CU2 N8 C55 C54 173.7(3) . . . . ?
C58 N8 C55 C51 172.6(4) . . . . ?
CU2 N8 C55 C51 -8.3(4) . . . . ?
C56 C54 C55 N8 3.0(6) . . . . ?
C53 C54 C55 N8 -179.4(4) . . . . ?
C56 C54 C55 C51 -175.0(4) . . . . ?
C53 C54 C55 C51 2.5(6) . . . . ?
C50 C51 C55 N8 179.5(4) . . . . ?
N7 C51 C55 N8 -2.0(5) . . . . ?
C50 C51 C55 C54 -2.4(6) . . . . ?
N7 C51 C55 C54 176.1(3) . . . . ?
C55 C54 C56 C57 0.2(6) . . . . ?
C53 C54 C56 C57 -177.2(4) . . . . ?
C54 C56 C57 C58 -0.9(7) . . . . ?
C55 N8 C58 C57 4.6(6) . . . . ?
CU2 N8 C58 C57 -174.3(3) . . . . ?
C56 C57 C58 N8 -1.5(7) . . . . ?
C47 C46 C59 C60 -64.4(5) . . . . ?
C45 C46 C59 C60 64.9(5) . . . . ?
C63 C46 C59 C60 -178.9(4) . . . . ?
C46 C59 C60 C61 -170.1(4) . . . . ?
C59 C60 C61 C62 -177.1(5) . . . . ?
C47 C46 C63 C64 69.1(4) . . . . ?
C45 C46 C63 C64 -60.7(5) . . . . ?
C59 C46 C63 C64 -174.7(4) . . . . ?
C46 C63 C64 C65 -176.4(4) . . . . ?
C63 C64 C65 C66 178.6(4) . . . . ?

_refine_diff_density_max         1.135
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.101

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 18 1 ' '
2 -0.000 0.500 1.000 18 1 ' '
3 0.250 0.670 0.213 8 2 ' '
4 0.250 0.830 0.713 8 2 ' '
5 0.386 0.635 0.265 8 3 ' '
6 0.386 0.865 0.765 8 4 ' '
7 0.617 0.135 0.236 8 3 ' '
8 0.617 0.365 0.736 8 3 ' '
9 0.753 0.171 0.288 8 2 ' '
10 0.753 0.329 0.788 8 2 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_L3ZnOH
_database_code_depnum_ccdc_archive 'CCDC 1889967'
loop_
_audit_author_name
_audit_author_address
'Yael Diskin Posner'
;Weizmann Institute of Science
Israel
;
_audit_update_record             
;
2019-01-10 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_L3ZnOH              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Overloaded reflection in low resulution omitted
;
# end Validation Reply Form

# Yael Diskin-Posner 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H49 N8 O Zn2, 3(C2 H3 N), 3(F6 P)'
_chemical_formula_sum            'C64 H58 F18 N11 O P3 Zn2'
_chemical_formula_weight         1562.86

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'
F F 0.0171 0.0103 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.266(5)
_cell_length_b                   16.158(6)
_cell_length_c                   16.489(6)
_cell_angle_alpha                93.441(14)
_cell_angle_beta                 103.769(13)
_cell_angle_gamma                109.242(13)
_cell_volume                     3204(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    131661
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      26.14

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131139
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         30.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19636
_reflns_number_gt                15271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect package Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0652P)²+4.8390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19636
_refine_ls_number_parameters     994
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.008
_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
Zn1 Zn 0.18956(2) 0.12711(2) 0.18377(2) 0.01690(6) Uani 1 1 d . . . . .
Zn2 Zn 0.39992(2) 0.32910(2) 0.30121(2) 0.01740(6) Uani 1 1 d . . . . .
O1 O 0.25808(13) 0.25155(10) 0.22972(11) 0.0211(3) Uani 1 1 d . . . . .
H1 H 0.2046 0.2739 0.2371 0.11(2) Uiso 1 1 d R . . . .
N1 N 0.13079(15) 0.12038(12) 0.04936(13) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.01605(15) 0.09552(12) 0.16608(13) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.17474(15) 0.03958(12) 0.27538(12) 0.0185(3) Uani 1 1 d . . . . .
N4 N 0.32726(14) 0.08681(12) 0.18871(12) 0.0175(3) Uani 1 1 d . . . . .
N5 N 0.46913(15) 0.23579(12) 0.35706(12) 0.0174(3) Uani 1 1 d . . . . .
N6 N 0.52716(15) 0.34046(12) 0.24146(12) 0.0182(3) Uani 1 1 d . . . . .
N7 N 0.42228(16) 0.46132(13) 0.27686(13) 0.0219(4) Uani 1 1 d . . . . .
N8 N 0.37557(17) 0.38694(13) 0.41157(14) 0.0236(4) Uani 1 1 d . . . . .
N10 N 0.1128(6) 0.7242(4) 0.2143(5) 0.068(2) Uani 0.632(13) 1 d . . P A 5
C61 C 0.1449(5) 0.6935(4) 0.1660(5) 0.0485(16) Uani 0.632(13) 1 d . . P A 5
C62 C 0.1806(9) 0.6576(7) 0.1062(9) 0.057(3) Uani 0.632(13) 1 d . . P A 5
H62A H 0.1400 0.6627 0.0499 0.086 Uiso 0.632(13) 1 calc R U P A 5
H62B H 0.1673 0.5949 0.1108 0.086 Uiso 0.632(13) 1 calc R U P A 5
H62C H 0.2602 0.6894 0.1151 0.086 Uiso 0.632(13) 1 calc R U P A 5
N10A N 0.1384(9) 0.6928(8) 0.2577(8) 0.064(3) Uiso 0.368(13) 1 d . . P A 6
C61A C 0.1566(9) 0.6724(8) 0.1971(8) 0.045(3) Uiso 0.368(13) 1 d . . P A 6
C62A C 0.183(2) 0.6427(14) 0.1152(14) 0.051(5) Uiso 0.368(13) 1 d . . P A 6
H62D H 0.2275 0.6949 0.0955 0.077 Uiso 0.368(13) 1 calc R U P A 6
H62E H 0.1138 0.6115 0.0713 0.077 Uiso 0.368(13) 1 calc R U P A 6
H62F H 0.2253 0.6030 0.1275 0.077 Uiso 0.368(13) 1 calc R U P A 6
N11 N 0.1857(3) 0.7245(2) 0.4414(2) 0.0232(7) Uani 0.633(4) 1 d . . P B 1
C63 C 0.1353(5) 0.6590(4) 0.3965(4) 0.0521(14) Uani 0.633(4) 1 d . . P B 1
C64 C 0.0669(8) 0.5693(5) 0.3435(5) 0.083(3) Uani 0.633(4) 1 d . . P B 1
H64A H 0.0487 0.5247 0.3806 0.124 Uiso 0.633(4) 1 calc R U P B 1
H64B H 0.1094 0.5531 0.3082 0.124 Uiso 0.633(4) 1 calc R U P B 1
H64C H -0.0019 0.5721 0.3073 0.124 Uiso 0.633(4) 1 calc R U P B 1
N11A N -0.0294(12) 0.5130(9) 0.3619(9) 0.099(4) Uiso 0.367(4) 1 d D . P B 2
C63A C -0.0936(8) 0.4636(6) 0.3994(6) 0.046(2) Uiso 0.367(4) 1 d D . P B 2
C64A C -0.1528(8) 0.4178(6) 0.4341(6) 0.047(2) Uiso 0.367(4) 1 d D . P B 2
H64D H -0.1406 0.3613 0.4357 0.070 Uiso 0.367(4) 1 calc R U P B 2
H64E H -0.2301 0.4070 0.4037 0.070 Uiso 0.367(4) 1 calc R U P B 2
H64F H -0.1371 0.4469 0.4919 0.070 Uiso 0.367(4) 1 calc R U P B 2
C1 C 0.18650(19) 0.13004(16) -0.00864(15) 0.0236(4) Uani 1 1 d . . . . .
H1A H 0.2608 0.1314 0.0075 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1411(2) 0.13840(16) -0.09297(16) 0.0269(5) Uani 1 1 d . . . . .
H2 H 0.1837 0.1447 -0.1326 0.032 Uiso 1 1 calc R U . . .
C3 C 0.0341(2) 0.13717(16) -0.11635(16) 0.0275(5) Uani 1 1 d . . . . .
H3 H 0.0020 0.1437 -0.1725 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0275(2) 0.12628(15) -0.05707(16) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.02411(18) 0.11696(14) 0.02546(15) 0.0202(4) Uani 1 1 d . . . . .
C6 C -0.1409(2) 0.12209(17) -0.07709(17) 0.0299(5) Uani 1 1 d . . . . .
H6 H -0.1748 0.1313 -0.1317 0.036 Uiso 1 1 calc R U . . .
C7 C -0.1999(2) 0.10532(17) -0.01974(18) 0.0313(6) Uani 1 1 d . . . . .
H7 H -0.2750 0.1021 -0.0348 0.038 Uiso 1 1 calc R U . . .
C8 C -0.15080(18) 0.09239(15) 0.06353(17) 0.0254(5) Uani 1 1 d . . . . .
C9 C -0.03802(18) 0.10168(14) 0.08710(15) 0.0211(4) Uani 1 1 d . . . . .
