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

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

data_hyz_hangman_1s
_database_code_depnum_ccdc_archive 'CCDC 1526194'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H20 F10 N4 O3'
_chemical_formula_weight         854.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.525(3)
_cell_length_b                   16.113(3)
_cell_length_c                   17.383(4)
_cell_angle_alpha                105.88(3)
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                107.16(3)
_cell_volume                     3799.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11125
_cell_measurement_theta_min      1.2811
_cell_measurement_theta_max      27.4774

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46794
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.48
_reflns_number_total             17371
_reflns_number_gt                13480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0981P)²+3.5616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17371
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0876
_refine_ls_wR_factor_ref         0.2434
_refine_ls_wR_factor_gt          0.2278
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4376(2) 0.9539(2) 0.3821(2) 0.0378(6) Uani 1 1 d . . .
C2 C 0.3622(2) 0.9161(2) 0.41109(19) 0.0367(6) Uani 1 1 d . . .
C3 C 0.2839(2) 0.9464(2) 0.4167(2) 0.0394(7) Uani 1 1 d . . .
H3A H 0.2776 0.9999 0.4071 0.047 Uiso 1 1 calc R . .
C4 C 0.2212(2) 0.8856(2) 0.4381(2) 0.0398(7) Uani 1 1 d . . .
H4A H 0.1628 0.8884 0.4448 0.048 Uiso 1 1 calc R . .
C5 C 0.2577(2) 0.8158(2) 0.4491(2) 0.0389(7) Uani 1 1 d . . .
C6 C 0.2194(2) 0.7384(2) 0.4704(2) 0.0393(7) Uani 1 1 d . . .
C7 C 0.2679(2) 0.6789(2) 0.4833(2) 0.0392(7) Uani 1 1 d . . .
C8 C 0.2497(2) 0.6079(2) 0.5194(2) 0.0457(8) Uani 1 1 d . . .
H8 H 0.1948 0.5837 0.5346 0.055 Uiso 1 1 calc R . .
C9 C 0.3262(2) 0.5813(2) 0.5277(2) 0.0444(7) Uani 1 1 d . . .
H9 H 0.3351 0.5363 0.5508 0.053 Uiso 1 1 calc R . .
C10 C 0.3899(2) 0.6345(2) 0.4948(2) 0.0409(7) Uani 1 1 d . . .
C11 C 0.4810(2) 0.6446(2) 0.4870(2) 0.0419(7) Uani 1 1 d . . .
C12 C 0.5592(2) 0.6226(2) 0.5197(2) 0.0496(8) Uani 1 1 d . . .
H12 H 0.5600 0.5839 0.5522 0.060 Uiso 1 1 calc R . .
C13 C 0.6341(2) 0.6674(3) 0.4959(3) 0.0502(8) Uani 1 1 d . . .
H13 H 0.6952 0.6639 0.5086 0.060 Uiso 1 1 calc R . .
C14 C 0.6051(2) 0.7192(2) 0.4499(2) 0.0439(7) Uani 1 1 d . . .
C15 C 0.6505(2) 0.7832(2) 0.4158(2) 0.0440(7) Uani 1 1 d . . .
C16 C 0.6141(2) 0.8460(2) 0.3937(2) 0.0418(7) Uani 1 1 d . . .
C17 C 0.6394(2) 0.8991(2) 0.3432(2) 0.0466(8) Uani 1 1 d . . .
H17 H 0.6893 0.9011 0.3191 0.056 Uiso 1 1 calc R . .
C18 C 0.5808(2) 0.9467(2) 0.3348(2) 0.0444(7) Uani 1 1 d . . .
H18 H 0.5836 0.9873 0.3039 0.053 Uiso 1 1 calc R . .
C19 C 0.5149(2) 0.9262(2) 0.3795(2) 0.0393(7) Uani 1 1 d . . .
C20 C 0.4319(2) 1.0251(2) 0.3438(2) 0.0388(7) Uani 1 1 d . . .
C21 C 0.5063(2) 1.1103(2) 0.3668(2) 0.0425(7) Uani 1 1 d . . .
H21 H 0.5619 1.1253 0.4113 0.051 Uiso 1 1 calc R . .
C22 C 0.5024(3) 1.1742(2) 0.3273(2) 0.0451(7) Uani 1 1 d . . .
H22 H 0.5551 1.2309 0.3450 0.054 Uiso 1 1 calc R . .
C23 C 0.4231(3) 1.1564(2) 0.2628(2) 0.0461(8) Uani 1 1 d . . .
H23 H 0.4203 1.2001 0.2361 0.055 Uiso 1 1 calc R . .
C24 C 0.3471(2) 1.0720(2) 0.2381(2) 0.0409(7) Uani 1 1 d . . .
C25 C 0.3537(2) 1.0091(2) 0.2783(2) 0.0382(6) Uani 1 1 d . . .
C26 C 0.2558(2) 1.0257(3) 0.1722(2) 0.0435(7) Uani 1 1 d . . .
C27 C 0.2075(3) 1.0497(3) 0.1104(2) 0.0510(8) Uani 1 1 d . . .
H27 H 0.2333 1.1091 0.1063 0.061 Uiso 1 1 calc R . .
C28 C 0.1218(3) 0.9856(3) 0.0556(3) 0.0602(10) Uani 1 1 d . . .
H28 H 0.0885 1.0005 0.0124 0.072 Uiso 1 1 calc R . .
C29 C 0.0830(3) 0.9001(3) 0.0617(2) 0.0590(10) Uani 1 1 d . . .
H29 H 0.0238 0.8576 0.0219 0.071 Uiso 1 1 calc R . .
C30 C 0.1268(2) 0.8727(3) 0.1240(2) 0.0500(8) Uani 1 1 d . . .
C31 C 0.2157(2) 0.9394(2) 0.1784(2) 0.0417(7) Uani 1 1 d . . .
C32 C 0.0770(3) 0.7838(3) 0.1309(3) 0.0576(9) Uani 1 1 d . . .
C33 C 0.0807(4) 0.6806(4) 0.2049(4) 0.0938(17) Uani 1 1 d . . .
H33A H 0.0890 0.6281 0.1670 0.141 Uiso 1 1 calc R . .
H33B H 0.0129 0.6687 0.1941 0.141 Uiso 1 1 calc R . .
H33C H 0.1092 0.6881 0.2634 0.141 Uiso 1 1 calc R . .
C34 C 0.1233(2) 0.7161(2) 0.4796(2) 0.0433(7) Uani 1 1 d . . .
C35 C 0.0493(3) 0.6326(3) 0.4276(3) 0.0514(8) Uani 1 1 d . . .
C36 C -0.0418(3) 0.6090(3) 0.4340(3) 0.0634(11) Uani 1 1 d . . .
C37 C -0.0613(3) 0.6681(4) 0.4934(3) 0.0720(13) Uani 1 1 d . . .
C38 C 0.0090(4) 0.7531(4) 0.5465(3) 0.0747(14) Uani 1 1 d . . .
C39 C 0.1003(3) 0.7753(3) 0.5389(2) 0.0554(9) Uani 1 1 d . . .
C40 C 0.7387(2) 0.7787(2) 0.3954(2) 0.0439(7) Uani 1 1 d . . .
C41 C 0.8270(2) 0.8488(2) 0.4387(3) 0.0500(8) Uani 1 1 d . . .
C42 C 0.9072(3) 0.8433(3) 0.4185(3) 0.0588(10) Uani 1 1 d . . .
C43 C 0.9003(3) 0.7671(3) 0.3545(3) 0.0560(9) Uani 1 1 d . . .
C44 C 0.8132(3) 0.6956(3) 0.3109(3) 0.0617(10) Uani 1 1 d . . .
C45 C 0.7349(3) 0.7030(3) 0.3328(3) 0.0573(9) Uani 1 1 d . . .
C46 C 0.6038(2) 0.6844(2) 0.8572(2) 0.0368(6) Uani 1 1 d . . .
C47 C 0.5084(2) 0.6735(2) 0.84104(19) 0.0361(6) Uani 1 1 d . . .
C48 C 0.4261(2) 0.5998(2) 0.7779(2) 0.0438(7) Uani 1 1 d . . .
H48 H 0.4260 0.5485 0.7348 0.053 Uiso 1 1 calc R . .
C49 C 0.3481(2) 0.6169(2) 0.7909(2) 0.0450(7) Uani 1 1 d . . .
H49 H 0.2843 0.5778 0.7591 0.054 Uiso 1 1 calc R . .
C50 C 0.3769(2) 0.7020(2) 0.8594(2) 0.0380(6) Uani 1 1 d . . .
C51 C 0.3218(2) 0.7484(2) 0.8927(2) 0.0385(7) Uani 1 1 d . . .
C52 C 0.3606(2) 0.8315(2) 0.9653(2) 0.0381(6) Uani 1 1 d . . .
C53 C 0.3311(2) 0.9063(2) 0.9928(2) 0.0428(7) Uani 1 1 d . . .
H53 H 0.2714 0.9086 0.9688 0.051 Uiso 1 1 calc R . .
C54 C 0.4036(2) 0.9755(2) 1.0605(2) 0.0432(7) Uani 1 1 d . . .
H54 H 0.4031 1.0342 1.0907 0.052 Uiso 1 1 calc R . .
C55 C 0.4789(2) 0.9441(2) 1.0774(2) 0.0391(7) Uani 1 1 d . . .
C56 C 0.5756(2) 0.9839(2) 1.1259(2) 0.0401(7) Uani 1 1 d . . .
C57 C 0.6386(3) 1.0656(2) 1.1945(2) 0.0440(7) Uani 1 1 d . . .
H57 H 0.6218 1.1134 1.2257 0.053 Uiso 1 1 calc R . .
C58 C 0.7279(3) 1.0633(2) 1.2076(2) 0.0458(7) Uani 1 1 d . . .
H58 H 0.7836 1.1094 1.2500 0.055 Uiso 1 1 calc R . .
C59 C 0.7234(2) 0.9808(2) 1.1475(2) 0.0410(7) Uani 1 1 d . . .
C60 C 0.7882(2) 0.9425(2) 1.1244(2) 0.0407(7) Uani 1 1 d . . .
C61 C 0.7623(2) 0.8636(2) 1.0510(2) 0.0397(7) Uani 1 1 d . . .
C62 C 0.8248(2) 0.8184(3) 1.0253(2) 0.0463(8) Uani 1 1 d . . .
H62 H 0.8893 0.8346 1.0555 0.056 Uiso 1 1 calc R . .
C63 C 0.7746(2) 0.7489(2) 0.9507(2) 0.0435(7) Uani 1 1 d . . .
H63 H 0.7973 0.7076 0.9182 0.052 Uiso 1 1 calc R . .
C64 C 0.6784(2) 0.7493(2) 0.9293(2) 0.0382(6) Uani 1 1 d . . .
C65 C 0.6324(2) 0.6230(2) 0.7936(2) 0.0370(6) Uani 1 1 d . . .
C66 C 0.6829(2) 0.6588(2) 0.7450(2) 0.0427(7) Uani 1 1 d . . .
H66 H 0.6901 0.7198 0.7461 0.051 Uiso 1 1 calc R . .
C67 C 0.7232(2) 0.6092(2) 0.6948(2) 0.0452(7) Uani 1 1 d . . .
H67 H 0.7549 0.6357 0.6609 0.054 Uiso 1 1 calc R . .
C68 C 0.7178(2) 0.5222(2) 0.6936(2) 0.0442(7) Uani 1 1 d . . .
H68 H 0.7475 0.4891 0.6612 0.053 Uiso 1 1 calc R . .
C69 C 0.6682(2) 0.4842(2) 0.7408(2) 0.0423(7) Uani 1 1 d . . .
C70 C 0.6235(2) 0.5334(2) 0.78720(19) 0.0358(6) Uani 1 1 d . . .
C71 C 0.6512(2) 0.3999(2) 0.7603(2) 0.0440(7) Uani 1 1 d . . .
C72 C 0.6842(3) 0.3276(3) 0.7419(2) 0.0534(9) Uani 1 1 d . . .
H72 H 0.7233 0.3249 0.7064 0.064 Uiso 1 1 calc R . .
C73 C 0.6591(3) 0.2600(3) 0.7763(2) 0.0581(10) Uani 1 1 d . . .
H73 H 0.6828 0.2113 0.7659 0.070 Uiso 1 1 calc R . .
C74 C 0.5999(3) 0.2620(3) 0.8258(3) 0.0555(9) Uani 1 1 d . . .
H74 H 0.5819 0.2130 0.8469 0.067 Uiso 1 1 calc R . .
C75 C 0.5653(3) 0.3339(2) 0.8461(2) 0.0485(8) Uani 1 1 d . . .
C76 C 0.5947(2) 0.4031(2) 0.8129(2) 0.0429(7) Uani 1 1 d . . .
C77 C 0.5008(3) 0.3294(2) 0.8978(2) 0.0514(8) Uani 1 1 d . . .