C10 C -0.20888(19) 0.07007(16) 0.12483(19) 0.0293(5) Uani 1 1 d . . . . .
H10 H -0.2855 0.0623 0.1118 0.035 Uiso 1 1 calc R U . . .
C11 C -0.15534(19) 0.05949(16) 0.20347(19) 0.0279(5) Uani 1 1 d . . . . .
H11 H -0.1953 0.0420 0.2441 0.034 Uiso 1 1 calc R U . . .
C12 C -0.04030(19) 0.07480(15) 0.22367(17) 0.0234(5) Uani 1 1 d . . . . .
C13 C 0.0208(2) 0.07010(17) 0.31206(17) 0.0249(5) Uani 1 1 d . . . . .
H13 H -0.0367 0.0394 0.3406 0.030 Uiso 1 1 calc R U . . .
C14 C 0.09715(18) 0.01775(15) 0.31669(15) 0.0209(4) Uani 1 1 d . . . . .
C15 C 0.0898(2) -0.04944(16) 0.36837(15) 0.0230(4) Uani 1 1 d . . . . .
H15 H 0.0334 -0.0646 0.3969 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1638(2) -0.09283(15) 0.37751(15) 0.0232(4) Uani 1 1 d . . . . .
H16 H 0.1591 -0.1378 0.4124 0.028 Uiso 1 1 calc R U . . .
C17 C 0.24711(19) -0.07009(14) 0.33453(14) 0.0196(4) Uani 1 1 d . . . . .
C18 C 0.24821(17) -0.00365(14) 0.28364(14) 0.0169(4) Uani 1 1 d . . . . .
C19 C 0.3286(2) -0.11142(15) 0.34043(15) 0.0225(4) Uani 1 1 d . . . . .
H19 H 0.3281 -0.1564 0.3750 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4062(2) -0.08725(15) 0.29737(15) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.4595 -0.1153 0.3024 0.028 Uiso 1 1 calc R U . . .
C21 C 0.40901(17) -0.01972(14) 0.24417(14) 0.0181(4) Uani 1 1 d . . . . .
C22 C 0.33007(17) 0.02200(13) 0.23735(13) 0.0162(4) Uani 1 1 d . . . . .
C23 C 0.48710(18) 0.00737(15) 0.19715(15) 0.0216(4) Uani 1 1 d . . . . .
H23 H 0.5408 -0.0199 0.1987 0.026 Uiso 1 1 calc R U . . .
C24 C 0.48461(18) 0.07374(16) 0.14898(15) 0.0220(4) Uani 1 1 d . . . . .
H24 H 0.5370 0.0932 0.1174 0.026 Uiso 1 1 calc R U . . .
C25 C 0.40397(17) 0.11232(15) 0.14707(14) 0.0195(4) Uani 1 1 d . . . . .
H25 H 0.4041 0.1589 0.1145 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0866(2) 0.16309(19) 0.36384(18) 0.0314(5) Uani 1 1 d . . . . .
H26A H 0.1316 0.1568 0.4187 0.038 Uiso 1 1 calc R U . . .
H26B H 0.1384 0.1975 0.3334 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0147(4) 0.2154(3) 0.3806(3) 0.0575(10) Uani 1 1 d . . . . .
H27A H -0.0288 0.2223 0.3253 0.069 Uiso 0.633(4) 1 calc R U P B 1
H27B H -0.0389 0.1792 0.4088 0.069 Uiso 0.633(4) 1 calc R U P B 1
H27C H -0.0601 0.1898 0.3403 0.069 Uiso 0.367(4) 1 calc R U P B 2
H27D H 0.0484 0.2778 0.3726 0.069 Uiso 0.367(4) 1 calc R U P B 2
C28 C 0.0703(4) 0.3026(3) 0.4310(3) 0.0388(11) Uani 0.633(4) 1 d . . P B 1
H28A H 0.1324 0.3347 0.4081 0.047 Uiso 0.633(4) 1 calc R U P B 1
H28B H 0.1039 0.2940 0.4889 0.047 Uiso 0.633(4) 1 calc R U P B 1
C29 C 0.0084(6) 0.3618(4) 0.4390(5) 0.0607(17) Uani 0.633(4) 1 d . . P B 1
H29A H -0.0280 0.3703 0.3827 0.091 Uiso 0.633(4) 1 calc R U P B 1
H29B H 0.0597 0.4193 0.4713 0.091 Uiso 0.633(4) 1 calc R U P B 1
H29C H -0.0479 0.3354 0.4684 0.091 Uiso 0.633(4) 1 calc R U P B 1
C28A C 0.0055(10) 0.2118(8) 0.4719(7) 0.060(3) Uiso 0.367(4) 1 d . . P B 2
H28C H -0.0516 0.1544 0.4731 0.072 Uiso 0.367(4) 1 calc R U P B 2
H28D H 0.0772 0.2130 0.5082 0.072 Uiso 0.367(4) 1 calc R U P B 2
C29A C -0.0216(12) 0.2801(9) 0.5069(9) 0.073(4) Uiso 0.367(4) 1 d . . P B 2
H29D H -0.0761 0.2937 0.4636 0.110 Uiso 0.367(4) 1 calc R U P B 2
H29E H 0.0455 0.3330 0.5280 0.110 Uiso 0.367(4) 1 calc R U P B 2
H29F H -0.0531 0.2612 0.5537 0.110 Uiso 0.367(4) 1 calc R U P B 2
C30 C 0.43670(19) 0.18063(15) 0.41063(14) 0.0201(4) Uani 1 1 d . . . . .
H30 H 0.3711 0.1777 0.4260 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4949(2) 0.12672(15) 0.44539(15) 0.0228(4) Uani 1 1 d . . . . .
H31 H 0.4702 0.0897 0.4847 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5876(2) 0.12826(15) 0.42185(15) 0.0229(4) Uani 1 1 d . . . . .
H32 H 0.6283 0.0926 0.4450 0.027 Uiso 1 1 calc R U . . .
C33 C 0.62240(18) 0.18315(15) 0.36297(14) 0.0193(4) Uani 1 1 d . . . . .
C34 C 0.56031(17) 0.23638(14) 0.33256(13) 0.0169(4) Uani 1 1 d . . . . .
C35 C 0.71491(19) 0.18536(16) 0.33165(16) 0.0237(4) Uani 1 1 d . . . . .
H35 H 0.7577 0.1505 0.3528 0.028 Uiso 1 1 calc R U . . .
C36 C 0.74234(19) 0.23608(16) 0.27261(16) 0.0238(5) Uani 1 1 d . . . . .
H36 H 0.8039 0.2361 0.2527 0.029 Uiso 1 1 calc R U . . .
C37 C 0.67998(18) 0.29011(15) 0.23925(15) 0.0200(4) Uani 1 1 d . . . . .
C38 C 0.59040(17) 0.29126(14) 0.27005(13) 0.0170(4) Uani 1 1 d . . . . .
C39 C 0.70204(19) 0.34153(17) 0.17482(16) 0.0242(5) Uani 1 1 d . . . . .
H39 H 0.7610 0.3421 0.1513 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6377(2) 0.39029(17) 0.14685(15) 0.0251(5) Uani 1 1 d . . . . .
H40 H 0.6516 0.4246 0.1032 0.030 Uiso 1 1 calc R U . . .
C41 C 0.55103(18) 0.39003(15) 0.18218(15) 0.0211(4) Uani 1 1 d . . . . .
C42 C 0.4819(2) 0.44527(16) 0.14903(16) 0.0248(5) Uani 1 1 d . . . . .
H42 H 0.5261 0.4887 0.1186 0.030 Uiso 1 1 calc R U . . .
C43 C 0.4589(2) 0.49951(16) 0.21504(16) 0.0247(5) Uani 1 1 d . . . . .
C44 C 0.4728(2) 0.58908(17) 0.20779(19) 0.0329(6) Uani 1 1 d . . . . .
H44 H 0.5004 0.6151 0.1637 0.039 Uiso 1 1 calc R U . . .
C45 C 0.4467(3) 0.63798(18) 0.2638(2) 0.0381(7) Uani 1 1 d . . . . .
H45 H 0.4536 0.6976 0.2581 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4094(2) 0.59952(17) 0.33050(18) 0.0328(6) Uani 1 1 d . . . . .
C47 C 0.4009(2) 0.51098(15) 0.33536(16) 0.0249(5) Uani 1 1 d . . . . .
C48 C 0.3837(3) 0.64649(19) 0.3945(2) 0.0415(7) Uani 1 1 d . . . . .
H48 H 0.3857 0.7054 0.3903 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3568(3) 0.6087(2) 0.4605(2) 0.0412(7) Uani 1 1 d . . . . .
H49 H 0.3395 0.6412 0.5018 0.049 Uiso 1 1 calc R U . . .
C50 C 0.3535(2) 0.51977(18) 0.46998(18) 0.0325(6) Uani 1 1 d . . . . .
C51 C 0.3744(2) 0.47072(16) 0.40648(17) 0.0256(5) Uani 1 1 d . . . . .
C52 C 0.3349(3) 0.4799(2) 0.54107(19) 0.0360(6) Uani 1 1 d . . . . .
H52 H 0.3203 0.5108 0.5852 0.043 Uiso 1 1 calc R U . . .
C53 C 0.3379(2) 0.3967(2) 0.54677(19) 0.0343(6) Uani 1 1 d . . . . .