C78 C 0.3938(4) 0.3891(4) 0.9495(4) 0.0932(19) Uani 1 1 d . . .
H78A H 0.3438 0.3270 0.9275 0.140 Uiso 1 1 calc R . .
H78B H 0.3654 0.4352 0.9457 0.140 Uiso 1 1 calc R . .
H78C H 0.4281 0.4036 1.0085 0.140 Uiso 1 1 calc R . .
C79 C 0.2182(2) 0.7126(2) 0.8491(2) 0.0466(8) Uani 1 1 d . . .
C80 C 0.1801(2) 0.6922(2) 0.7634(2) 0.0493(8) Uani 1 1 d . . .
C81 C 0.0831(3) 0.6565(3) 0.7244(3) 0.0679(12) Uani 1 1 d . . .
C82 C 0.0223(3) 0.6414(3) 0.7680(4) 0.0835(16) Uani 1 1 d . . .
C83 C 0.0560(3) 0.6639(3) 0.8532(4) 0.0826(16) Uani 1 1 d . . .
C84 C 0.1528(3) 0.6980(3) 0.8928(3) 0.0604(10) Uani 1 1 d . . .
C85 C 0.8905(2) 0.9887(2) 1.1767(2) 0.0444(7) Uani 1 1 d . . .
C86 C 0.9461(3) 1.0751(3) 1.1815(2) 0.0488(8) Uani 1 1 d . . .
C87 C 1.0416(3) 1.1170(3) 1.2272(3) 0.0625(11) Uani 1 1 d . . .
C88 C 1.0822(3) 1.0721(3) 1.2712(2) 0.0651(12) Uani 1 1 d . . .
C89 C 1.0299(3) 0.9869(3) 1.2687(2) 0.0605(10) Uani 1 1 d . . .
C90 C 0.9349(3) 0.9458(3) 1.2224(2) 0.0525(9) Uani 1 1 d . . .
F1 F 0.06350(16) 0.57299(15) 0.36557(16) 0.0653(6) Uani 1 1 d . . .
F2 F -0.11048(18) 0.5292(2) 0.3818(2) 0.0929(9) Uani 1 1 d . . .
F3 F -0.1475(2) 0.6471(3) 0.5020(3) 0.1080(12) Uani 1 1 d . . .
F4 F -0.0087(3) 0.8112(3) 0.6059(2) 0.1140(12) Uani 1 1 d . . .
F5 F 0.1668(2) 0.85572(19) 0.59302(15) 0.0768(7) Uani 1 1 d . . .
F6 F 0.83642(16) 0.92308(17) 0.50148(19) 0.0827(9) Uani 1 1 d . . .
F7 F 0.99236(17) 0.90929(19) 0.4625(2) 0.0973(10) Uani 1 1 d . . .
F8 F 0.97818(18) 0.76138(19) 0.33556(19) 0.0770(7) Uani 1 1 d . . .
F9 F 0.8081(2) 0.6217(2) 0.2493(2) 0.1062(11) Uani 1 1 d . . .
F10 F 0.65140(19) 0.6326(2) 0.2887(2) 0.0939(9) Uani 1 1 d . . .
F11 F 0.23610(17) 0.70909(16) 0.71606(14) 0.0611(6) Uani 1 1 d . . .
F12 F 0.0496(2) 0.6358(2) 0.6413(2) 0.0991(11) Uani 1 1 d . . .
F13 F -0.07100(19) 0.6067(2) 0.7301(3) 0.1322(16) Uani 1 1 d . . .
F14 F -0.0034(2) 0.6509(3) 0.8986(3) 0.1289(14) Uani 1 1 d . . .
F15 F 0.18321(19) 0.7167(2) 0.97628(18) 0.0795(8) Uani 1 1 d . . .
F16 F 0.90843(17) 1.12147(16) 1.13924(15) 0.0643(6) Uani 1 1 d . . .
F17 F 1.09203(19) 1.2011(2) 1.2295(2) 0.0899(9) Uani 1 1 d . . .
F18 F 1.17437(16) 1.1148(2) 1.31762(17) 0.0903(9) Uani 1 1 d . . .
F19 F 1.0699(2) 0.9430(2) 1.31126(16) 0.0874(9) Uani 1 1 d . . .
F20 F 0.88513(18) 0.86198(18) 1.22262(16) 0.0720(7) Uani 1 1 d . . .
N1 N 0.34405(18) 0.83847(18) 0.43287(17) 0.0384(6) Uani 1 1 d . . .
H1 H 0.3818 0.8073 0.4361 0.046 Uiso 1 1 calc R . .
N2 N 0.35278(18) 0.69184(18) 0.46751(17) 0.0404(6) Uani 1 1 d . . .
N3 N 0.51230(19) 0.70107(19) 0.44473(19) 0.0442(6) Uani 1 1 d . . .
H3 H 0.4764 0.7234 0.4171 0.053 Uiso 1 1 calc R . .
N4 N 0.53678(18) 0.86360(18) 0.41440(18) 0.0409(6) Uani 1 1 d . . .
H4 H 0.5064 0.8387 0.4450 0.049 Uiso 1 1 calc R . .
N5 N 0.47503(18) 0.73324(17) 0.88821(16) 0.0372(5) Uani 1 1 d . . .
H5 H 0.5114 0.7846 0.9311 0.045 Uiso 1 1 calc R . .
N6 N 0.44939(18) 0.85561(18) 1.01900(16) 0.0384(6) Uani 1 1 d . . .
N7 N 0.62965(19) 0.93539(19) 1.10184(17) 0.0418(6) Uani 1 1 d . . .
H7 H 0.6068 0.8806 1.0612 0.050 Uiso 1 1 calc R . .
N8 N 0.67342(18) 0.81895(17) 0.99174(16) 0.0374(5) Uani 1 1 d . . .
H8A H 0.6230 0.8329 0.9939 0.045 Uiso 1 1 calc R . .
O1 O 0.27415(15) 0.92759(15) 0.24252(14) 0.0414(5) Uani 1 1 d . . .
O2 O -0.0035(2) 0.7350(3) 0.0879(3) 0.0955(12) Uani 1 1 d . . .
O3 O 0.1266(2) 0.7647(2) 0.1904(2) 0.0701(8) Uani 1 1 d . . .
O4 O 0.57693(16) 0.48411(14) 0.83033(14) 0.0404(5) Uani 1 1 d . . .
O5 O 0.4876(2) 0.2768(2) 0.9349(2) 0.0658(8) Uani 1 1 d . . .
O6 O 0.4595(2) 0.3912(2) 0.9004(2) 0.0720(9) 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
C1 C19 1.402(4) . ?
C1 C2 1.410(4) . ?
C1 C20 1.490(4) . ?
C2 N1 1.372(4) . ?
C2 C3 1.448(4) . ?
C3 C4 1.353(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.439(4) . ?
C4 H4A 0.9500 . ?
C5 N1 1.391(4) . ?
C5 C6 1.396(4) . ?
C6 C7 1.418(4) . ?
C6 C34 1.480(4) . ?
C7 N2 1.368(4) . ?
C7 C8 1.434(4) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.361(4) . ?
C10 C11 1.415(5) . ?
C11 N3 1.361(4) . ?
C11 C12 1.417(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(5) . ?
C13 H13 0.9500 . ?
C14 N3 1.362(4) . ?
C14 C15 1.410(5) . ?
C15 C16 1.397(4) . ?
C15 C40 1.500(4) . ?
C16 N4 1.404(4) . ?
C16 C17 1.418(5) . ?
C17 C18 1.362(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(4) . ?
C18 H18 0.9500 . ?
C19 N4 1.399(4) . ?
C20 C25 1.387(4) . ?
C20 C21 1.398(5) . ?
C21 C22 1.394(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(4) . ?
C24 C26 1.456(5) . ?
C25 O1 1.385(4) . ?
C26 C31 1.391(5) . ?
C26 C27 1.391(5) . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.403(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(5) . ?
C30 C32 1.464(6) . ?
C31 O1 1.381(4) . ?
C32 O2 1.206(5) . ?
C32 O3 1.322(5) . ?
C33 O3 1.447(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.384(5) . ?
C34 C35 1.395(5) . ?
C35 F1 1.337(4) . ?
C35 C36 1.388(5) . ?
C36 F2 1.330(5) . ?
C36 C37 1.350(7) . ?
C37 F3 1.330(5) . ?
C37 C38 1.391(8) . ?
C38 F4 1.326(5) . ?
C38 C39 1.399(6) . ?
C39 F5 1.333(5) . ?
C40 C45 1.371(5) . ?
C40 C41 1.386(5) . ?
C41 F6 1.328(4) . ?
C41 C42 1.380(5) . ?
C42 F7 1.332(5) . ?
C42 C43 1.373(6) . ?
C43 F8 1.338(4) . ?
C43 C44 1.384(6) . ?
C44 F9 1.335(5) . ?
C44 C45 1.374(5) . ?
C45 F10 1.344(5) . ?
C46 C47 1.398(4) . ?
C46 C64 1.407(5) . ?
C46 C65 1.503(4) . ?
C47 N5 1.379(4) . ?
C47 C48 1.437(4) . ?
C48 C49 1.367(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(5) . ?
C49 H49 0.9500 . ?
C50 N5 1.386(4) . ?
C50 C51 1.404(4) . ?
C51 C52 1.427(5) . ?
C51 C79 1.486(5) . ?
C52 N6 1.371(4) . ?
C52 C53 1.413(4) . ?
C53 C54 1.377(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.414(4) . ?
C54 H54 0.9500 . ?
C55 N6 1.381(4) . ?
C55 C56 1.412(5) . ?
C56 N7 1.357(4) . ?
C56 C57 1.420(5) . ?
C57 C58 1.371(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.422(4) . ?
C58 H58 0.9500 . ?
C59 N7 1.366(4) . ?
C59 C60 1.396(5) . ?
C60 C61 1.417(4) . ?
C60 C85 1.498(5) . ?
C61 N8 1.383(4) . ?
C61 C62 1.444(4) . ?
C62 C63 1.350(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.466(4) . ?
C63 H63 0.9500 . ?
C64 N8 1.364(4) . ?
C65 C70 1.380(4) . ?
C65 C66 1.391(4) . ?
C66 C67 1.390(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.376(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.400(4) . ?
C69 C71 1.451(5) . ?
C70 O4 1.387(4) . ?
C71 C76 1.391(5) . ?
C71 C72 1.393(5) . ?
C72 C73 1.378(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.405(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(5) . ?
C75 C77 1.476(5) . ?
C76 O4 1.379(4) . ?
C77 O5 1.195(4) . ?
C77 O6 1.330(4) . ?
C78 O6 1.456(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.390(5) . ?
C79 C84 1.393(5) . ?
C80 F11 1.335(4) . ?
C80 C81 1.385(5) . ?
C81 C82 1.335(8) . ?
C81 F12 1.341(6) . ?
C82 F13 1.332(5) . ?
C82 C83 1.370(8) . ?
C83 F14 1.340(6) . ?
C83 C84 1.384(6) . ?
C84 F15 1.347(5) . ?
C85 C86 1.374(5) . ?
C85 C90 1.394(5) . ?
C86 F16 1.350(4) . ?
C86 C87 1.385(5) . ?
C87 F17 1.335(5) . ?
C87 C88 1.372(7) . ?
C88 F18 1.347(4) . ?
C88 C89 1.357(7) . ?
C89 F19 1.337(5) . ?
C89 C90 1.382(5) . ?
C90 F20 1.345(5) . ?
N1 H1 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8A 0.8800 . ?

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
C19 C1 C2 126.6(3) . . ?
C19 C1 C20 115.8(3) . . ?
C2 C1 C20 117.4(3) . . ?
N1 C2 C1 126.6(3) . . ?
N1 C2 C3 106.3(3) . . ?
C1 C2 C3 126.9(3) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 H4A 125.7 . . ?
C5 C4 H4A 125.7 . . ?
N1 C5 C6 123.4(3) . . ?
N1 C5 C4 106.0(3) . . ?
C6 C5 C4 130.6(3) . . ?
C5 C6 C7 123.2(3) . . ?
C5 C6 C34 119.1(3) . . ?
C7 C6 C34 117.7(3) . . ?
N2 C7 C6 119.5(3) . . ?
N2 C7 C8 108.6(3) . . ?
C6 C7 C8 131.6(3) . . ?
C9 C8 C7 107.4(3) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
C8 C9 C10 106.5(3) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
N2 C10 C11 113.9(3) . . ?
N2 C10 C9 109.7(3) . . ?
C11 C10 C9 136.3(3) . . ?
N3 C11 C10 115.4(3) . . ?
N3 C11 C12 105.4(3) . . ?
C10 C11 C12 138.6(3) . . ?
C13 C12 C11 107.8(3) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 108.8(3) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
N3 C14 C13 105.3(3) . . ?
N3 C14 C15 119.6(3) . . ?
C13 C14 C15 135.0(3) . . ?
C16 C15 C14 123.7(3) . . ?
C16 C15 C40 117.8(3) . . ?
C14 C15 C40 118.3(3) . . ?
C15 C16 N4 124.5(3) . . ?
C15 C16 C17 129.8(3) . . ?
N4 C16 C17 105.6(3) . . ?
C18 C17 C16 109.2(3) . . ?
C18 C17 H17 125.4 . . ?
C16 C17 H17 125.4 . . ?
C17 C18 C19 109.4(3) . . ?
C17 C18 H18 125.3 . . ?
C19 C18 H18 125.3 . . ?
N4 C19 C1 125.8(3) . . ?
N4 C19 C18 105.4(3) . . ?
C1 C19 C18 128.5(3) . . ?
C25 C20 C21 114.6(3) . . ?
C25 C20 C1 122.1(3) . . ?
C21 C20 C1 123.2(3) . . ?
C22 C21 C20 122.8(3) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 117.9(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C26 105.4(3) . . ?
C23 C24 C26 134.9(3) . . ?
O1 C25 C20 124.4(3) . . ?
O1 C25 C24 111.5(3) . . ?
C20 C25 C24 124.0(3) . . ?
C31 C26 C27 119.9(3) . . ?
C31 C26 C24 105.8(3) . . ?
C27 C26 C24 134.4(3) . . ?
C28 C27 C26 118.3(4) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 123.0(4) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 114.2(4) . . ?
C29 C30 C32 119.7(4) . . ?
C31 C30 C32 126.0(3) . . ?
O1 C31 C26 111.6(3) . . ?
O1 C31 C30 125.2(3) . . ?
C26 C31 C30 123.1(3) . . ?
O2 C32 O3 123.8(4) . . ?
O2 C32 C30 122.2(4) . . ?
O3 C32 C30 114.0(3) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 115.5(3) . . ?
C39 C34 C6 123.2(3) . . ?
C35 C34 C6 121.3(3) . . ?
F1 C35 C36 117.0(4) . . ?
F1 C35 C34 119.8(3) . . ?
C36 C35 C34 123.1(4) . . ?
F2 C36 C37 119.5(4) . . ?
F2 C36 C35 120.8(4) . . ?
C37 C36 C35 119.7(4) . . ?
F3 C37 C36 121.2(5) . . ?
F3 C37 C38 118.7(5) . . ?
C36 C37 C38 120.1(4) . . ?
F4 C38 C37 120.8(4) . . ?
F4 C38 C39 120.0(5) . . ?
C37 C38 C39 119.2(4) . . ?
F5 C39 C34 120.1(3) . . ?
F5 C39 C38 117.5(4) . . ?
C34 C39 C38 122.4(4) . . ?
C45 C40 C41 117.0(3) . . ?
C45 C40 C15 120.5(3) . . ?
C41 C40 C15 122.4(3) . . ?
F6 C41 C42 118.2(3) . . ?
F6 C41 C40 120.3(3) . . ?
C42 C41 C40 121.4(3) . . ?
F7 C42 C43 118.9(3) . . ?
F7 C42 C41 121.1(4) . . ?
C43 C42 C41 119.9(4) . . ?
F8 C43 C42 119.9(4) . . ?
F8 C43 C44 120.2(4) . . ?
C42 C43 C44 119.9(3) . . ?
F9 C44 C45 122.3(4) . . ?
F9 C44 C43 119.0(4) . . ?
C45 C44 C43 118.7(4) . . ?
F10 C45 C40 119.9(3) . . ?
F10 C45 C44 117.1(4) . . ?
C40 C45 C44 123.0(4) . . ?
C47 C46 C64 125.7(3) . . ?
C47 C46 C65 119.0(3) . . ?
C64 C46 C65 115.2(3) . . ?
N5 C47 C46 124.5(3) . . ?
N5 C47 C48 106.1(3) . . ?
C46 C47 C48 129.3(3) . . ?
C49 C48 C47 107.6(3) . . ?
C49 C48 H48 126.2 . . ?
C47 C48 H48 126.2 . . ?
C48 C49 C50 109.8(3) . . ?
C48 C49 H49 125.1 . . ?
C50 C49 H49 125.1 . . ?
N5 C50 C51 125.2(3) . . ?
N5 C50 C49 105.2(3) . . ?
C51 C50 C49 129.6(3) . . ?
C50 C51 C52 123.3(3) . . ?
C50 C51 C79 119.3(3) . . ?
C52 C51 C79 117.4(3) . . ?
N6 C52 C53 106.8(3) . . ?
N6 C52 C51 119.7(3) . . ?
C53 C52 C51 133.0(3) . . ?
C54 C53 C52 108.2(3) . . ?
C54 C53 H53 125.9 . . ?
C52 C53 H53 125.9 . . ?
C53 C54 C55 108.1(3) . . ?
C53 C54 H54 125.9 . . ?
C55 C54 H54 125.9 . . ?
N6 C55 C56 115.5(3) . . ?
N6 C55 C54 106.6(3) . . ?
C56 C55 C54 136.8(3) . . ?
N7 C56 C55 115.8(3) . . ?
N7 C56 C57 105.7(3) . . ?
C55 C56 C57 138.5(3) . . ?
C58 C57 C56 107.9(3) . . ?
C58 C57 H57 126.0 . . ?
C56 C57 H57 126.0 . . ?
C57 C58 C59 108.8(3) . . ?
C57 C58 H58 125.6 . . ?
C59 C58 H58 125.6 . . ?
N7 C59 C60 118.6(3) . . ?
N7 C59 C58 104.8(3) . . ?
C60 C59 C58 136.5(3) . . ?
C59 C60 C61 122.8(3) . . ?
C59 C60 C85 119.2(3) . . ?
C61 C60 C85 118.0(3) . . ?
N8 C61 C60 125.1(3) . . ?
N8 C61 C62 109.3(3) . . ?
C60 C61 C62 125.5(3) . . ?
C63 C62 C61 107.4(3) . . ?
C63 C62 H62 126.3 . . ?
C61 C62 H62 126.3 . . ?
C62 C63 C64 107.0(3) . . ?
C62 C63 H63 126.5 . . ?
C64 C63 H63 126.5 . . ?
N8 C64 C46 126.8(3) . . ?
N8 C64 C63 109.0(3) . . ?
C46 C64 C63 124.1(3) . . ?
C70 C65 C66 115.0(3) . . ?
C70 C65 C46 123.8(3) . . ?
C66 C65 C46 120.6(3) . . ?
C67 C66 C65 122.7(3) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C68 C67 C66 120.6(3) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 118.3(3) . . ?
C67 C68 H68 120.9 . . ?
C69 C68 H68 120.9 . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 C71 135.1(3) . . ?
C70 C69 C71 104.8(3) . . ?
C65 C70 O4 125.0(3) . . ?
C65 C70 C69 123.0(3) . . ?
O4 C70 C69 111.8(3) . . ?
C76 C71 C72 119.9(3) . . ?
C76 C71 C69 106.4(3) . . ?
C72 C71 C69 133.5(3) . . ?
C73 C72 C71 118.6(4) . . ?
C73 C72 H72 120.7 . . ?
C71 C72 H72 120.7 . . ?
C72 C73 C74 120.9(3) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C75 122.3(4) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 H74 118.9 . . ?
C76 C75 C74 115.5(3) . . ?
C76 C75 C77 125.9(3) . . ?
C74 C75 C77 118.6(3) . . ?
O4 C76 C71 111.5(3) . . ?
O4 C76 C75 125.7(3) . . ?
C71 C76 C75 122.7(3) . . ?
O5 C77 O6 122.9(4) . . ?
O5 C77 C75 123.9(3) . . ?
O6 C77 C75 113.2(3) . . ?
O6 C78 H78A 109.5 . . ?
O6 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O6 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 115.7(3) . . ?
C80 C79 C51 123.1(3) . . ?
C84 C79 C51 121.2(3) . . ?
F11 C80 C81 117.4(4) . . ?
F11 C80 C79 121.0(3) . . ?
C81 C80 C79 121.5(4) . . ?
C82 C81 F12 119.4(4) . . ?
C82 C81 C80 121.2(5) . . ?
F12 C81 C80 119.4(5) . . ?
F13 C82 C81 121.0(6) . . ?
F13 C82 C83 119.4(6) . . ?
C81 C82 C83 119.6(4) . . ?
F14 C83 C82 120.9(5) . . ?
F14 C83 C84 119.2(6) . . ?
C82 C83 C84 119.8(4) . . ?
F15 C84 C83 118.1(4) . . ?
F15 C84 C79 119.9(3) . . ?
C83 C84 C79 122.0(4) . . ?
C86 C85 C90 116.3(3) . . ?
C86 C85 C60 122.0(3) . . ?
C90 C85 C60 121.7(3) . . ?
F16 C86 C85 119.9(3) . . ?
F16 C86 C87 117.6(4) . . ?
C85 C86 C87 122.4(4) . . ?
F17 C87 C88 121.0(4) . . ?
F17 C87 C86 119.7(4) . . ?
C88 C87 C86 119.3(4) . . ?
F18 C88 C89 121.0(4) . . ?
F18 C88 C87 118.7(5) . . ?
C89 C88 C87 120.3(4) . . ?
F19 C89 C88 120.2(4) . . ?
F19 C89 C90 120.1(4) . . ?
C88 C89 C90 119.7(4) . . ?
F20 C90 C89 117.9(4) . . ?
F20 C90 C85 120.2(3) . . ?
C89 C90 C85 122.0(4) . . ?
C2 N1 C5 110.6(3) . . ?
C2 N1 H1 124.7 . . ?
C5 N1 H1 124.7 . . ?
C10 N2 C7 107.7(3) . . ?
C11 N3 C14 112.7(3) . . ?
C11 N3 H3 123.6 . . ?
C14 N3 H3 123.6 . . ?
C19 N4 C16 110.4(3) . . ?
C19 N4 H4 124.8 . . ?
C16 N4 H4 124.8 . . ?
C47 N5 C50 111.3(3) . . ?
C47 N5 H5 124.3 . . ?
C50 N5 H5 124.3 . . ?
C52 N6 C55 110.2(3) . . ?
C56 N7 C59 112.7(3) . . ?
C56 N7 H7 123.7 . . ?
C59 N7 H7 123.7 . . ?
C64 N8 C61 107.2(3) . . ?
C64 N8 H8A 126.4 . . ?
C61 N8 H8A 126.4 . . ?
C31 O1 C25 105.7(2) . . ?
C32 O3 C33 117.6(4) . . ?
C76 O4 C70 105.5(2) . . ?
C77 O6 C78 115.7(3) . . ?

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
C19 C1 C2 N1 -8.3(5) . . . . ?
C20 C1 C2 N1 166.4(3) . . . . ?
C19 C1 C2 C3 177.7(3) . . . . ?
C20 C1 C2 C3 -7.7(5) . . . . ?
N1 C2 C3 C4 -2.2(4) . . . . ?
C1 C2 C3 C4 172.9(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
N1 C5 C6 C7 4.6(5) . . . . ?
C4 C5 C6 C7 -176.4(3) . . . . ?
N1 C5 C6 C34 -175.0(3) . . . . ?
C4 C5 C6 C34 4.1(5) . . . . ?
C5 C6 C7 N2 -5.8(5) . . . . ?
C34 C6 C7 N2 173.7(3) . . . . ?
C5 C6 C7 C8 167.1(3) . . . . ?
C34 C6 C7 C8 -13.3(5) . . . . ?
N2 C7 C8 C9 2.2(4) . . . . ?
C6 C7 C8 C9 -171.3(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 N2 0.1(4) . . . . ?
C8 C9 C10 C11 177.1(4) . . . . ?
N2 C10 C11 N3 -7.4(4) . . . . ?
C9 C10 C11 N3 175.7(4) . . . . ?
N2 C10 C11 C12 161.8(4) . . . . ?
C9 C10 C11 C12 -15.1(8) . . . . ?
N3 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C12 C13 -169.5(4) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 N3 -2.1(4) . . . . ?
C12 C13 C14 C15 174.0(4) . . . . ?
N3 C14 C15 C16 15.4(6) . . . . ?
C13 C14 C15 C16 -160.4(4) . . . . ?
N3 C14 C15 C40 -159.5(3) . . . . ?
C13 C14 C15 C40 24.8(6) . . . . ?
C14 C15 C16 N4 10.3(6) . . . . ?
C40 C15 C16 N4 -174.8(3) . . . . ?
C14 C15 C16 C17 -164.7(4) . . . . ?
C40 C15 C16 C17 10.2(6) . . . . ?
C15 C16 C17 C18 176.3(4) . . . . ?
N4 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C2 C1 C19 N4 -8.1(5) . . . . ?
C20 C1 C19 N4 177.2(3) . . . . ?
C2 C1 C19 C18 164.8(3) . . . . ?
C20 C1 C19 C18 -10.0(5) . . . . ?