H53 H 0.3266 0.3696 0.5950 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3578(2) 0.35196(17) 0.48013(17) 0.0287(5) Uani 1 1 d . . . . .
H54 H 0.3586 0.2938 0.4842 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3738(2) 0.38757(17) 0.08214(16) 0.0257(5) Uani 1 1 d . . . . .
H55A H 0.3925 0.3557 0.0381 0.031 Uiso 1 1 calc R U . . .
H55B H 0.3275 0.3427 0.1093 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3066(2) 0.44219(19) 0.04030(19) 0.0332(6) Uani 1 1 d . . . . .
H56A H 0.2743 0.4637 0.0817 0.040 Uiso 1 1 calc R U . . .
H56B H 0.3570 0.4946 0.0238 0.040 Uiso 1 1 calc R U . . .
C57 C 0.2138(2) 0.3890(2) -0.03741(18) 0.0392(7) Uani 1 1 d . . . . .
H57A H 0.1687 0.3330 -0.0224 0.047 Uiso 1 1 calc R U . . .
H57B H 0.2466 0.3738 -0.0816 0.047 Uiso 1 1 calc R U . . .
C58 C 0.1385(3) 0.4398(3) -0.0728(2) 0.0543(10) Uani 1 1 d . . . . .
H58A H 0.0858 0.4063 -0.1264 0.081 Uiso 1 1 calc R U . . .
H58B H 0.1837 0.4980 -0.0824 0.081 Uiso 1 1 calc R U . . .
H58C H 0.0977 0.4477 -0.0324 0.081 Uiso 1 1 calc R U . . .
P1 P 0.26166(6) 0.10284(5) 0.60690(5) 0.03440(16) Uani 1 1 d . . . . .
F0AA F 0.364(2) 0.179(2) 0.6380(19) 0.114(10) Uiso 0.184(4) 1 d . . P C 8
F1 F 0.2771(4) 0.0146(2) 0.6302(3) 0.0817(13) Uani 0.816(4) 1 d . . P C 7
F2 F 0.3869(3) 0.1589(3) 0.6517(3) 0.0926(17) Uani 0.816(4) 1 d . . P C 7
F3 F 0.2895(2) 0.09324(18) 0.52100(17) 0.0534(8) Uani 0.816(4) 1 d . . P C 7
F4 F 0.2438(3) 0.19534(19) 0.5876(2) 0.0628(9) Uani 0.816(4) 1 d . . P C 7
F5 F 0.1346(2) 0.0508(3) 0.56108(18) 0.0708(11) Uani 0.816(4) 1 d . . P C 7
F6 F 0.2212(3) 0.11327(18) 0.69252(16) 0.0531(7) Uani 0.816(4) 1 d . . P C 7
F1A F 0.3223(11) 0.0364(9) 0.5468(8) 0.059(3) Uiso 0.184(4) 1 d . . P C 8
F2A F 0.1703(15) 0.0021(12) 0.5761(11) 0.078(5) Uiso 0.184(4) 1 d . . P C 8
F3A F 0.2388(11) 0.1322(9) 0.5138(8) 0.057(3) Uiso 0.184(4) 1 d . . P C 8
F4A F 0.216(2) 0.1471(16) 0.6459(16) 0.118(7) Uiso 0.184(4) 1 d . . P C 8
F6A F 0.3196(13) 0.0603(11) 0.6828(10) 0.072(4) Uiso 0.184(4) 1 d . . P C 8
P2 P 0.03841(6) 0.36738(5) 0.16605(5) 0.03165(15) Uani 1 1 d . . . . .
F7 F -0.0298(6) 0.2753(2) 0.1876(4) 0.115(3) Uani 0.725(8) 1 d . . P D 3
F8 F 0.1292(3) 0.3830(4) 0.2553(2) 0.0786(16) Uani 0.725(8) 1 d . . P D 3
F9 F 0.1103(7) 0.4605(3) 0.1527(5) 0.144(3) Uani 0.725(8) 1 d . . P D 3
F10 F -0.0450(7) 0.3566(7) 0.0801(3) 0.159(5) Uani 0.725(8) 1 d . . P D 3
F7A F 0.0402(10) 0.2852(8) 0.2123(7) 0.067(3) Uiso 0.275(8) 1 d . . P D 4
F8A F 0.1494(8) 0.4204(7) 0.2152(7) 0.063(3) Uiso 0.275(8) 1 d . . P D 4
F9A F 0.0350(9) 0.4323(8) 0.1050(7) 0.059(3) Uiso 0.275(8) 1 d . . P D 4
F10A F -0.0837(7) 0.3010(5) 0.1066(6) 0.046(2) Uiso 0.275(8) 1 d . . P D 4
F11 F -0.0259(2) 0.40767(19) 0.21703(18) 0.0763(8) Uani 1 1 d . . . . .
F12 F 0.0987(2) 0.31840(17) 0.11836(17) 0.0682(7) Uani 1 1 d . . . . .
P3 P 0.50161(6) 0.20904(4) -0.06570(4) 0.02732(14) Uani 1 1 d . . . . .
F13 F 0.5908(4) 0.1787(4) -0.0076(5) 0.0588(13) Uani 0.896(17) 1 d . . P E 9
F13A F 0.609(3) 0.190(2) 0.0117(17) 0.018(5) Uiso 0.104(17) 1 d . . P E 10
F14 F 0.4074(3) 0.2403(3) -0.1239(3) 0.0530(12) Uani 0.896(17) 1 d . . P E 9
F15 F 0.4129(5) 0.10923(19) -0.0841(3) 0.0488(11) Uani 0.896(17) 1 d . . P E 9
F18 F 0.5419(6) 0.1905(2) -0.1460(3) 0.0601(17) Uani 0.896(17) 1 d . . P E 9
F14A F 0.4292(18) 0.2207(13) -0.1327(12) 0.018(5) Uiso 0.104(17) 1 d . . P E 10
F15A F 0.446(2) 0.1049(17) -0.0666(15) 0.024(5) Uiso 0.104(17) 1 d . . P E 10
F18A F 0.5761(19) 0.1804(17) -0.1218(17) 0.031(5) Uiso 0.104(17) 1 d . . P E 10
F16 F 0.58630(14) 0.30922(10) -0.04807(10) 0.0323(3) Uani 1 1 d . . . . .
F17 F 0.45836(15) 0.22875(11) 0.01317(11) 0.0359(4) Uani 1 1 d . . . . .
N9 N 0.7398(3) 0.5680(3) 0.2836(3) 0.0778(13) Uani 1 1 d D . . . .
C59 C 0.7973(3) 0.6369(2) 0.2795(2) 0.0487(8) Uani 1 1 d D . . . .
C60 C 0.8699(5) 0.7230(3) 0.2763(4) 0.093(2) Uani 1 1 d D . . . .
H60A H 0.8286 0.7531 0.2393 0.139 Uiso 1 1 calc R U . . .
H60B H 0.9303 0.7182 0.2541 0.139 Uiso 1 1 calc R U . . .
H60C H 0.9008 0.7572 0.3332 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9308(18) . ?
Zn1 N4 2.1184(19) . ?
Zn1 N2 2.129(2) . ?
Zn1 N3 2.129(2) . ?
Zn1 N1 2.150(2) . ?
Zn2 O1 1.9270(17) . ?
Zn2 N6 2.112(2) . ?
Zn2 N7 2.134(2) . ?
Zn2 N8 2.136(2) . ?
Zn2 N5 2.1543(19) . ?
O1 H1 0.9238 . ?
N1 C1 1.328(3) . ?
N1 C5 1.357(3) . ?
N2 C12 1.336(3) . ?
N2 C9 1.356(3) . ?
N3 C14 1.331(3) . ?
N3 C18 1.361(3) . ?
N4 C25 1.329(3) . ?
N4 C22 1.361(3) . ?
N5 C30 1.335(3) . ?
N5 C34 1.361(3) . ?
N6 C41 1.331(3) . ?
N6 C38 1.362(3) . ?
N7 C43 1.330(3) . ?
N7 C47 1.357(3) . ?
N8 C54 1.330(3) . ?
N8 C51 1.366(3) . ?
N10 C61 1.145(9) . ?
C61 C62 1.368(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N10A C61A 1.137(15) . ?
C61A C62A 1.56(3) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
N11 C63 1.149(7) . ?
C63 C64 1.514(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N11A C63A 1.268(13) . ?
C63A C64A 1.172(11) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C1 C2 1.411(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.373(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(3) . ?
C4 C6 1.438(3) . ?
C5 C9 1.438(3) . ?
C6 C7 1.351(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(4) . ?
C7 H7 0.9500 . ?
C8 C10 1.406(4) . ?
C8 C9 1.407(3) . ?
C10 C11 1.372(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.510(4) . ?
C13 C14 1.511(3) . ?
C13 C26 1.541(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.412(3) . ?
C15 C16 1.368(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C17 C19 1.434(3) . ?
C18 C22 1.439(3) . ?
C19 C20 1.354(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.437(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(3) . ?
C21 C23 1.411(3) . ?
C23 C24 1.377(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.526(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.450(6) . ?
C27 C28A 1.542(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 C29 1.471(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28A C29A 1.401(16) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 C31 1.405(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(3) . ?
C33 C35 1.432(3) . ?
C34 C38 1.442(3) . ?
C35 C36 1.349(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.437(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(3) . ?
C37 C39 1.414(3) . ?
C39 C40 1.364(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.406(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.515(3) . ?
C42 C43 1.505(4) . ?
C42 C55 1.545(3) . ?
C42 H42 1.0000 . ?
C43 C44 1.414(3) . ?
C44 C45 1.357(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.406(3) . ?
C46 C48 1.432(4) . ?
C47 C51 1.435(4) . ?
C48 C49 1.344(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.442(4) . ?
C49 H49 0.9500 . ?
C50 C52 1.405(4) . ?
C50 C51 1.408(4) . ?
C52 C53 1.365(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.404(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.532(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.522(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.527(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
P1 F4A 1.31(2) . ?
P1 F0AA 1.45(3) . ?
P1 F3 1.558(2) . ?
P1 F1 1.564(3) . ?
P1 F2 1.572(3) . ?
P1 F5 1.582(3) . ?
P1 F6A 1.620(16) . ?
P1 F3A 1.622(13) . ?
P1 F4 1.627(3) . ?
P1 F2A 1.638(17) . ?
P1 F6 1.643(3) . ?
P1 F1A 1.897(13) . ?
P2 F8A 1.441(10) . ?
P2 F9A 1.502(10) . ?
P2 F10 1.536(4) . ?
P2 F9 1.554(4) . ?
P2 F7A 1.574(11) . ?
P2 F7 1.578(4) . ?
P2 F11 1.581(2) . ?
P2 F12 1.589(2) . ?
P2 F8 1.610(3) . ?
P2 F10A 1.646(9) . ?
P3 F14A 1.35(2) . ?
P3 F13 1.567(5) . ?
P3 F18 1.589(3) . ?
P3 F17 1.5962(17) . ?
P3 F15A 1.60(3) . ?
P3 F16 1.5987(17) . ?
P3 F15 1.612(3) . ?
P3 F14 1.625(5) . ?
P3 F18A 1.65(2) . ?
P3 F13A 1.79(3) . ?
N9 C59 1.139(5) . ?
C59 C60 1.420(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
O1 Zn1 N4 103.13(7) . . ?
O1 Zn1 N2 105.89(7) . . ?
N4 Zn1 N2 150.39(7) . . ?
O1 Zn1 N3 114.93(8) . . ?
N4 Zn1 N3 78.40(7) . . ?
N2 Zn1 N3 84.14(7) . . ?
O1 Zn1 N1 106.29(7) . . ?
N4 Zn1 N1 99.39(7) . . ?
N2 Zn1 N1 78.09(8) . . ?
N3 Zn1 N1 138.18(7) . . ?
O1 Zn2 N6 111.06(8) . . ?
O1 Zn2 N7 108.29(7) . . ?
N6 Zn2 N7 84.35(8) . . ?
O1 Zn2 N8 108.91(8) . . ?
N6 Zn2 N8 139.64(8) . . ?
N7 Zn2 N8 78.15(8) . . ?
O1 Zn2 N5 101.77(7) . . ?
N6 Zn2 N5 78.66(7) . . ?
N7 Zn2 N5 149.20(7) . . ?
N8 Zn2 N5 98.58(8) . . ?
Zn2 O1 Zn1 136.70(9) . . ?
Zn2 O1 H1 108.3 . . ?
Zn1 O1 H1 109.9 . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Zn1 129.59(16) . . ?
C5 N1 Zn1 111.90(16) . . ?
C12 N2 C9 119.4(2) . . ?
C12 N2 Zn1 127.39(16) . . ?
C9 N2 Zn1 113.12(15) . . ?
C14 N3 C18 119.09(19) . . ?
C14 N3 Zn1 127.35(15) . . ?
C18 N3 Zn1 113.20(14) . . ?
C25 N4 C22 117.99(19) . . ?
C25 N4 Zn1 128.56(15) . . ?
C22 N4 Zn1 113.29(14) . . ?
C30 N5 C34 117.79(19) . . ?
C30 N5 Zn2 130.00(15) . . ?
C34 N5 Zn2 112.20(14) . . ?
C41 N6 C38 119.05(19) . . ?
C41 N6 Zn2 127.33(15) . . ?
C38 N6 Zn2 113.61(14) . . ?
C43 N7 C47 118.6(2) . . ?
C43 N7 Zn2 127.62(17) . . ?
C47 N7 Zn2 113.71(16) . . ?
C54 N8 C51 117.8(2) . . ?
C54 N8 Zn2 129.45(17) . . ?
C51 N8 Zn2 112.65(17) . . ?
N10 C61 C62 177.9(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10A C61A C62A 178.4(15) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
N11 C63 C64 175.4(7) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C64A C63A N11A 179.8(14) . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C6 123.1(2) . . ?
C5 C4 C6 119.0(2) . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 C9 117.9(2) . . ?
C4 C5 C9 119.6(2) . . ?
C7 C6 C4 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C4 C6 H6 119.4 . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C10 C8 C9 116.7(2) . . ?
C10 C8 C7 123.9(2) . . ?
C9 C8 C7 119.4(2) . . ?
N2 C9 C8 123.0(2) . . ?
N2 C9 C5 117.35(19) . . ?
C8 C9 C5 119.7(2) . . ?
C11 C10 C8 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 120.9(2) . . ?
N2 C12 C13 119.2(2) . . ?
C11 C12 C13 119.8(2) . . ?
C12 C13 C14 114.8(2) . . ?
C12 C13 C26 111.8(2) . . ?
C14 C13 C26 109.2(2) . . ?
C12 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C26 C13 H13 106.9 . . ?
N3 C14 C15 121.1(2) . . ?
N3 C14 C13 118.9(2) . . ?
C15 C14 C13 119.9(2) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 117.1(2) . . ?
C18 C17 C19 119.4(2) . . ?
C16 C17 C19 123.5(2) . . ?
N3 C18 C17 123.1(2) . . ?
N3 C18 C22 116.97(19) . . ?
C17 C18 C22 119.92(19) . . ?
C20 C19 C17 120.9(2) . . ?
C20 C19 H19 119.5 . . ?
C17 C19 H19 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C23 117.4(2) . . ?
C22 C21 C20 119.2(2) . . ?
C23 C21 C20 123.4(2) . . ?
N4 C22 C21 123.0(2) . . ?
N4 C22 C18 117.51(18) . . ?
C21 C22 C18 119.52(19) . . ?
C24 C23 C21 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C21 C23 H23 120.4 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N4 C25 C24 123.0(2) . . ?
N4 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C27 C26 C13 114.4(3) . . ?
C27 C26 H26A 108.7 . . ?
C13 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C13 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 117.7(4) . . ?
C26 C27 C28A 109.2(5) . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27B 107.9 . . ?
C26 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C26 C27 H27C 109.8 . . ?
C28A C27 H27C 109.8 . . ?
C26 C27 H27D 109.8 . . ?
C28A C27 H27D 109.8 . . ?
H27C C27 H27D 108.3 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28A 107.2 . . ?
C29 C28 H28A 107.2 . . ?
C27 C28 H28B 107.2 . . ?
C29 C28 H28B 107.2 . . ?
H28A C28 H28B 106.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29A C28A C27 115.6(10) . . ?
C29A C28A H28C 108.4 . . ?
C27 C28A H28C 108.4 . . ?
C29A C28A H28D 108.4 . . ?
C27 C28A H28D 108.4 . . ?
H28C C28A H28D 107.4 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N5 C30 C31 123.2(2) . . ?
N5 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C32 C31 C30 119.1(2) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 117.6(2) . . ?
C32 C33 C35 123.2(2) . . ?
C34 C33 C35 119.2(2) . . ?
N5 C34 C33 122.8(2) . . ?
N5 C34 C38 117.64(19) . . ?
C33 C34 C38 119.5(2) . . ?
C36 C35 C33 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C33 C35 H35 119.4 . . ?
C35 C36 C37 121.1(2) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C39 117.2(2) . . ?
C38 C37 C36 119.2(2) . . ?
C39 C37 C36 123.5(2) . . ?
N6 C38 C37 122.7(2) . . ?
N6 C38 C34 117.59(19) . . ?
C37 C38 C34 119.7(2) . . ?
C40 C39 C37 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C37 C39 H39 120.4 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
N6 C41 C40 121.3(2) . . ?
N6 C41 C42 120.2(2) . . ?
C40 C41 C42 118.5(2) . . ?
C43 C42 C41 115.7(2) . . ?
C43 C42 C55 111.4(2) . . ?
C41 C42 C55 110.7(2) . . ?
C43 C42 H42 106.1 . . ?
C41 C42 H42 106.1 . . ?
C55 C42 H42 106.1 . . ?
N7 C43 C44 121.6(2) . . ?
N7 C43 C42 119.4(2) . . ?
C44 C43 C42 118.9(2) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 119.4(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 117.5(3) . . ?
C47 C46 C48 118.9(3) . . ?
C45 C46 C48 123.6(3) . . ?
N7 C47 C46 122.8(2) . . ?
N7 C47 C51 116.9(2) . . ?
C46 C47 C51 120.2(2) . . ?
C49 C48 C46 121.1(3) . . ?
C49 C48 H48 119.5 . . ?
C46 C48 H48 119.5 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C52 C50 C51 117.5(2) . . ?