C17 C18 C19 N4 -0.4(4) . . . . ?
C17 C18 C19 C1 -174.3(3) . . . . ?
C19 C1 C20 C25 121.8(3) . . . . ?
C2 C1 C20 C25 -53.4(4) . . . . ?
C19 C1 C20 C21 -54.1(4) . . . . ?
C2 C1 C20 C21 130.7(3) . . . . ?
C25 C20 C21 C22 0.0(5) . . . . ?
C1 C20 C21 C22 176.2(3) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C24 C26 -176.1(3) . . . . ?
C21 C20 C25 O1 176.6(3) . . . . ?
C1 C20 C25 O1 0.4(5) . . . . ?
C21 C20 C25 C24 -0.7(5) . . . . ?
C1 C20 C25 C24 -177.0(3) . . . . ?
C23 C24 C25 O1 -176.7(3) . . . . ?
C26 C24 C25 O1 0.2(3) . . . . ?
C23 C24 C25 C20 0.9(5) . . . . ?
C26 C24 C25 C20 177.9(3) . . . . ?
C25 C24 C26 C31 -0.1(3) . . . . ?
C23 C24 C26 C31 176.1(4) . . . . ?
C25 C24 C26 C27 -179.4(4) . . . . ?
C23 C24 C26 C27 -3.1(7) . . . . ?
C31 C26 C27 C28 -1.6(5) . . . . ?
C24 C26 C27 C28 177.5(4) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C29 C30 C31 -1.9(5) . . . . ?
C28 C29 C30 C32 174.5(4) . . . . ?
C27 C26 C31 O1 179.3(3) . . . . ?
C24 C26 C31 O1 0.0(3) . . . . ?
C27 C26 C31 C30 0.4(5) . . . . ?
C24 C26 C31 C30 -179.0(3) . . . . ?
C29 C30 C31 O1 -177.5(3) . . . . ?
C32 C30 C31 O1 6.4(5) . . . . ?
C29 C30 C31 C26 1.3(5) . . . . ?
C32 C30 C31 C26 -174.8(3) . . . . ?
C29 C30 C32 O2 -4.5(6) . . . . ?
C31 C30 C32 O2 171.4(4) . . . . ?
C29 C30 C32 O3 178.2(3) . . . . ?
C31 C30 C32 O3 -5.9(6) . . . . ?
C5 C6 C34 C39 -61.8(5) . . . . ?
C7 C6 C34 C39 118.6(4) . . . . ?
C5 C6 C34 C35 118.0(4) . . . . ?
C7 C6 C34 C35 -61.6(4) . . . . ?
C39 C34 C35 F1 176.6(3) . . . . ?
C6 C34 C35 F1 -3.2(5) . . . . ?
C39 C34 C35 C36 -0.1(6) . . . . ?
C6 C34 C35 C36 -179.9(4) . . . . ?
F1 C35 C36 F2 1.9(6) . . . . ?
C34 C35 C36 F2 178.7(4) . . . . ?
F1 C35 C36 C37 -177.5(4) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
F2 C36 C37 F3 1.5(7) . . . . ?
C35 C36 C37 F3 -179.0(4) . . . . ?
F2 C36 C37 C38 -177.9(4) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
F3 C37 C38 F4 1.6(7) . . . . ?
C36 C37 C38 F4 -179.1(4) . . . . ?
F3 C37 C38 C39 179.0(4) . . . . ?
C36 C37 C38 C39 -1.6(7) . . . . ?
C35 C34 C39 F5 178.2(3) . . . . ?
C6 C34 C39 F5 -2.0(5) . . . . ?
C35 C34 C39 C38 0.1(6) . . . . ?
C6 C34 C39 C38 179.9(4) . . . . ?
F4 C38 C39 F5 0.1(6) . . . . ?
C37 C38 C39 F5 -177.4(4) . . . . ?
F4 C38 C39 C34 178.2(4) . . . . ?
C37 C38 C39 C34 0.7(6) . . . . ?
C16 C15 C40 C45 -108.9(4) . . . . ?
C14 C15 C40 C45 66.3(5) . . . . ?
C16 C15 C40 C41 71.9(5) . . . . ?
C14 C15 C40 C41 -112.9(4) . . . . ?
C45 C40 C41 F6 -178.4(4) . . . . ?
C15 C40 C41 F6 0.9(6) . . . . ?
C45 C40 C41 C42 1.2(6) . . . . ?
C15 C40 C41 C42 -179.6(4) . . . . ?
F6 C41 C42 F7 2.1(6) . . . . ?
C40 C41 C42 F7 -177.4(4) . . . . ?
F6 C41 C42 C43 179.4(4) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
F7 C42 C43 F8 -2.0(6) . . . . ?
C41 C42 C43 F8 -179.3(4) . . . . ?
F7 C42 C43 C44 176.7(4) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
F8 C43 C44 F9 -0.7(6) . . . . ?
C42 C43 C44 F9 -179.4(4) . . . . ?
F8 C43 C44 C45 179.0(4) . . . . ?
C42 C43 C44 C45 0.3(7) . . . . ?
C41 C40 C45 F10 179.8(4) . . . . ?
C15 C40 C45 F10 0.6(6) . . . . ?
C41 C40 C45 C44 -1.5(6) . . . . ?
C15 C40 C45 C44 179.2(4) . . . . ?
F9 C44 C45 F10 -0.9(7) . . . . ?
C43 C44 C45 F10 179.5(4) . . . . ?
F9 C44 C45 C40 -179.5(4) . . . . ?
C43 C44 C45 C40 0.8(7) . . . . ?
C64 C46 C47 N5 9.2(5) . . . . ?
C65 C46 C47 N5 -170.7(3) . . . . ?
C64 C46 C47 C48 -167.6(3) . . . . ?
C65 C46 C47 C48 12.5(5) . . . . ?
N5 C47 C48 C49 -1.5(4) . . . . ?
C46 C47 C48 C49 175.7(3) . . . . ?
C47 C48 C49 C50 2.1(4) . . . . ?
C48 C49 C50 N5 -1.9(4) . . . . ?
C48 C49 C50 C51 177.2(3) . . . . ?
N5 C50 C51 C52 -4.9(5) . . . . ?
C49 C50 C51 C52 176.3(3) . . . . ?
N5 C50 C51 C79 172.6(3) . . . . ?
C49 C50 C51 C79 -6.2(5) . . . . ?
C50 C51 C52 N6 -17.7(5) . . . . ?
C79 C51 C52 N6 164.7(3) . . . . ?
C50 C51 C52 C53 153.5(3) . . . . ?
C79 C51 C52 C53 -24.0(5) . . . . ?
N6 C52 C53 C54 2.1(4) . . . . ?
C51 C52 C53 C54 -169.9(3) . . . . ?
C52 C53 C54 C55 -1.2(4) . . . . ?
C53 C54 C55 N6 -0.3(4) . . . . ?
C53 C54 C55 C56 166.6(4) . . . . ?
N6 C55 C56 N7 8.1(4) . . . . ?
C54 C55 C56 N7 -157.9(4) . . . . ?
N6 C55 C56 C57 -175.0(4) . . . . ?
C54 C55 C56 C57 19.0(7) . . . . ?
N7 C56 C57 C58 1.1(4) . . . . ?
C55 C56 C57 C58 -176.1(4) . . . . ?
C56 C57 C58 C59 0.4(4) . . . . ?
C57 C58 C59 N7 -1.6(4) . . . . ?
C57 C58 C59 C60 174.2(4) . . . . ?
N7 C59 C60 C61 6.1(5) . . . . ?
C58 C59 C60 C61 -169.3(4) . . . . ?
N7 C59 C60 C85 -176.7(3) . . . . ?
C58 C59 C60 C85 7.9(6) . . . . ?
C59 C60 C61 N8 4.1(5) . . . . ?
C85 C60 C61 N8 -173.1(3) . . . . ?
C59 C60 C61 C62 -177.3(3) . . . . ?
C85 C60 C61 C62 5.5(5) . . . . ?
N8 C61 C62 C63 1.4(4) . . . . ?
C60 C61 C62 C63 -177.4(3) . . . . ?
C61 C62 C63 C64 -0.8(4) . . . . ?
C47 C46 C64 N8 -7.3(5) . . . . ?
C65 C46 C64 N8 172.6(3) . . . . ?
C47 C46 C64 C63 169.7(3) . . . . ?
C65 C46 C64 C63 -10.4(4) . . . . ?
C62 C63 C64 N8 0.0(4) . . . . ?
C62 C63 C64 C46 -177.5(3) . . . . ?
C47 C46 C65 C70 -81.3(4) . . . . ?
C64 C46 C65 C70 98.8(4) . . . . ?
C47 C46 C65 C66 108.2(3) . . . . ?
C64 C46 C65 C66 -71.6(4) . . . . ?
C70 C65 C66 C67 -1.2(5) . . . . ?
C46 C65 C66 C67 170.0(3) . . . . ?
C65 C66 C67 C68 -2.5(5) . . . . ?
C66 C67 C68 C69 2.6(5) . . . . ?
C67 C68 C69 C70 1.1(5) . . . . ?
C67 C68 C69 C71 -175.4(4) . . . . ?
C66 C65 C70 O4 179.5(3) . . . . ?
C46 C65 C70 O4 8.6(5) . . . . ?
C66 C65 C70 C69 5.0(5) . . . . ?
C46 C65 C70 C69 -165.9(3) . . . . ?
C68 C69 C70 C65 -5.1(5) . . . . ?
C71 C69 C70 C65 172.3(3) . . . . ?
C68 C69 C70 O4 179.8(3) . . . . ?
C71 C69 C70 O4 -2.8(4) . . . . ?
C68 C69 C71 C76 179.5(4) . . . . ?
C70 C69 C71 C76 2.7(4) . . . . ?
C68 C69 C71 C72 4.6(7) . . . . ?
C70 C69 C71 C72 -172.2(4) . . . . ?
C76 C71 C72 C73 0.5(6) . . . . ?
C69 C71 C72 C73 174.9(4) . . . . ?
C71 C72 C73 C74 2.1(6) . . . . ?
C72 C73 C74 C75 -2.4(6) . . . . ?
C73 C74 C75 C76 0.0(6) . . . . ?
C73 C74 C75 C77 178.7(4) . . . . ?
C72 C71 C76 O4 174.0(3) . . . . ?
C69 C71 C76 O4 -1.8(4) . . . . ?
C72 C71 C76 C75 -3.0(6) . . . . ?
C69 C71 C76 C75 -178.7(3) . . . . ?
C74 C75 C76 O4 -173.9(3) . . . . ?
C77 C75 C76 O4 7.6(6) . . . . ?
C74 C75 C76 C71 2.6(5) . . . . ?
C77 C75 C76 C71 -175.9(4) . . . . ?
C76 C75 C77 O5 -169.0(4) . . . . ?
C74 C75 C77 O5 12.5(6) . . . . ?
C76 C75 C77 O6 9.8(6) . . . . ?
C74 C75 C77 O6 -168.7(4) . . . . ?
C50 C51 C79 C80 -50.4(5) . . . . ?
C52 C51 C79 C80 127.2(4) . . . . ?
C50 C51 C79 C84 129.9(4) . . . . ?
C52 C51 C79 C84 -52.4(5) . . . . ?
C84 C79 C80 F11 175.7(3) . . . . ?
C51 C79 C80 F11 -3.9(5) . . . . ?
C84 C79 C80 C81 -2.2(5) . . . . ?
C51 C79 C80 C81 178.2(3) . . . . ?
F11 C80 C81 C82 -177.1(4) . . . . ?
C79 C80 C81 C82 0.9(6) . . . . ?
F11 C80 C81 F12 3.6(5) . . . . ?
C79 C80 C81 F12 -178.4(3) . . . . ?
F12 C81 C82 F13 -0.4(7) . . . . ?
C80 C81 C82 F13 -179.7(4) . . . . ?
F12 C81 C82 C83 -178.9(4) . . . . ?
C80 C81 C82 C83 1.8(7) . . . . ?
F13 C82 C83 F14 0.4(8) . . . . ?
C81 C82 C83 F14 179.0(5) . . . . ?
F13 C82 C83 C84 178.4(4) . . . . ?
C81 C82 C83 C84 -3.0(8) . . . . ?
F14 C83 C84 F15 -0.1(7) . . . . ?
C82 C83 C84 F15 -178.1(4) . . . . ?
F14 C83 C84 C79 179.7(4) . . . . ?
C82 C83 C84 C79 1.7(7) . . . . ?
C80 C79 C84 F15 -179.4(3) . . . . ?
C51 C79 C84 F15 0.3(6) . . . . ?
C80 C79 C84 C83 0.9(6) . . . . ?
C51 C79 C84 C83 -179.5(4) . . . . ?
C59 C60 C85 C86 -67.1(4) . . . . ?
C61 C60 C85 C86 110.2(4) . . . . ?