C52 C50 C49 123.6(3) . . ?
C51 C50 C49 118.8(3) . . ?
N8 C51 C50 122.5(2) . . ?
N8 C51 C47 118.0(2) . . ?
C50 C51 C47 119.4(2) . . ?
C53 C52 C50 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C50 C52 H52 120.0 . . ?
C52 C53 C54 118.9(3) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
N8 C54 C53 123.3(2) . . ?
N8 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C56 C55 C42 112.6(2) . . ?
C56 C55 H55A 109.1 . . ?
C42 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C42 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C57 C56 C55 112.4(2) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 C58 112.3(3) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
F4A P1 F0AA 86.7(16) . . ?
F3 P1 F1 93.43(17) . . ?
F3 P1 F2 90.4(2) . . ?
F1 P1 F2 92.2(3) . . ?
F3 P1 F5 89.69(15) . . ?
F1 P1 F5 90.6(2) . . ?
F2 P1 F5 177.2(2) . . ?
F4A P1 F6A 101.8(13) . . ?
F0AA P1 F6A 83.5(13) . . ?
F4A P1 F3A 101.6(13) . . ?
F0AA P1 F3A 91.8(13) . . ?
F6A P1 F3A 155.8(8) . . ?
F3 P1 F4 89.76(16) . . ?
F1 P1 F4 176.81(17) . . ?
F2 P1 F4 87.8(2) . . ?
F5 P1 F4 89.4(2) . . ?
F4A P1 F2A 106.2(13) . . ?
F0AA P1 F2A 164.1(13) . . ?
F6A P1 F2A 84.8(9) . . ?
F3A P1 F2A 94.6(8) . . ?
F3 P1 F6 174.71(16) . . ?
F1 P1 F6 89.42(16) . . ?
F2 P1 F6 93.9(2) . . ?
F5 P1 F6 85.82(15) . . ?
F4 P1 F6 87.40(14) . . ?
F4A P1 F1A 177.6(11) . . ?
F0AA P1 F1A 95.3(12) . . ?
F6A P1 F1A 79.7(7) . . ?
F3A P1 F1A 77.1(6) . . ?
F2A P1 F1A 72.0(8) . . ?
F8A P2 F9A 93.1(6) . . ?
F10 P2 F9 90.3(5) . . ?
F8A P2 F7A 92.4(6) . . ?
F9A P2 F7A 167.2(6) . . ?
F10 P2 F7 94.0(5) . . ?
F9 P2 F7 175.3(4) . . ?
F8A P2 F11 97.4(4) . . ?
F9A P2 F11 90.7(4) . . ?
F10 P2 F11 94.2(2) . . ?
F9 P2 F11 92.4(3) . . ?
F7A P2 F11 100.1(5) . . ?
F7 P2 F11 85.59(19) . . ?
F8A P2 F12 84.5(4) . . ?
F9A P2 F12 94.3(4) . . ?
F10 P2 F12 87.3(2) . . ?
F9 P2 F12 92.8(3) . . ?
F7A P2 F12 74.7(4) . . ?
F7 P2 F12 89.08(19) . . ?
F11 P2 F12 174.55(16) . . ?
F10 P2 F8 177.4(5) . . ?
F9 P2 F8 87.1(4) . . ?
F7 P2 F8 88.6(3) . . ?
F11 P2 F8 86.07(17) . . ?
F12 P2 F8 92.66(17) . . ?
F8A P2 F10A 175.1(5) . . ?
F9A P2 F10A 88.2(5) . . ?
F7A P2 F10A 85.4(5) . . ?
F11 P2 F10A 87.3(3) . . ?
F12 P2 F10A 90.7(3) . . ?
F13 P3 F18 91.3(3) . . ?
F14A P3 F17 104.4(8) . . ?
F13 P3 F17 90.5(3) . . ?
F18 P3 F17 178.2(3) . . ?
F14A P3 F15A 100.4(11) . . ?
F17 P3 F15A 90.4(9) . . ?
F14A P3 F16 95.0(8) . . ?
F13 P3 F16 91.3(2) . . ?
F18 P3 F16 89.83(12) . . ?
F17 P3 F16 90.07(9) . . ?
F15A P3 F16 164.0(8) . . ?
F13 P3 F15 90.3(3) . . ?
F18 P3 F15 90.94(15) . . ?
F17 P3 F15 89.11(13) . . ?
F16 P3 F15 178.1(3) . . ?
F13 P3 F14 178.4(2) . . ?
F18 P3 F14 90.2(2) . . ?
F17 P3 F14 88.0(3) . . ?
F16 P3 F14 89.09(15) . . ?
F15 P3 F14 89.2(2) . . ?
F14A P3 F18A 95.0(9) . . ?
F17 P3 F18A 160.5(9) . . ?
F15A P3 F18A 84.6(13) . . ?
F16 P3 F18A 89.7(9) . . ?
F14A P3 F13A 171.0(14) . . ?
F17 P3 F13A 84.5(10) . . ?
F15A P3 F13A 79.7(14) . . ?
F16 P3 F13A 84.5(11) . . ?
F18A P3 F13A 76.1(14) . . ?
N9 C59 C60 178.9(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
C5 N1 C1 C2 1.1(3) . . . . ?
Zn1 N1 C1 C2 -169.21(18) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C6 -178.4(2) . . . . ?
C1 N1 C5 C4 -2.2(3) . . . . ?
Zn1 N1 C5 C4 169.77(17) . . . . ?
C1 N1 C5 C9 176.7(2) . . . . ?
Zn1 N1 C5 C9 -11.3(2) . . . . ?
C3 C4 C5 N1 1.7(3) . . . . ?
C6 C4 C5 N1 -179.8(2) . . . . ?
C3 C4 C5 C9 -177.2(2) . . . . ?
C6 C4 C5 C9 1.3(3) . . . . ?
C3 C4 C6 C7 175.3(2) . . . . ?
C5 C4 C6 C7 -3.1(4) . . . . ?
C4 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C10 -176.5(2) . . . . ?
C6 C7 C8 C9 3.2(4) . . . . ?
C12 N2 C9 C8 3.9(3) . . . . ?
Zn1 N2 C9 C8 -173.56(17) . . . . ?
C12 N2 C9 C5 -175.0(2) . . . . ?
Zn1 N2 C9 C5 7.5(2) . . . . ?
C10 C8 C9 N2 -4.2(3) . . . . ?
C7 C8 C9 N2 176.1(2) . . . . ?
C10 C8 C9 C5 174.7(2) . . . . ?
C7 C8 C9 C5 -5.0(3) . . . . ?
N1 C5 C9 N2 2.8(3) . . . . ?
C4 C5 C9 N2 -178.3(2) . . . . ?
N1 C5 C9 C8 -176.2(2) . . . . ?
C4 C5 C9 C8 2.7(3) . . . . ?
C9 C8 C10 C11 0.8(3) . . . . ?
C7 C8 C10 C11 -179.5(2) . . . . ?
C8 C10 C11 C12 2.6(4) . . . . ?
C9 N2 C12 C11 -0.2(3) . . . . ?
Zn1 N2 C12 C11 176.88(17) . . . . ?
C9 N2 C12 C13 -178.6(2) . . . . ?
Zn1 N2 C12 C13 -1.5(3) . . . . ?
C10 C11 C12 N2 -3.0(4) . . . . ?
C10 C11 C12 C13 175.3(2) . . . . ?
N2 C12 C13 C14 -47.7(3) . . . . ?
C11 C12 C13 C14 133.9(2) . . . . ?
N2 C12 C13 C26 77.4(3) . . . . ?
C11 C12 C13 C26 -101.0(3) . . . . ?
C18 N3 C14 C15 -0.2(3) . . . . ?
Zn1 N3 C14 C15 172.29(17) . . . . ?
C18 N3 C14 C13 175.9(2) . . . . ?
Zn1 N3 C14 C13 -11.6(3) . . . . ?
C12 C13 C14 N3 54.9(3) . . . . ?
C26 C13 C14 N3 -71.6(3) . . . . ?
C12 C13 C14 C15 -129.0(2) . . . . ?
C26 C13 C14 C15 104.6(3) . . . . ?
N3 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C15 C16 -175.4(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C15 C16 C17 C19 179.7(2) . . . . ?
C14 N3 C18 C17 -0.6(3) . . . . ?
Zn1 N3 C18 C17 -174.18(17) . . . . ?
C14 N3 C18 C22 179.7(2) . . . . ?
Zn1 N3 C18 C22 6.1(2) . . . . ?
C16 C17 C18 N3 1.0(3) . . . . ?
C19 C17 C18 N3 -179.2(2) . . . . ?
C16 C17 C18 C22 -179.3(2) . . . . ?
C19 C17 C18 C22 0.5(3) . . . . ?
C18 C17 C19 C20 -0.2(3) . . . . ?
C16 C17 C19 C20 179.6(2) . . . . ?
C17 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C19 C20 C21 C23 -179.2(2) . . . . ?
C25 N4 C22 C21 -1.1(3) . . . . ?
Zn1 N4 C22 C21 174.75(16) . . . . ?
C25 N4 C22 C18 178.62(19) . . . . ?
Zn1 N4 C22 C18 -5.6(2) . . . . ?
C23 C21 C22 N4 -0.7(3) . . . . ?
C20 C21 C22 N4 179.7(2) . . . . ?
C23 C21 C22 C18 179.62(19) . . . . ?
C20 C21 C22 C18 0.0(3) . . . . ?
N3 C18 C22 N4 -0.4(3) . . . . ?
C17 C18 C22 N4 179.87(19) . . . . ?
N3 C18 C22 C21 179.30(19) . . . . ?
C17 C18 C22 C21 -0.4(3) . . . . ?
C22 C21 C23 C24 1.5(3) . . . . ?
C20 C21 C23 C24 -178.9(2) . . . . ?
C21 C23 C24 C25 -0.6(3) . . . . ?
C22 N4 C25 C24 2.1(3) . . . . ?
Zn1 N4 C25 C24 -173.02(16) . . . . ?
C23 C24 C25 N4 -1.3(3) . . . . ?
C12 C13 C26 C27 64.7(3) . . . . ?
C14 C13 C26 C27 -167.2(3) . . . . ?
C13 C26 C27 C28 178.2(3) . . . . ?
C13 C26 C27 C28A 102.0(6) . . . . ?
C26 C27 C28 C29 170.8(5) . . . . ?
C26 C27 C28A C29A 157.7(9) . . . . ?
C34 N5 C30 C31 3.0(3) . . . . ?
Zn2 N5 C30 C31 -176.32(16) . . . . ?
N5 C30 C31 C32 -2.0(4) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C34 1.7(3) . . . . ?
C31 C32 C33 C35 -176.7(2) . . . . ?
C30 N5 C34 C33 -1.6(3) . . . . ?
Zn2 N5 C34 C33 177.80(16) . . . . ?
C30 N5 C34 C38 175.61(19) . . . . ?
Zn2 N5 C34 C38 -5.0(2) . . . . ?
C32 C33 C34 N5 -0.7(3) . . . . ?
C35 C33 C34 N5 177.8(2) . . . . ?
C32 C33 C34 C38 -177.8(2) . . . . ?
C35 C33 C34 C38 0.6(3) . . . . ?
C32 C33 C35 C36 177.1(2) . . . . ?
C34 C33 C35 C36 -1.2(3) . . . . ?
C33 C35 C36 C37 0.3(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C35 C36 C37 C39 -177.2(2) . . . . ?
C41 N6 C38 C37 -0.3(3) . . . . ?
Zn2 N6 C38 C37 -179.36(16) . . . . ?
C41 N6 C38 C34 -178.29(19) . . . . ?
Zn2 N6 C38 C34 2.7(2) . . . . ?
C39 C37 C38 N6 -1.2(3) . . . . ?
C36 C37 C38 N6 -179.8(2) . . . . ?
C39 C37 C38 C34 176.7(2) . . . . ?
C36 C37 C38 C34 -1.9(3) . . . . ?
N5 C34 C38 N6 1.7(3) . . . . ?
C33 C34 C38 N6 178.96(19) . . . . ?
N5 C34 C38 C37 -176.36(19) . . . . ?
C33 C34 C38 C37 0.9(3) . . . . ?
C38 C37 C39 C40 1.1(3) . . . . ?
C36 C37 C39 C40 179.6(2) . . . . ?
C37 C39 C40 C41 0.5(4) . . . . ?
C38 N6 C41 C40 2.0(3) . . . . ?
Zn2 N6 C41 C40 -179.09(17) . . . . ?
C38 N6 C41 C42 179.9(2) . . . . ?
Zn2 N6 C41 C42 -1.3(3) . . . . ?
C39 C40 C41 N6 -2.2(4) . . . . ?
C39 C40 C41 C42 180.0(2) . . . . ?
N6 C41 C42 C43 47.1(3) . . . . ?
C40 C41 C42 C43 -135.0(2) . . . . ?
N6 C41 C42 C55 -80.8(3) . . . . ?
C40 C41 C42 C55 97.1(3) . . . . ?
C47 N7 C43 C44 -1.8(3) . . . . ?
Zn2 N7 C43 C44 -178.12(18) . . . . ?
C47 N7 C43 C42 -179.4(2) . . . . ?
Zn2 N7 C43 C42 4.4(3) . . . . ?
C41 C42 C43 N7 -48.4(3) . . . . ?
C55 C42 C43 N7 79.2(3) . . . . ?
C41 C42 C43 C44 134.0(2) . . . . ?
C55 C42 C43 C44 -98.4(3) . . . . ?
N7 C43 C44 C45 -1.2(4) . . . . ?
C42 C43 C44 C45 176.4(2) . . . . ?
C43 C44 C45 C46 2.1(4) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C44 C45 C46 C48 177.7(3) . . . . ?
C43 N7 C47 C46 4.0(4) . . . . ?
Zn2 N7 C47 C46 -179.2(2) . . . . ?
C43 N7 C47 C51 -172.8(2) . . . . ?
Zn2 N7 C47 C51 4.0(3) . . . . ?
C45 C46 C47 N7 -3.0(4) . . . . ?
C48 C46 C47 N7 179.1(2) . . . . ?
C45 C46 C47 C51 173.6(2) . . . . ?
C48 C46 C47 C51 -4.2(4) . . . . ?
C47 C46 C48 C49 3.0(5) . . . . ?
C45 C46 C48 C49 -174.7(3) . . . . ?
C46 C48 C49 C50 0.5(5) . . . . ?
C48 C49 C50 C52 174.5(3) . . . . ?
C48 C49 C50 C51 -2.8(5) . . . . ?
C54 N8 C51 C50 -1.0(4) . . . . ?
Zn2 N8 C51 C50 176.5(2) . . . . ?
C54 N8 C51 C47 175.9(2) . . . . ?
Zn2 N8 C51 C47 -6.6(3) . . . . ?
C52 C50 C51 N8 0.8(4) . . . . ?
C49 C50 C51 N8 178.3(3) . . . . ?
C52 C50 C51 C47 -176.0(2) . . . . ?
C49 C50 C51 C47 1.5(4) . . . . ?
N7 C47 C51 N8 1.8(3) . . . . ?
C46 C47 C51 N8 -175.0(2) . . . . ?
N7 C47 C51 C50 178.8(2) . . . . ?
C46 C47 C51 C50 2.0(4) . . . . ?
C51 C50 C52 C53 0.2(4) . . . . ?
C49 C50 C52 C53 -177.2(3) . . . . ?
C50 C52 C53 C54 -1.1(4) . . . . ?
C51 N8 C54 C53 0.1(4) . . . . ?
Zn2 N8 C54 C53 -176.9(2) . . . . ?
C52 C53 C54 N8 0.9(4) . . . . ?
C43 C42 C55 C56 55.5(3) . . . . ?
C41 C42 C55 C56 -174.2(2) . . . . ?
C42 C55 C56 C57 168.1(2) . . . . ?
C55 C56 C57 C58 173.1(2) . . . . ?

_refine_diff_density_max         1.846
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_complex11
_database_code_depnum_ccdc_archive 'CCDC 1882740'
loop_
_audit_author_name
_audit_author_address
'Linda Shimon'
;Weizmann Institute
Israel
;
_audit_update_record             
;
2018-12-02 deposited with the CCDC.	2019-04-03 downloaded from the CCDC.
;
# data_n703_sq
# Data were collected solved and refined by Yael Diskin-Posner
# One disordered Acetonitrile molecule was squeezed out 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H46 Fe2 N8 O2, 2(F6 P)'
_chemical_formula_sum            'C58 H46 F12 Fe2 N8 O2 P2'
_chemical_formula_weight         1288.67

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4135(3)
_cell_length_b                   12.4551(4)
_cell_length_c                   12.8728(5)
_cell_angle_alpha                103.555(2)
_cell_angle_beta                 97.785(2)
_cell_angle_gamma                92.746(2)
_cell_volume                     1448.74(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    136057
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      30.69

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.644
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX - II KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132681
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.629
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8101
_reflns_number_gt                6649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'collect package Bruker APEX2'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+1.4660P] 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         8101
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_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
Fe1 Fe 0.07982(3) 0.46769(2) 0.40102(2) 0.01504(8) Uani 1 1 d . . . . .
O1 O 0.02347(13) 0.61144(10) 0.49903(10) 0.0159(2) Uani 1 1 d . . . . .
N1 N 0.23081(16) 0.36834(12) 0.45607(12) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.28491(16) 0.51863(13) 0.34730(12) 0.0174(3) Uani 1 1 d . . . . .
N3 N 0.04652(17) 0.34258(13) 0.23512(13) 0.0185(3) Uani 1 1 d . . . . .
N4 N -0.04260(16) 0.54421(13) 0.29442(12) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.3132(2) 0.59661(16) 0.29593(15) 0.0203(4) Uani 1 1 d . . . . .
H1 H 0.2418 0.6459 0.2851 0.024 Uiso 1 1 calc R U . . .
C2 C 0.4437(2) 0.60913(17) 0.25708(16) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.4594 0.6655 0.2203 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5482(2) 0.53909(18) 0.27276(17) 0.0252(4) Uani 1 1 d . . . . .
H3 H 0.6364 0.5458 0.2458 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5245(2) 0.45747(16) 0.32869(15) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.6279(2) 0.38144(18) 0.35123(16) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.7195 0.3864 0.3287 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5975(2) 0.30304(18) 0.40384(17) 0.0241(4) Uani 1 1 d . . . . .