C59 C60 C85 C90 113.8(4) . . . . ?
C61 C60 C85 C90 -68.9(4) . . . . ?
C90 C85 C86 F16 -179.8(3) . . . . ?
C60 C85 C86 F16 1.0(5) . . . . ?
C90 C85 C86 C87 1.6(5) . . . . ?
C60 C85 C86 C87 -177.6(3) . . . . ?
F16 C86 C87 F17 1.4(5) . . . . ?
C85 C86 C87 F17 -180.0(3) . . . . ?
F16 C86 C87 C88 179.7(3) . . . . ?
C85 C86 C87 C88 -1.7(6) . . . . ?
F17 C87 C88 F18 0.4(6) . . . . ?
C86 C87 C88 F18 -177.9(3) . . . . ?
F17 C87 C88 C89 179.5(4) . . . . ?
C86 C87 C88 C89 1.2(6) . . . . ?
F18 C88 C89 F19 -1.4(6) . . . . ?
C87 C88 C89 F19 179.5(4) . . . . ?
F18 C88 C89 C90 178.3(3) . . . . ?
C87 C88 C89 C90 -0.8(6) . . . . ?
F19 C89 C90 F20 0.7(6) . . . . ?
C88 C89 C90 F20 -179.0(3) . . . . ?
F19 C89 C90 C85 -179.5(3) . . . . ?
C88 C89 C90 C85 0.8(6) . . . . ?
C86 C85 C90 F20 178.6(3) . . . . ?
C60 C85 C90 F20 -2.2(5) . . . . ?
C86 C85 C90 C89 -1.2(5) . . . . ?
C60 C85 C90 C89 178.0(3) . . . . ?
C1 C2 N1 C5 -173.0(3) . . . . ?
C3 C2 N1 C5 2.0(3) . . . . ?
C6 C5 N1 C2 178.1(3) . . . . ?
C4 C5 N1 C2 -1.2(3) . . . . ?
C11 C10 N2 C7 -176.4(3) . . . . ?
C9 C10 N2 C7 1.3(4) . . . . ?
C6 C7 N2 C10 172.3(3) . . . . ?
C8 C7 N2 C10 -2.1(4) . . . . ?
C10 C11 N3 C14 170.8(3) . . . . ?
C12 C11 N3 C14 -1.8(4) . . . . ?
C13 C14 N3 C11 2.5(4) . . . . ?
C15 C14 N3 C11 -174.4(3) . . . . ?
C1 C19 N4 C16 174.9(3) . . . . ?
C18 C19 N4 C16 0.8(4) . . . . ?
C15 C16 N4 C19 -176.9(3) . . . . ?
C17 C16 N4 C19 -0.8(4) . . . . ?
C46 C47 N5 C50 -177.1(3) . . . . ?
C48 C47 N5 C50 0.3(3) . . . . ?
C51 C50 N5 C47 -178.2(3) . . . . ?
C49 C50 N5 C47 0.9(3) . . . . ?
C53 C52 N6 C55 -2.3(3) . . . . ?
C51 C52 N6 C55 171.0(3) . . . . ?
C56 C55 N6 C52 -168.4(3) . . . . ?
C54 C55 N6 C52 1.6(3) . . . . ?
C55 C56 N7 C59 175.7(3) . . . . ?
C57 C56 N7 C59 -2.2(4) . . . . ?
C60 C59 N7 C56 -174.4(3) . . . . ?
C58 C59 N7 C56 2.4(4) . . . . ?
C46 C64 N8 C61 178.2(3) . . . . ?
C63 C64 N8 C61 0.9(3) . . . . ?
C60 C61 N8 C64 177.4(3) . . . . ?
C62 C61 N8 C64 -1.4(3) . . . . ?
C26 C31 O1 C25 0.2(3) . . . . ?
C30 C31 O1 C25 179.1(3) . . . . ?
C20 C25 O1 C31 -177.9(3) . . . . ?
C24 C25 O1 C31 -0.2(3) . . . . ?
O2 C32 O3 C33 -0.7(7) . . . . ?
C30 C32 O3 C33 176.5(4) . . . . ?
C71 C76 O4 C70 0.1(4) . . . . ?
C75 C76 O4 C70 176.9(3) . . . . ?
C65 C70 O4 C76 -173.3(3) . . . . ?
C69 C70 O4 C76 1.8(3) . . . . ?
O5 C77 O6 C78 -2.0(7) . . . . ?
C75 C77 O6 C78 179.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_hyz_hangman_2s
_database_code_depnum_ccdc_archive 'CCDC 1526195'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H41 F10 N4 O4 P'
_chemical_formula_weight         1018.87

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.065(2)
_cell_length_b                   29.201(6)
_cell_length_c                   32.249(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9478(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    27084
_cell_measurement_theta_min      1.4427
_cell_measurement_theta_max      27.4824

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4192
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9400
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25282
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         23.26
_reflns_number_total             6793
_reflns_number_gt                5922
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1235P)²+28.0990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6793
_refine_ls_number_parameters     653
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2225
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1456(5) 0.12562(16) 0.08812(14) 0.0334(11) Uani 1 1 d . . .
C2 C 0.1424(4) 0.07877(16) 0.07878(14) 0.0336(11) Uani 1 1 d . . .
C3 C 0.0934(5) 0.04303(15) 0.10359(14) 0.0331(11) Uani 1 1 d . . .
C4 C 0.1162(5) -0.00469(16) 0.09950(16) 0.0412(12) Uani 1 1 d . . .
H4 H 0.1639 -0.0189 0.0775 0.049 Uiso 1 1 calc R . .
C5 C 0.0590(5) -0.02698(17) 0.13204(17) 0.0424(12) Uani 1 1 d . . .
H5 H 0.0612 -0.0591 0.1367 0.051 Uiso 1 1 calc R . .
C6 C -0.0047(5) 0.00595(16) 0.15792(16) 0.0387(12) Uani 1 1 d . . .
C7 C -0.0746(5) -0.00098(16) 0.19475(15) 0.0384(12) Uani 1 1 d . . .
C8 C -0.1116(5) 0.03482(17) 0.22153(15) 0.0408(12) Uani 1 1 d . . .
C9 C -0.2058(7) 0.0405(2) 0.2539(2) 0.0655(18) Uani 1 1 d . . .
H9 H -0.2584 0.0169 0.2657 0.079 Uiso 1 1 calc R . .
C10 C -0.2082(7) 0.0862(2) 0.2654(2) 0.0672(19) Uani 1 1 d . . .
H10 H -0.2621 0.0993 0.2865 0.081 Uiso 1 1 calc R . .
C11 C -0.1170(6) 0.10946(18) 0.24042(16) 0.0475(13) Uani 1 1 d . . .
C12 C -0.0800(6) 0.15534(17) 0.23101(16) 0.0445(13) Uani 1 1 d . . .
C13 C -0.1168(7) 0.19925(19) 0.2468(2) 0.0617(17) Uani 1 1 d . . .
H13 H -0.1729 0.2052 0.2699 0.074 Uiso 1 1 calc R . .
C14 C -0.0562(6) 0.23090(19) 0.22237(18) 0.0564(16) Uani 1 1 d . . .
H14 H -0.0614 0.2632 0.2253 0.068 Uiso 1 1 calc R . .
C15 C 0.0167(5) 0.20628(16) 0.19150(16) 0.0412(12) Uani 1 1 d . . .
C16 C 0.0819(5) 0.22187(16) 0.15541(16) 0.0399(12) Uani 1 1 d . . .
C17 C 0.1232(5) 0.19260(16) 0.12341(15) 0.0379(11) Uani 1 1 d . . .
C18 C 0.1849(5) 0.20211(17) 0.08502(17) 0.0461(13) Uani 1 1 d . . .
H18 H 0.2128 0.2314 0.0756 0.055 Uiso 1 1 calc R . .
C19 C 0.1975(5) 0.16188(17) 0.06372(16) 0.0433(12) Uani 1 1 d . . .
H19 H 0.2350 0.1587 0.0368 0.052 Uiso 1 1 calc R . .
C20 C 0.2039(5) 0.06468(15) 0.03847(15) 0.0339(11) Uani 1 1 d . . .
C21 C 0.1319(5) 0.04577(16) 0.00554(15) 0.0396(12) Uani 1 1 d . . .
H21 H 0.0393 0.0405 0.0088 0.048 Uiso 1 1 calc R . .
C22 C 0.1921(5) 0.03447(17) -0.03183(16) 0.0435(12) Uani 1 1 d . . .
H22 H 0.1395 0.0217 -0.0534 0.052 Uiso 1 1 calc R . .
C23 C 0.3257(5) 0.04116(17) -0.03856(15) 0.0413(12) Uani 1 1 d . . .
H23 H 0.3651 0.0338 -0.0645 0.050 Uiso 1 1 calc R . .
C24 C 0.4015(5) 0.05907(15) -0.00616(14) 0.0320(10) Uani 1 1 d . . .
C25 C 0.3386(5) 0.06964(15) 0.03109(14) 0.0320(10) Uani 1 1 d . . .
C26 C 0.5495(4) 0.08499(15) 0.04117(14) 0.0323(11) Uani 1 1 d . . .
C27 C 0.5403(4) 0.07020(15) 0.00058(14) 0.0333(11) Uani 1 1 d . . .
C28 C 0.6550(5) 0.06910(17) -0.02388(16) 0.0427(12) Uani 1 1 d . . .
H28 H 0.6516 0.0592 -0.0519 0.051 Uiso 1 1 calc R . .
C29 C 0.7738(5) 0.08292(18) -0.00608(17) 0.0467(13) Uani 1 1 d . . .
H29 H 0.8523 0.0831 -0.0224 0.056 Uiso 1 1 calc R . .
C30 C 0.7806(5) 0.09643(18) 0.03503(17) 0.0459(13) Uani 1 1 d . . .
H30 H 0.8643 0.1048 0.0464 0.055 Uiso 1 1 calc R . .
C31 C 0.6680(5) 0.09809(17) 0.06024(16) 0.0385(12) Uani 1 1 d . . .
C32 C 0.6217(16) 0.1865(4) 0.1554(3) 0.178(7) Uani 1 1 d D . .
H32A H 0.5595 0.1723 0.1754 0.213 Uiso 1 1 calc R . .
H32B H 0.7125 0.1839 0.1670 0.213 Uiso 1 1 calc R . .
C33 C 0.5904(15) 0.2317(4) 0.1511(4) 0.171(6) Uani 1 1 d D . .
H33A H 0.6495 0.2457 0.1305 0.256 Uiso 1 1 calc R . .
H33B H 0.6013 0.2472 0.1778 0.256 Uiso 1 1 calc R . .
H33C H 0.4981 0.2345 0.1418 0.256 Uiso 1 1 calc R . .
C34 C 0.5679(17) 0.0484(4) 0.1552(4) 0.183(7) Uani 1 1 d . . .
H34A H 0.5567 0.0543 0.1852 0.220 Uiso 1 1 calc R . .
H34B H 0.6547 0.0328 0.1520 0.220 Uiso 1 1 calc R . .
C35 C 0.4663(9) 0.0144(3) 0.1440(2) 0.090(2) Uani 1 1 d . . .
H35A H 0.3790 0.0252 0.1533 0.135 Uiso 1 1 calc R . .
H35B H 0.4868 -0.0148 0.1575 0.135 Uiso 1 1 calc R . .
H35C H 0.4654 0.0103 0.1139 0.135 Uiso 1 1 calc R . .
C36 C -0.1047(5) -0.04949(17) 0.20610(16) 0.0422(12) Uani 1 1 d . . .
C37 C -0.0417(6) -0.07083(18) 0.23914(16) 0.0471(13) Uani 1 1 d . . .
C38 C -0.0601(6) -0.1162(2) 0.24806(18) 0.0550(15) Uani 1 1 d . . .
C39 C -0.1417(6) -0.14265(18) 0.22411(18) 0.0541(15) Uani 1 1 d . . .
C40 C -0.2054(6) -0.12314(18) 0.19107(17) 0.0521(15) Uani 1 1 d . . .
C41 C -0.1877(6) -0.07714(18) 0.18235(17) 0.0474(13) Uani 1 1 d . . .
C42 C 0.1031(5) 0.27204(16) 0.14869(15) 0.0393(12) Uani 1 1 d . . .
C43 C 0.0188(5) 0.29812(17) 0.12452(17) 0.0453(13) Uani 1 1 d . . .
C44 C 0.0388(6) 0.34449(18) 0.11765(17) 0.0483(14) Uani 1 1 d . . .
C45 C 0.1451(6) 0.36549(17) 0.13476(17) 0.0501(14) Uani 1 1 d . . .
C46 C 0.2311(6) 0.34129(18) 0.15950(17) 0.0517(14) Uani 1 1 d . . .
C47 C 0.2089(6) 0.29519(17) 0.16594(17) 0.0465(13) Uani 1 1 d . . .