H6 H 0.6674 0.2532 0.4165 0.029 Uiso 1 1 calc R U . . .
C7 C 0.46141(19) 0.29392(16) 0.44085(15) 0.0189(4) Uani 1 1 d . . . . .
C8 C 0.36074(18) 0.36883(15) 0.42186(14) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.38992(19) 0.45127(15) 0.36450(14) 0.0164(3) Uani 1 1 d . . . . .
C10 C 0.4199(2) 0.21397(16) 0.49464(15) 0.0203(4) Uani 1 1 d . . . . .
H10 H 0.4835 0.1600 0.5077 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2872(2) 0.21416(16) 0.52827(15) 0.0193(4) Uani 1 1 d . . . . .
H11 H 0.2587 0.1602 0.5644 0.023 Uiso 1 1 calc R U . . .
C12 C 0.19377(19) 0.29461(15) 0.50898(14) 0.0163(3) Uani 1 1 d . . . . .
C13 C 0.04538(19) 0.30930(15) 0.54645(14) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.07564(19) 0.35222(15) 0.67049(15) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.1376(2) 0.29314(16) 0.74326(16) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.1535 0.2173 0.7181 0.025 Uiso 1 1 calc R U . . .
C16 C 0.1751(2) 0.34524(17) 0.85086(16) 0.0223(4) Uani 1 1 d . . . . .
H16 H 0.2192 0.3062 0.9000 0.027 Uiso 1 1 calc R U . . .
C17 C -0.0481(2) 0.19892(15) 0.51637(16) 0.0209(4) Uani 1 1 d . . . . .
H17A H 0.0004 0.1460 0.5529 0.025 Uiso 1 1 calc R U . . .
H17B H -0.1413 0.2111 0.5429 0.025 Uiso 1 1 calc R U . . .
C18 C -0.0758(2) 0.14838(17) 0.39443(18) 0.0257(4) Uani 1 1 d . . . . .
H18A H -0.1152 0.2046 0.3580 0.031 Uiso 1 1 calc R U . . .
H18B H 0.0173 0.1306 0.3696 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1791(3) 0.04373(19) 0.3591(2) 0.0337(5) Uani 1 1 d . . . . .
H19A H -0.1417 -0.0123 0.3967 0.040 Uiso 1 1 calc R U . . .
H19B H -0.2737 0.0616 0.3810 0.040 Uiso 1 1 calc R U . . .
C20 C -0.1991(3) -0.0054(2) 0.2373(2) 0.0452(6) Uani 1 1 d . . . . .
H20A H -0.2322 0.0508 0.1996 0.068 Uiso 1 1 calc R U . . .
H20B H -0.2708 -0.0693 0.2181 0.068 Uiso 1 1 calc R U . . .
H20C H -0.1073 -0.0292 0.2161 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0920(2) 0.24221(16) 0.20478(16) 0.0226(4) Uani 1 1 d . . . . .
H21 H 0.1486 0.2139 0.2575 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0606(2) 0.17591(18) 0.09874(18) 0.0276(4) Uani 1 1 d . . . . .
H22 H 0.0955 0.1046 0.0811 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0208(2) 0.21472(18) 0.02060(17) 0.0270(4) Uani 1 1 d . . . . .
H23 H -0.0448 0.1701 -0.0511 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0682(2) 0.32199(17) 0.04880(15) 0.0216(4) Uani 1 1 d . . . . .
C25 C -0.03123(19) 0.38218(15) 0.15687(15) 0.0177(3) Uani 1 1 d . . . . .
C26 C -0.1507(2) 0.37227(18) -0.02695(16) 0.0254(4) Uani 1 1 d . . . . .
H26 H -0.1801 0.3304 -0.0992 0.031 Uiso 1 1 calc R U . . .
C27 C -0.1876(2) 0.47821(18) 0.00239(16) 0.0242(4) Uani 1 1 d . . . . .
H27 H -0.2401 0.5100 -0.0497 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1476(2) 0.54234(17) 0.11194(15) 0.0205(4) Uani 1 1 d . . . . .
C29 C -0.07489(19) 0.49243(15) 0.18796(15) 0.0175(3) Uani 1 1 d . . . . .
P1 P 0.67724(8) 0.05744(5) 0.74200(5) 0.03779(16) Uani 1 1 d . . . . .
F1 F 0.5624(2) -0.04551(15) 0.72726(16) 0.0614(5) Uani 1 1 d . . . . .
F2 F 0.7907(2) 0.16169(15) 0.75704(15) 0.0653(5) Uani 1 1 d . . . . .
F3 F 0.5603(4) 0.1383(2) 0.7884(5) 0.1045(17) Uani 0.799(6) 1 d . . P A 1
F4 F 0.7223(4) 0.0508(3) 0.86830(19) 0.0727(11) Uani 0.799(6) 1 d . . P A 1
F5 F 0.7913(3) -0.0260(2) 0.7123(3) 0.0584(9) Uani 0.799(6) 1 d . . P A 1
F6 F 0.6271(5) 0.0595(3) 0.6234(3) 0.0817(12) Uani 0.799(6) 1 d . . P A 1
F3A F 0.6982(13) 0.0300(9) 0.6120(9) 0.053(3) Uiso 0.201(6) 1 d . . P A 2
F4A F 0.8203(13) 0.0070(11) 0.7779(12) 0.070(4) Uiso 0.201(6) 1 d . . P A 2
F5A F 0.6685(9) 0.1011(7) 0.8554(7) 0.034(2) Uiso 0.201(6) 1 d . . P A 2
F6A F 0.5445(11) 0.1324(8) 0.7137(9) 0.052(3) Uiso 0.201(6) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.0717(13) . ?
Fe1 N1 2.0881(15) . ?
Fe1 N4 2.0999(16) . ?
Fe1 O1 2.1008(13) 2_566 ?
Fe1 N2 2.2490(15) . ?
Fe1 N3 2.3021(16) . ?
O1 C13 1.402(2) 2_566 ?
O1 Fe1 2.1008(13) 2_566 ?
N1 C12 1.325(2) . ?
N1 C8 1.355(2) . ?
N2 C1 1.333(2) . ?
N2 C9 1.355(2) . ?
N3 C21 1.329(2) . ?
N3 C25 1.364(2) . ?
N4 C14 1.330(2) 2_566 ?
N4 C29 1.357(2) . ?
C1 C2 1.402(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.410(2) . ?
C4 C5 1.439(3) . ?
C5 C6 1.353(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 C10 1.408(3) . ?
C8 C9 1.435(3) . ?
C10 C11 1.377(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.544(2) . ?
C13 O1 1.402(2) 2_566 ?
C13 C17 1.535(2) . ?
C13 C14 1.542(3) . ?
C14 N4 1.330(2) 2_566 ?
C14 C15 1.405(3) . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C28 1.418(3) 2_566 ?
C16 H16 0.9500 . ?
C17 C18 1.529(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.527(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.404(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(3) . ?
C24 C26 1.440(3) . ?
C25 C29 1.434(3) . ?
C26 C27 1.360(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.438(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(3) . ?
C28 C16 1.418(3) 2_566 ?
P1 F5A 1.448(8) . ?
P1 F6 1.543(3) . ?
P1 F5 1.553(2) . ?
P1 F4A 1.571(12) . ?
P1 F1 1.5955(19) . ?
P1 F2 1.5990(19) . ?
P1 F3 1.608(3) . ?
P1 F4 1.646(3) . ?
P1 F6A 1.647(10) . ?
P1 F3A 1.669(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 N1 122.94(5) . . ?
O1 Fe1 N4 75.33(5) . . ?
N1 Fe1 N4 159.40(6) . . ?
O1 Fe1 O1 84.16(5) . 2_566 ?
N1 Fe1 O1 74.92(5) . 2_566 ?
N4 Fe1 O1 119.60(5) . 2_566 ?
O1 Fe1 N2 104.76(5) . . ?
N1 Fe1 N2 75.42(6) . . ?
N4 Fe1 N2 91.39(6) . . ?
O1 Fe1 N2 149.00(5) 2_566 . ?
O1 Fe1 N3 148.67(5) . . ?
N1 Fe1 N3 88.36(6) . . ?
N4 Fe1 N3 74.16(6) . . ?
O1 Fe1 N3 104.91(5) 2_566 . ?
N2 Fe1 N3 83.00(6) . . ?
C13 O1 Fe1 120.53(11) 2_566 . ?
C13 O1 Fe1 120.10(10) 2_566 2_566 ?
Fe1 O1 Fe1 95.84(5) . 2_566 ?
C12 N1 C8 120.36(15) . . ?
C12 N1 Fe1 120.82(12) . . ?
C8 N1 Fe1 118.03(12) . . ?
C1 N2 C9 117.46(16) . . ?
C1 N2 Fe1 130.43(13) . . ?
C9 N2 Fe1 111.89(12) . . ?
C21 N3 C25 116.92(17) . . ?
C21 N3 Fe1 130.82(13) . . ?
C25 N3 Fe1 112.25(12) . . ?
C14 N4 C29 120.07(16) 2_566 . ?
C14 N4 Fe1 119.62(12) 2_566 . ?
C29 N4 Fe1 119.96(12) . . ?
N2 C1 C2 122.94(18) . . ?
N2 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.22(18) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.81(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C9 116.78(18) . . ?
C3 C4 C5 124.21(18) . . ?
C9 C4 C5 119.01(18) . . ?
C6 C5 C4 121.36(18) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.11(18) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C10 116.82(17) . . ?
C8 C7 C6 118.31(18) . . ?
C10 C7 C6 124.87(17) . . ?
N1 C8 C7 122.53(17) . . ?
N1 C8 C9 116.02(16) . . ?
C7 C8 C9 121.45(16) . . ?
N2 C9 C4 123.74(17) . . ?
N2 C9 C8 117.53(15) . . ?
C4 C9 C8 118.73(17) . . ?
C11 C10 C7 119.90(17) . . ?
C11 C10 H10 120.0 . . ?
C7 C10 H10 120.0 . . ?
C10 C11 C12 119.76(17) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N1 C12 C11 120.58(16) . . ?
N1 C12 C13 113.49(15) . . ?
C11 C12 C13 125.92(16) . . ?
O1 C13 C17 110.80(15) 2_566 . ?
O1 C13 C14 109.50(14) 2_566 . ?
C17 C13 C14 109.60(14) . . ?
O1 C13 C12 109.44(14) 2_566 . ?
C17 C13 C12 111.34(15) . . ?
C14 C13 C12 106.04(14) . . ?
N4 C14 C15 120.77(17) 2_566 . ?
N4 C14 C13 113.66(15) 2_566 . ?
C15 C14 C13 125.53(17) . . ?
C16 C15 C14 119.89(18) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C28 119.62(18) . 2_566 ?
C15 C16 H16 120.2 . . ?
C28 C16 H16 120.2 2_566 . ?
C18 C17 C13 112.42(15) . . ?
C18 C17 H17A 109.1 . . ?
C13 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C13 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 114.61(18) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 112.5(2) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 123.36(19) . . ?
N3 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 119.67(19) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.76(19) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 117.44(18) . . ?
C25 C24 C26 118.98(18) . . ?
C23 C24 C26 123.58(18) . . ?
N3 C25 C24 123.81(18) . . ?
N3 C25 C29 117.21(16) . . ?
C24 C25 C29 118.98(17) . . ?
C27 C26 C24 121.63(18) . . ?
C27 C26 H26 119.2 . . ?
C24 C26 H26 119.2 . . ?
C26 C27 C28 120.24(18) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C16 116.79(17) . 2_566 ?
C29 C28 C27 118.77(18) . . ?
C16 C28 C27 124.44(18) 2_566 . ?
N4 C29 C28 122.53(17) . . ?
N4 C29 C25 116.24(16) . . ?
C28 C29 C25 121.23(17) . . ?
F6 P1 F5 93.5(2) . . ?
F5A P1 F4A 88.0(6) . . ?
F5A P1 F1 94.7(3) . . ?
F6 P1 F1 88.93(14) . . ?
F5 P1 F1 88.44(12) . . ?
F4A P1 F1 100.9(5) . . ?
F5A P1 F2 85.0(3) . . ?
F6 P1 F2 90.96(14) . . ?
F5 P1 F2 92.30(13) . . ?
F4A P1 F2 79.8(5) . . ?
F1 P1 F2 179.25(12) . . ?
F6 P1 F3 94.1(2) . . ?
F5 P1 F3 171.9(2) . . ?
F1 P1 F3 88.81(15) . . ?
F2 P1 F3 90.46(15) . . ?
F6 P1 F4 176.74(17) . . ?
F5 P1 F4 87.35(18) . . ?
F1 P1 F4 87.94(12) . . ?
F2 P1 F4 92.15(12) . . ?
F3 P1 F4 84.9(2) . . ?
F5A P1 F6A 87.9(5) . . ?
F4A P1 F6A 169.5(6) . . ?
F1 P1 F6A 89.1(4) . . ?
F2 P1 F6A 90.2(4) . . ?
F5A P1 F3A 169.8(5) . . ?
F4A P1 F3A 93.9(6) . . ?
F1 P1 F3A 94.8(4) . . ?
F2 P1 F3A 85.5(4) . . ?
F6A P1 F3A 88.4(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
C9 N2 C1 C2 1.9(3) . . . . ?
Fe1 N2 C1 C2 -172.33(14) . . . . ?
N2 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C3 C4 C9 1.1(3) . . . . ?
C2 C3 C4 C5 -178.76(19) . . . . ?
C3 C4 C5 C6 -178.70(19) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C5 C6 C7 C10 178.97(19) . . . . ?
C12 N1 C8 C7 -0.6(3) . . . . ?
Fe1 N1 C8 C7 -170.47(13) . . . . ?
C12 N1 C8 C9 179.45(16) . . . . ?
Fe1 N1 C8 C9 9.6(2) . . . . ?
C10 C7 C8 N1 2.2(3) . . . . ?
C6 C7 C8 N1 -178.39(17) . . . . ?
C10 C7 C8 C9 -177.86(16) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C1 N2 C9 C4 -1.8(3) . . . . ?
Fe1 N2 C9 C4 173.48(14) . . . . ?
C1 N2 C9 C8 178.68(16) . . . . ?
Fe1 N2 C9 C8 -6.09(19) . . . . ?
C3 C4 C9 N2 0.3(3) . . . . ?
C5 C4 C9 N2 -179.82(17) . . . . ?
C3 C4 C9 C8 179.85(17) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
N1 C8 C9 N2 -1.7(2) . . . . ?
C7 C8 C9 N2 178.35(16) . . . . ?
N1 C8 C9 C4 178.74(16) . . . . ?
C7 C8 C9 C4 -1.2(3) . . . . ?
C8 C7 C10 C11 -1.7(3) . . . . ?
C6 C7 C10 C11 178.89(18) . . . . ?
C7 C10 C11 C12 -0.2(3) . . . . ?
C8 N1 C12 C11 -1.5(3) . . . . ?
Fe1 N1 C12 C11 168.12(13) . . . . ?
C8 N1 C12 C13 177.34(15) . . . . ?
Fe1 N1 C12 C13 -13.1(2) . . . . ?
C10 C11 C12 N1 1.9(3) . . . . ?
C10 C11 C12 C13 -176.79(17) . . . . ?
N1 C12 C13 O1 8.5(2) . . . 2_566 ?
C11 C12 C13 O1 -172.73(17) . . . 2_566 ?
N1 C12 C13 C17 131.35(16) . . . . ?
C11 C12 C13 C17 -49.9(2) . . . . ?
N1 C12 C13 C14 -109.50(17) . . . . ?
C11 C12 C13 C14 69.3(2) . . . . ?
O1 C13 C14 N4 -5.5(2) 2_566 . . 2_566 ?
C17 C13 C14 N4 -127.25(16) . . . 2_566 ?
C12 C13 C14 N4 112.46(17) . . . 2_566 ?
O1 C13 C14 C15 177.05(16) 2_566 . . . ?
C17 C13 C14 C15 55.3(2) . . . . ?
C12 C13 C14 C15 -65.0(2) . . . . ?
N4 C14 C15 C16 -5.2(3) 2_566 . . . ?
C13 C14 C15 C16 172.11(18) . . . . ?
C14 C15 C16 C28 1.6(3) . . . 2_566 ?
O1 C13 C17 C18 62.1(2) 2_566 . . . ?
C14 C13 C17 C18 -176.98(15) . . . . ?
C12 C13 C17 C18 -60.0(2) . . . . ?
C13 C17 C18 C19 -174.83(17) . . . . ?
C17 C18 C19 C20 -178.12(19) . . . . ?
C25 N3 C21 C22 -1.7(3) . . . . ?
Fe1 N3 C21 C22 179.60(15) . . . . ?
N3 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C22 C23 C24 C26 178.3(2) . . . . ?
C21 N3 C25 C24 1.8(3) . . . . ?
Fe1 N3 C25 C24 -179.26(14) . . . . ?
C21 N3 C25 C29 -177.17(17) . . . . ?
Fe1 N3 C25 C29 1.7(2) . . . . ?
C23 C24 C25 N3 -0.3(3) . . . . ?
C26 C24 C25 N3 -179.99(17) . . . . ?
C23 C24 C25 C29 178.68(17) . . . . ?
C26 C24 C25 C29 -1.0(3) . . . . ?
C25 C24 C26 C27 3.2(3) . . . . ?
C23 C24 C26 C27 -176.4(2) . . . . ?
C24 C26 C27 C28 -1.6(3) . . . . ?
C26 C27 C28 C29 -2.3(3) . . . . ?
C26 C27 C28 C16 176.9(2) . . . 2_566 ?
C14 N4 C29 C28 -2.4(3) 2_566 . . . ?
Fe1 N4 C29 C28 -175.58(13) . . . . ?
C14 N4 C29 C25 178.08(16) 2_566 . . . ?
Fe1 N4 C29 C25 4.9(2) . . . . ?
C16 C28 C29 N4 5.7(3) 2_566 . . . ?
C27 C28 C29 N4 -175.03(17) . . . . ?
C16 C28 C29 C25 -174.76(17) 2_566 . . . ?
C27 C28 C29 C25 4.5(3) . . . . ?
N3 C25 C29 N4 -4.2(2) . . . . ?
C24 C25 C29 N4 176.70(16) . . . . ?
N3 C25 C29 C28 176.22(16) . . . . ?
C24 C25 C29 C28 -2.8(3) . . . . ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.078