C1S C 0.0281(13) 0.3055(3) 1.0094(3) 0.121(4) Uani 1 1 d D . .
H1S1 H -0.0590 0.3190 1.0152 0.181 Uiso 1 1 calc R . .
H1S2 H 0.0881 0.3292 0.9988 0.181 Uiso 1 1 calc R . .
H1S3 H 0.0649 0.2924 1.0349 0.181 Uiso 1 1 calc R . .
C2S C 0.015(2) 0.2720(4) 0.9806(5) 0.256(12) Uani 1 1 d D . .
H2S1 H -0.0162 0.2878 0.9552 0.307 Uiso 1 1 calc R . .
H2S2 H 0.1063 0.2616 0.9746 0.307 Uiso 1 1 calc R . .
C3S C -0.0576(18) 0.2335(4) 0.9823(5) 0.219(10) Uani 1 1 d D . .
H3S1 H -0.1497 0.2437 0.9880 0.263 Uiso 1 1 calc R . .
H3S2 H -0.0276 0.2176 1.0078 0.263 Uiso 1 1 calc R . .
C4S C -0.0702(12) 0.1959(4) 0.9494(4) 0.131(4) Uani 1 1 d . . .
H4S1 H -0.0879 0.2101 0.9221 0.157 Uiso 1 1 calc R . .
H4S2 H -0.1464 0.1758 0.9563 0.157 Uiso 1 1 calc R . .
C5S C 0.060(2) 0.1664(6) 0.9469(6) 0.241(12) Uani 1 1 d D . .
H5S1 H 0.1405 0.1855 0.9436 0.289 Uiso 1 1 calc R . .
H5S2 H 0.0703 0.1459 0.9711 0.289 Uiso 1 1 calc R . .
C6S C 0.0300(19) 0.1429(5) 0.9116(4) 0.195(7) Uani 1 1 d D . .
H6S1 H -0.0473 0.1232 0.9166 0.292 Uiso 1 1 calc R . .
H6S2 H 0.1061 0.1239 0.9035 0.292 Uiso 1 1 calc R . .
H6S3 H 0.0096 0.1646 0.8893 0.292 Uiso 1 1 calc R . .
F1 F 0.0443(4) -0.04687(11) 0.26270(10) 0.0652(10) Uani 1 1 d . . .
F2 F 0.0076(4) -0.13578(13) 0.27975(11) 0.0793(12) Uani 1 1 d . . .
F3 F -0.1592(4) -0.18690(11) 0.23285(12) 0.0773(11) Uani 1 1 d . . .
F4 F -0.2843(4) -0.14886(12) 0.16698(11) 0.0691(10) Uani 1 1 d . . .
F5 F -0.2517(4) -0.05963(11) 0.14980(11) 0.0636(9) Uani 1 1 d . . .
F6 F 0.2970(4) 0.27300(11) 0.18972(12) 0.0675(10) Uani 1 1 d . . .
F7 F 0.3335(4) 0.36310(12) 0.17777(13) 0.0788(12) Uani 1 1 d . . .
F8 F 0.1652(4) 0.41072(10) 0.12921(11) 0.0699(10) Uani 1 1 d . . .
F9 F -0.0459(4) 0.36847(12) 0.09380(12) 0.0715(10) Uani 1 1 d . . .
F10 F -0.0885(3) 0.27832(11) 0.10734(12) 0.0664(10) Uani 1 1 d . . .
N1 N 0.1033(4) 0.14574(13) 0.12422(12) 0.0369(9) Uani 1 1 d . . .
H1 H 0.0681 0.1308 0.1452 0.044 Uiso 1 1 calc R . .
N2 N 0.0187(4) 0.04892(13) 0.13988(12) 0.0359(9) Uani 1 1 d . . .
N3 N -0.0604(4) 0.07743(13) 0.21558(13) 0.0417(10) Uani 1 1 d . . .
H3 H 0.0027 0.0836 0.1975 0.050 Uiso 1 1 calc R . .
N4 N 0.0028(4) 0.16087(13) 0.19872(13) 0.0427(10) Uani 1 1 d . . .
H4A H 0.0414 0.1387 0.1847 0.051 Uiso 1 1 calc R . .
O1 O 0.8187(4) 0.11156(15) 0.12829(13) 0.0608(11) Uani 1 1 d . . .
O2 O 0.6156(6) 0.16131(19) 0.11598(15) 0.0975(19) Uani 1 1 d . . .
O3 O 0.5801(7) 0.0859(3) 0.13870(15) 0.123(3) Uani 1 1 d . . .
O4 O 0.4278(3) 0.08557(11) 0.06047(9) 0.0349(8) Uani 1 1 d . . .
P1 P 0.68188(14) 0.11340(5) 0.11366(4) 0.0471(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
C1 N1 1.372(6) . ?
C1 C2 1.401(6) . ?
C1 C19 1.419(7) . ?
C2 C3 1.405(7) . ?
C2 C20 1.497(7) . ?
C3 N2 1.402(6) . ?
C3 C4 1.418(7) . ?
C4 C5 1.363(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.426(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(7) . ?
C6 N2 1.403(6) . ?
C7 C8 1.406(7) . ?
C7 C36 1.494(7) . ?
C8 N3 1.361(6) . ?
C8 C9 1.420(8) . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(8) . ?
C10 H10 0.9500 . ?
C11 N3 1.357(6) . ?
C11 C12 1.423(7) . ?
C12 N4 1.344(7) . ?
C12 C13 1.428(7) . ?
C13 C14 1.358(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.431(7) . ?
C14 H14 0.9500 . ?
C15 N4 1.354(6) . ?
C15 C16 1.411(7) . ?
C16 C17 1.403(7) . ?
C16 C42 1.496(7) . ?
C17 N1 1.383(6) . ?
C17 C18 1.412(7) . ?
C18 C19 1.367(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.384(7) . ?
C20 C21 1.399(7) . ?
C21 C22 1.389(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 C27 1.451(7) . ?
C25 O4 1.386(5) . ?
C26 O4 1.374(5) . ?
C26 C27 1.381(7) . ?
C26 C31 1.396(7) . ?
C27 C28 1.399(7) . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(7) . ?
C30 H30 0.9500 . ?
C31 P1 1.785(5) . ?
C32 C33 1.362(13) . ?
C32 O2 1.470(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O3 1.222(11) . ?
C34 C35 1.469(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.388(8) . ?
C36 C41 1.392(7) . ?
C37 F1 1.347(6) . ?
C37 C38 1.368(8) . ?
C38 F2 1.355(7) . ?
C38 C39 1.367(8) . ?
C39 F3 1.334(6) . ?
C39 C40 1.368(8) . ?
C40 F4 1.341(6) . ?
C40 C41 1.384(8) . ?
C41 F5 1.333(6) . ?
C42 C47 1.379(7) . ?
C42 C43 1.381(7) . ?
C43 F10 1.345(6) . ?
C43 C44 1.387(7) . ?
C44 F9 1.345(6) . ?
C44 C45 1.351(8) . ?
C45 F8 1.348(6) . ?
C45 C46 1.373(8) . ?
C46 F7 1.346(6) . ?
C46 C47 1.380(7) . ?
C47 F6 1.339(6) . ?
C1S C2S 1.357(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.339(15) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.532(18) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.57(2) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.364(14) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
N1 H1 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
O1 P1 1.456(4) . ?
O2 P1 1.552(5) . ?
O3 P1 1.532(5) . ?

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
N1 C1 C2 126.4(4) . . ?
N1 C1 C19 105.4(4) . . ?
C2 C1 C19 128.2(4) . . ?
C1 C2 C3 127.7(4) . . ?
C1 C2 C20 116.5(4) . . ?
C3 C2 C20 115.8(4) . . ?
N2 C3 C2 125.0(4) . . ?
N2 C3 C4 106.6(4) . . ?
C2 C3 C4 128.3(4) . . ?
C5 C4 C3 109.2(4) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 H4 125.4 . . ?
C4 C5 C6 108.6(4) . . ?
C4 C5 H5 125.7 . . ?
C6 C5 H5 125.7 . . ?
C7 C6 N2 124.6(4) . . ?
C7 C6 C5 128.9(4) . . ?
N2 C6 C5 106.6(4) . . ?
C6 C7 C8 123.3(4) . . ?
C6 C7 C36 116.6(4) . . ?
C8 C7 C36 120.0(4) . . ?
N3 C8 C7 119.5(4) . . ?
N3 C8 C9 104.4(4) . . ?
C7 C8 C9 135.7(5) . . ?
C10 C9 C8 108.8(5) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
C9 C10 C11 107.6(5) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 H10 126.2 . . ?
N3 C11 C10 106.3(5) . . ?
N3 C11 C12 114.4(5) . . ?
C10 C11 C12 138.8(5) . . ?
N4 C12 C11 116.2(4) . . ?
N4 C12 C13 109.2(5) . . ?
C11 C12 C13 134.5(5) . . ?
C14 C13 C12 106.7(5) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
C13 C14 C15 107.0(5) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
N4 C15 C16 120.4(4) . . ?
N4 C15 C14 108.6(5) . . ?
C16 C15 C14 130.6(5) . . ?
C17 C16 C15 123.2(4) . . ?
C17 C16 C42 116.6(4) . . ?
C15 C16 C42 120.1(4) . . ?
N1 C17 C16 123.1(4) . . ?
N1 C17 C18 106.0(4) . . ?
C16 C17 C18 130.9(4) . . ?
C19 C18 C17 108.2(4) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C18 C19 C1 109.2(4) . . ?
C18 C19 H19 125.4 . . ?
C1 C19 H19 125.4 . . ?
C25 C20 C21 114.7(4) . . ?
C25 C20 C2 121.7(4) . . ?
C21 C20 C2 123.6(4) . . ?
C22 C21 C20 121.7(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 118.0(5) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C27 105.0(4) . . ?
C23 C24 C27 136.3(4) . . ?
C20 C25 O4 123.5(4) . . ?
C20 C25 C24 124.8(4) . . ?
O4 C25 C24 111.7(4) . . ?
O4 C26 C27 112.0(4) . . ?
O4 C26 C31 124.0(4) . . ?
C27 C26 C31 124.0(4) . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 C24 106.0(4) . . ?
C28 C27 C24 134.9(5) . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C30 C29 C28 121.5(5) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 121.8(5) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C26 115.3(5) . . ?
C30 C31 P1 120.5(4) . . ?
C26 C31 P1 124.1(4) . . ?
C33 C32 O2 112.7(9) . . ?
C33 C32 H32A 109.0 . . ?
O2 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
O2 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
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 . . ?
O3 C34 C35 124.6(11) . . ?
O3 C34 H34A 106.2 . . ?
C35 C34 H34A 106.2 . . ?
O3 C34 H34B 106.2 . . ?
C35 C34 H34B 106.2 . . ?
H34A C34 H34B 106.4 . . ?
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 . . ?
C37 C36 C41 115.9(5) . . ?
C37 C36 C7 121.4(5) . . ?
C41 C36 C7 122.5(5) . . ?
F1 C37 C38 118.1(5) . . ?
F1 C37 C36 119.5(4) . . ?
C38 C37 C36 122.3(5) . . ?
F2 C38 C39 119.4(5) . . ?
F2 C38 C37 119.9(5) . . ?
C39 C38 C37 120.6(5) . . ?
F3 C39 C38 120.5(5) . . ?
F3 C39 C40 120.4(5) . . ?
C38 C39 C40 119.1(5) . . ?
F4 C40 C39 119.7(5) . . ?
F4 C40 C41 120.2(5) . . ?
C39 C40 C41 120.1(5) . . ?
F5 C41 C40 118.0(5) . . ?
F5 C41 C36 120.0(5) . . ?
C40 C41 C36 121.9(5) . . ?
C47 C42 C43 115.6(4) . . ?
C47 C42 C16 122.1(5) . . ?
C43 C42 C16 122.3(5) . . ?
F10 C43 C42 119.3(4) . . ?
F10 C43 C44 118.1(5) . . ?
C42 C43 C44 122.7(5) . . ?
F9 C44 C45 119.9(5) . . ?
F9 C44 C43 120.5(5) . . ?
C45 C44 C43 119.5(5) . . ?
F8 C45 C44 120.6(5) . . ?
F8 C45 C46 119.1(5) . . ?
C44 C45 C46 120.2(5) . . ?
F7 C46 C45 119.5(5) . . ?
F7 C46 C47 121.3(5) . . ?
C45 C46 C47 119.1(5) . . ?
F6 C47 C42 120.3(4) . . ?
F6 C47 C46 116.8(5) . . ?
C42 C47 C46 122.9(5) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 129.0(19) . . ?
C3S C2S H2S1 105.0 . . ?
C1S C2S H2S1 105.0 . . ?
C3S C2S H2S2 105.0 . . ?
C1S C2S H2S2 105.0 . . ?
H2S1 C2S H2S2 105.9 . . ?
C2S C3S C4S 128.0(17) . . ?
C2S C3S H3S1 105.3 . . ?
C4S C3S H3S1 105.3 . . ?
C2S C3S H3S2 105.3 . . ?
C4S C3S H3S2 105.3 . . ?
H3S1 C3S H3S2 106.0 . . ?
C3S C4S C5S 111.1(12) . . ?
C3S C4S H4S1 109.4 . . ?
C5S C4S H4S1 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
C5S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 108.0 . . ?
C6S C5S C4S 97.8(14) . . ?
C6S C5S H5S1 112.2 . . ?
C4S C5S H5S1 112.2 . . ?
C6S C5S H5S2 112.2 . . ?
C4S C5S H5S2 112.2 . . ?
H5S1 C5S H5S2 109.8 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C1 N1 C17 111.3(4) . . ?
C1 N1 H1 124.4 . . ?
C17 N1 H1 124.4 . . ?
C3 N2 C6 109.1(4) . . ?
C11 N3 C8 112.8(4) . . ?
C11 N3 H3 123.6 . . ?
C8 N3 H3 123.6 . . ?
C12 N4 C15 108.4(4) . . ?
C12 N4 H4A 125.8 . . ?
C15 N4 H4A 125.8 . . ?
C32 O2 P1 118.3(5) . . ?
C34 O3 P1 140.0(12) . . ?
C26 O4 C25 105.3(3) . . ?
O1 P1 O3 116.2(3) . . ?
O1 P1 O2 115.1(3) . . ?
O3 P1 O2 99.2(4) . . ?
O1 P1 C31 112.2(2) . . ?
O3 P1 C31 109.0(3) . . ?
O2 P1 C31 103.8(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
N1 C1 C2 C3 1.5(8) . . . . ?
C19 C1 C2 C3 178.5(5) . . . . ?
N1 C1 C2 C20 -175.5(4) . . . . ?
C19 C1 C2 C20 1.4(7) . . . . ?
C1 C2 C3 N2 10.9(8) . . . . ?
C20 C2 C3 N2 -172.1(4) . . . . ?
C1 C2 C3 C4 -163.9(5) . . . . ?
C20 C2 C3 C4 13.2(7) . . . . ?
N2 C3 C4 C5 -0.5(6) . . . . ?
C2 C3 C4 C5 175.0(5) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C7 -179.3(5) . . . . ?
C4 C5 C6 N2 -1.0(6) . . . . ?
N2 C6 C7 C8 -10.4(8) . . . . ?
C5 C6 C7 C8 167.6(5) . . . . ?
N2 C6 C7 C36 172.2(5) . . . . ?
C5 C6 C7 C36 -9.8(8) . . . . ?
C6 C7 C8 N3 -11.0(8) . . . . ?
C36 C7 C8 N3 166.3(5) . . . . ?
C6 C7 C8 C9 161.2(7) . . . . ?
C36 C7 C8 C9 -21.5(10) . . . . ?
N3 C8 C9 C10 0.9(7) . . . . ?
C7 C8 C9 C10 -172.1(7) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C9 C10 C11 N3 -1.5(8) . . . . ?
C9 C10 C11 C12 169.6(7) . . . . ?
N3 C11 C12 N4 1.3(8) . . . . ?
C10 C11 C12 N4 -169.3(7) . . . . ?
N3 C11 C12 C13 176.8(6) . . . . ?
C10 C11 C12 C13 6.2(13) . . . . ?
N4 C12 C13 C14 1.4(7) . . . . ?
C11 C12 C13 C14 -174.3(7) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 N4 -2.2(7) . . . . ?
C13 C14 C15 C16 170.2(6) . . . . ?
N4 C15 C16 C17 6.6(8) . . . . ?
C14 C15 C16 C17 -165.0(6) . . . . ?
N4 C15 C16 C42 -176.9(5) . . . . ?
C14 C15 C16 C42 11.5(9) . . . . ?
C15 C16 C17 N1 0.3(8) . . . . ?
C42 C16 C17 N1 -176.3(5) . . . . ?
C15 C16 C17 C18 177.6(5) . . . . ?
C42 C16 C17 C18 1.0(8) . . . . ?
N1 C17 C18 C19 1.4(6) . . . . ?
C16 C17 C18 C19 -176.3(5) . . . . ?
C17 C18 C19 C1 -0.7(6) . . . . ?
N1 C1 C19 C18 -0.4(6) . . . . ?
C2 C1 C19 C18 -177.8(5) . . . . ?
C1 C2 C20 C25 65.0(6) . . . . ?
C3 C2 C20 C25 -112.3(5) . . . . ?
C1 C2 C20 C21 -114.9(5) . . . . ?
C3 C2 C20 C21 67.7(6) . . . . ?
C25 C20 C21 C22 -2.0(7) . . . . ?
C2 C20 C21 C22 178.0(5) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C22 C23 C24 C27 178.2(5) . . . . ?
C21 C20 C25 O4 -176.7(4) . . . . ?
C2 C20 C25 O4 3.3(7) . . . . ?
C21 C20 C25 C24 2.7(7) . . . . ?
C2 C20 C25 C24 -177.2(4) . . . . ?
C23 C24 C25 C20 -1.5(7) . . . . ?
C27 C24 C25 C20 179.4(4) . . . . ?
C23 C24 C25 O4 178.0(4) . . . . ?
C27 C24 C25 O4 -1.1(5) . . . . ?
O4 C26 C27 C28 177.9(4) . . . . ?
C31 C26 C27 C28 -1.7(7) . . . . ?
O4 C26 C27 C24 -1.9(5) . . . . ?
C31 C26 C27 C24 178.5(4) . . . . ?
C25 C24 C27 C26 1.8(5) . . . . ?
C23 C24 C27 C26 -177.1(5) . . . . ?
C25 C24 C27 C28 -177.9(5) . . . . ?
C23 C24 C27 C28 3.2(10) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C24 C27 C28 C29 179.8(5) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
C28 C29 C30 C31 -1.9(8) . . . . ?
C29 C30 C31 C26 0.4(7) . . . . ?
C29 C30 C31 P1 177.4(4) . . . . ?
O4 C26 C31 C30 -178.1(4) . . . . ?
C27 C26 C31 C30 1.4(7) . . . . ?
O4 C26 C31 P1 5.0(7) . . . . ?
C27 C26 C31 P1 -175.5(4) . . . . ?
C6 C7 C36 C37 109.5(6) . . . . ?
C8 C7 C36 C37 -67.9(7) . . . . ?
C6 C7 C36 C41 -64.7(7) . . . . ?
C8 C7 C36 C41 117.8(6) . . . . ?
C41 C36 C37 F1 177.5(5) . . . . ?
C7 C36 C37 F1 2.9(8) . . . . ?
C41 C36 C37 C38 -0.3(8) . . . . ?
C7 C36 C37 C38 -174.8(5) . . . . ?
F1 C37 C38 F2 -0.2(8) . . . . ?
C36 C37 C38 F2 177.6(5) . . . . ?
F1 C37 C38 C39 -177.2(5) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
F2 C38 C39 F3 2.8(9) . . . . ?
C37 C38 C39 F3 179.8(5) . . . . ?
F2 C38 C39 C40 -177.2(5) . . . . ?
C37 C38 C39 C40 -0.2(9) . . . . ?
F3 C39 C40 F4 -1.0(9) . . . . ?
C38 C39 C40 F4 179.0(5) . . . . ?
F3 C39 C40 C41 179.5(5) . . . . ?
C38 C39 C40 C41 -0.4(9) . . . . ?
F4 C40 C41 F5 0.5(8) . . . . ?
C39 C40 C41 F5 179.9(5) . . . . ?
F4 C40 C41 C36 -178.7(5) . . . . ?
C39 C40 C41 C36 0.8(9) . . . . ?
C37 C36 C41 F5 -179.6(5) . . . . ?
C7 C36 C41 F5 -5.1(8) . . . . ?
C37 C36 C41 C40 -0.4(8) . . . . ?
C7 C36 C41 C40 174.1(5) . . . . ?
C17 C16 C42 C47 -99.7(6) . . . . ?
C15 C16 C42 C47 83.6(7) . . . . ?
C17 C16 C42 C43 79.6(7) . . . . ?
C15 C16 C42 C43 -97.1(6) . . . . ?
C47 C42 C43 F10 -178.5(5) . . . . ?
C16 C42 C43 F10 2.1(8) . . . . ?
C47 C42 C43 C44 0.3(8) . . . . ?
C16 C42 C43 C44 -179.1(5) . . . . ?
F10 C43 C44 F9 -1.2(8) . . . . ?
C42 C43 C44 F9 179.9(5) . . . . ?
F10 C43 C44 C45 179.5(5) . . . . ?
C42 C43 C44 C45 0.6(9) . . . . ?
F9 C44 C45 F8 2.0(8) . . . . ?
C43 C44 C45 F8 -178.7(5) . . . . ?
F9 C44 C45 C46 179.3(5) . . . . ?
C43 C44 C45 C46 -1.4(9) . . . . ?
F8 C45 C46 F7 0.1(9) . . . . ?
C44 C45 C46 F7 -177.2(5) . . . . ?
F8 C45 C46 C47 178.6(5) . . . . ?
C44 C45 C46 C47 1.3(9) . . . . ?
C43 C42 C47 F6 -179.6(5) . . . . ?
C16 C42 C47 F6 -0.2(8) . . . . ?
C43 C42 C47 C46 -0.5(8) . . . . ?
C16 C42 C47 C46 178.9(5) . . . . ?
F7 C46 C47 F6 -2.7(8) . . . . ?
C45 C46 C47 F6 178.9(5) . . . . ?
F7 C46 C47 C42 178.1(5) . . . . ?
C45 C46 C47 C42 -0.3(9) . . . . ?
C1S C2S C3S C4S -179.4(14) . . . . ?
C2S C3S C4S C5S 73(2) . . . . ?
C3S C4S C5S C6S -169.5(12) . . . . ?
C2 C1 N1 C17 178.8(5) . . . . ?
C19 C1 N1 C17 1.3(5) . . . . ?
C16 C17 N1 C1 176.2(5) . . . . ?
C18 C17 N1 C1 -1.7(6) . . . . ?
C2 C3 N2 C6 -175.8(4) . . . . ?
C4 C3 N2 C6 -0.1(5) . . . . ?
C7 C6 N2 C3 179.1(5) . . . . ?
C5 C6 N2 C3 0.6(5) . . . . ?
C10 C11 N3 C8 2.2(7) . . . . ?
C12 C11 N3 C8 -171.4(5) . . . . ?
C7 C8 N3 C11 172.5(5) . . . . ?
C9 C8 N3 C11 -1.9(6) . . . . ?
C11 C12 N4 C15 173.8(5) . . . . ?
C13 C12 N4 C15 -2.8(6) . . . . ?
C16 C15 N4 C12 -170.2(5) . . . . ?
C14 C15 N4 C12 3.1(6) . . . . ?
C33 C32 O2 P1 164.8(11) . . . . ?
C35 C34 O3 P1 -118.9(15) . . . . ?
C27 C26 O4 C25 1.2(5) . . . . ?
C31 C26 O4 C25 -179.2(4) . . . . ?
C20 C25 O4 C26 179.5(4) . . . . ?
C24 C25 O4 C26 0.0(5) . . . . ?
C34 O3 P1 O1 -43.7(11) . . . . ?
C34 O3 P1 O2 -167.7(10) . . . . ?
C34 O3 P1 C31 84.1(10) . . . . ?
C32 O2 P1 O1 -50.9(10) . . . . ?
C32 O2 P1 O3 73.9(9) . . . . ?
C32 O2 P1 C31 -173.8(9) . . . . ?
C30 C31 P1 O1 -14.8(5) . . . . ?
C26 C31 P1 O1 162.0(4) . . . . ?
C30 C31 P1 O3 -144.9(5) . . . . ?
C26 C31 P1 O3 31.9(6) . . . . ?
C30 C31 P1 O2 110.1(5) . . . . ?
C26 C31 P1 O2 -73.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.113
####################################################################### 
# 
# 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_shl1027
_database_code_depnum_ccdc_archive 'CCDC 1526192'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H29 Br Co F10 N4 O P'
_chemical_formula_weight         1193.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   12.4310(7)
_cell_length_b                   27.8731(15)
_cell_length_c                   28.7605(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9965.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.34

_exptl_crystal_description       Block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_T_max  0.7183
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74368
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         26.40
_reflns_number_total             10153
_reflns_number_gt                8397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0431P)²+7.2755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10153
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.08265(2) 0.288880(9) 0.165316(8) 0.01556(7) Uani 1 1 d . . .
Br1 Br 0.043590(19) 0.395450(12) -0.043000(10) 0.04906(10) Uani 1 1 d . . .
P1 P -0.03346(4) 0.289737(18) 0.108032(17) 0.01661(11) Uani 1 1 d . . .
F7 F -0.03235(13) 0.51303(5) 0.33743(5) 0.0453(4) Uani 1 1 d . . .
F6 F 0.06109(11) 0.43277(5) 0.30279(4) 0.0354(3) Uani 1 1 d . . .
F5 F 0.08517(11) 0.10927(5) 0.07792(5) 0.0370(3) Uani 1 1 d . . .
F1 F 0.38171(11) 0.14951(5) 0.17276(5) 0.0394(3) Uani 1 1 d . . .
N4 N -0.01729(14) 0.29920(6) 0.21262(6) 0.0215(4) Uani 1 1 d . . .
F10 F -0.19610(12) 0.42952(6) 0.18239(5) 0.0498(4) Uani 1 1 d . . .
O1 O 0.24473(11) 0.39238(5) 0.02291(5) 0.0246(3) Uani 1 1 d . . .
C29 C 0.20860(15) 0.37419(7) 0.14328(7) 0.0183(4) Uani 1 1 d . . .
N2 N 0.20548(12) 0.26858(6) 0.13226(5) 0.0167(3) Uani 1 1 d . . .
N3 N 0.12648(13) 0.35342(6) 0.16885(5) 0.0175(3) Uani 1 1 d . . .
F8 F -0.20502(12) 0.55186(5) 0.29359(5) 0.0426(4) Uani 1 1 d . . .
F4 F 0.18011(13) 0.02575(5) 0.05618(5) 0.0464(4) Uani 1 1 d . . .
F9 F -0.28617(12) 0.51048(6) 0.21668(5) 0.0493(4) Uani 1 1 d . . .
C21 C 0.41811(16) 0.42184(7) 0.01969(7) 0.0208(4) Uani 1 1 d . . .
F3 F 0.37768(13) 0.00449(5) 0.09025(6) 0.0524(4) Uani 1 1 d . . .
C15 C 0.27878(15) 0.29841(7) 0.11020(7) 0.0191(4) Uani 1 1 d . . .
C50 C -0.07932(15) 0.34561(7) 0.08039(7) 0.0186(4) Uani 1 1 d . . .
F2 F 0.47359(11) 0.06489(6) 0.15229(6) 0.0503(4) Uani 1 1 d . . .
C5 C 0.18175(16) 0.18046(7) 0.13700(7) 0.0198(4) Uani 1 1 d . . .
N1 N 0.05217(13) 0.22528(6) 0.18088(6) 0.0202(4) Uani 1 1 d . . .
C32 C 0.07658(16) 0.39024(7) 0.19331(7) 0.0207(4) Uani 1 1 d . . .
C34 C -0.06493(17) 0.42855(8) 0.24171(7) 0.0250(4) Uani 1 1 d . . .
C36 C -0.07092(19) 0.49243(8) 0.29863(7) 0.0279(5) Uani 1 1 d . . .
C30 C 0.21128(16) 0.42445(7) 0.15232(7) 0.0230(4) Uani 1 1 d . . .
H30 H 0.2603 0.4469 0.1394 0.028 Uiso 1 1 calc R . .
C7 C 0.18172(17) 0.09974(7) 0.09671(7) 0.0248(4) Uani 1 1 d . . .
C22 C 0.34252(16) 0.39608(7) 0.04582(7) 0.0201(4) Uani 1 1 d . . .
C52 C -0.19607(17) 0.38006(8) 0.02203(8) 0.0297(5) Uani 1 1 d . . .
H52 H -0.2459 0.3760 -0.0027 0.036 Uiso 1 1 calc R . .
C51 C -0.15186(16) 0.34012(8) 0.04358(7) 0.0252(5) Uani 1 1 d . . .
H51 H -0.1709 0.3089 0.0333 0.030 Uiso 1 1 calc R . .
C16 C 0.27931(15) 0.34812(7) 0.11476(6) 0.0185(4) Uani 1 1 d . . .
C57 C 0.08937(19) 0.28759(9) 0.02976(8) 0.0327(5) Uani 1 1 d . . .
H57 H 0.1047 0.3197 0.0388 0.039 Uiso 1 1 calc R . .
C4 C 0.09256(17) 0.18179(7) 0.16672(7) 0.0215(4) Uani 1 1 d . . .
C44 C -0.16249(17) 0.26404(8) 0.12621(7) 0.0268(5) Uani 1 1 d . . .
C1 C -0.02820(17) 0.21711(8) 0.21252(7) 0.0248(5) Uani 1 1 d . . .
C14 C 0.35331(17) 0.26976(8) 0.08428(7) 0.0251(5) Uani 1 1 d . . .
H14 H 0.4114 0.2814 0.0660 0.030 Uiso 1 1 calc R . .
C37 C -0.15805(18) 0.51210(8) 0.27658(8) 0.0293(5) Uani 1 1 d . . .
C43 C -0.06942(17) 0.26039(8) 0.23034(7) 0.0252(4) Uani 1 1 d . . .
C28 C 0.18268(17) 0.42120(8) -0.05263(8) 0.0295(5) Uani 1 1 d . . .
C56 C 0.02143(16) 0.25948(7) 0.05713(7) 0.0205(4) Uani 1 1 d . . .
C20 C 0.52084(17) 0.42843(8) 0.03785(8) 0.0251(5) Uani 1 1 d . . .
H20 H 0.5738 0.4458 0.0210 0.030 Uiso 1 1 calc R . .
C12 C 0.23362(15) 0.22194(7) 0.12069(7) 0.0189(4) Uani 1 1 d . . .
C13 C 0.32615(16) 0.22330(8) 0.09053(7) 0.0241(4) Uani 1 1 d . . .
H13 H 0.3617 0.1963 0.0774 0.029 Uiso 1 1 calc R . .
C33 C -0.01411(17) 0.38436(8) 0.22202(7) 0.0239(4) Uani 1 1 d . . .
C10 C 0.37844(18) 0.07656(9) 0.13303(8) 0.0332(6) Uani 1 1 d . . .
C55 C -0.04934(18) 0.39144(8) 0.09359(8) 0.0275(5) Uani 1 1 d . . .
H55 H 0.0018 0.3958 0.1178 0.033 Uiso 1 1 calc R . .
C38 C -0.20011(18) 0.49107(9) 0.23745(8) 0.0317(5) Uani 1 1 d . . .
C18 C 0.46674(16) 0.38302(8) 0.10591(7) 0.0242(4) Uani 1 1 d . . .
H18 H 0.4854 0.3699 0.1353 0.029 Uiso 1 1 calc R . .
C17 C 0.36301(16) 0.37580(7) 0.08876(7) 0.0202(4) Uani 1 1 d . . .
C2 C -0.04115(19) 0.16658(8) 0.21801(8) 0.0318(5) Uani 1 1 d . . .
H2 H -0.0919 0.1510 0.2375 0.038 Uiso 1 1 calc R . .
C6 C 0.23076(16) 0.13299(7) 0.12541(7) 0.0213(4) Uani 1 1 d . . .
C25 C 0.39070(18) 0.45943(8) -0.06380(8) 0.0269(5) Uani 1 1 d . . .
H25 H 0.4607 0.4724 -0.0678 0.032 Uiso 1 1 calc R . .
C19 C 0.54403(17) 0.40897(8) 0.08104(8) 0.0270(5) Uani 1 1 d . . .
H19 H 0.6136 0.4133 0.0940 0.032 Uiso 1 1 calc R . .
C35 C -0.02495(17) 0.45116(8) 0.28098(7) 0.0249(4) Uani 1 1 d . . .
C31 C 0.13035(17) 0.43431(8) 0.18293(7) 0.0247(4) Uani 1 1 d . . .
H31 H 0.1129 0.4650 0.1952 0.030 Uiso 1 1 calc R . .
C54 C -0.09393(19) 0.43127(8) 0.07156(8) 0.0335(5) Uani 1 1 d . . .
H54 H -0.0730 0.4626 0.0809 0.040 Uiso 1 1 calc R . .
C24 C 0.25931(17) 0.41610(8) -0.01866(7) 0.0242(4) Uani 1 1 d . . .
C27 C 0.21052(19) 0.44565(9) -0.09294(8) 0.0343(5) Uani 1 1 d . . .
H27 H 0.1592 0.4496 -0.1171 0.041 Uiso 1 1 calc R . .
C11 C 0.33030(17) 0.11978(8) 0.14350(7) 0.0265(5) Uani 1 1 d . . .
C3 C 0.03333(18) 0.14474(8) 0.18993(8) 0.0298(5) Uani 1 1 d . . .
H3 H 0.0438 0.1112 0.1865 0.036 Uiso 1 1 calc R . .
C40 C -0.05985(17) 0.34003(8) 0.23196(7) 0.0242(4) Uani 1 1 d . . .
C58 C 0.1347(2) 0.26908(10) -0.01046(9) 0.0425(6) Uani 1 1 d . . .
H58 H 0.1808 0.2885 -0.0289 0.051 Uiso 1 1 calc R . .
C9 C 0.3291(2) 0.04548(8) 0.10286(8) 0.0340(6) Uani 1 1 d . . .
C61 C 0.0032(2) 0.21236(8) 0.04399(9) 0.0346(5) Uani 1 1 d . . .
H61 H -0.0409 0.1922 0.0626 0.041 Uiso 1 1 calc R . .
C53 C -0.16787(18) 0.42573(8) 0.03639(8) 0.0311(5) Uani 1 1 d . . .
H53 H -0.1993 0.4531 0.0221 0.037 Uiso 1 1 calc R . .
C42 C -0.14904(19) 0.27659(9) 0.26266(8) 0.0332(5) Uani 1 1 d . . .
H42 H -0.1966 0.2570 0.2802 0.040 Uiso 1 1 calc R . .
C8 C 0.22957(19) 0.05644(8) 0.08516(8) 0.0309(5) Uani 1 1 d . . .
C23 C 0.36328(16) 0.43475(7) -0.02324(7) 0.0221(4) Uani 1 1 d . . .
C39 C -0.15348(18) 0.44935(8) 0.22074(8) 0.0308(5) Uani 1 1 d . . .
C49 C -0.24027(19) 0.29545(10) 0.14326(9) 0.0398(6) Uani 1 1 d . . .
H49 H -0.2269 0.3290 0.1429 0.048 Uiso 1 1 calc R . .
C41 C -0.14362(19) 0.32553(9) 0.26344(8) 0.0331(5) Uani 1 1 d . . .
H41 H -0.1874 0.3463 0.2816 0.040 Uiso 1 1 calc R . .
C26 C 0.31365(19) 0.46443(9) -0.09785(8) 0.0329(5) Uani 1 1 d . . .
H26 H 0.3314 0.4812 -0.1256 0.039 Uiso 1 1 calc R . .
C60 C 0.0499(2) 0.19472(10) 0.00340(9) 0.0427(6) Uani 1 1 d . . .
H60 H 0.0371 0.1624 -0.0054 0.051 Uiso 1 1 calc R . .
C48 C -0.3369(2) 0.27839(14) 0.16066(11) 0.0615(9) Uani 1 1 d . . .
H48 H -0.3884 0.3003 0.1727 0.074 Uiso 1 1 calc R . .
C59 C 0.1129(2) 0.22261(10) -0.02366(8) 0.0396(6) Uani 1 1 d . . .
H59 H 0.1422 0.2102 -0.0517 0.048 Uiso 1 1 calc R . .
C45 C -0.1820(2) 0.21474(10) 0.12865(10) 0.0463(7) Uani 1 1 d . . .
H45 H -0.1279 0.1926 0.1195 0.056 Uiso 1 1 calc R . .
C46 C -0.2818(3) 0.19816(14) 0.14463(12) 0.0700(10) Uani 1 1 d . . .
H46 H -0.2968 0.1647 0.1445 0.084 Uiso 1 1 calc R . .
C47 C -0.3588(3) 0.23011(16) 0.16057(12) 0.0712(11) Uani 1 1 d . . .
H47 H -0.4263 0.2187 0.1714 0.085 Uiso 1 1 calc R . .


_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 N4 1.8647(16) . ?
Co1 N1 1.8671(17) . ?
Co1 N3 1.8825(17) . ?
Co1 N2 1.8856(16) . ?
Co1 P1 2.1905(5) . ?
Br1 C28 1.892(2) . ?
P1 C56 1.822(2) . ?
P1 C44 1.833(2) . ?
P1 C50 1.839(2) . ?
F7 C36 1.343(2) . ?
F6 C35 1.342(3) . ?
F5 C7 1.343(3) . ?
F1 C11 1.343(3) . ?
N4 C43 1.360(3) . ?
N4 C40 1.373(3) . ?
F10 C39 1.343(2) . ?
O1 C24 1.378(2) . ?
O1 C22 1.387(2) . ?
C29 N3 1.385(2) . ?
C29 C16 1.405(3) . ?
C29 C30 1.425(3) . ?
N2 C15 1.387(2) . ?
N2 C12 1.387(2) . ?
N3 C32 1.390(3) . ?
F8 C37 1.345(2) . ?
F4 C8 1.343(3) . ?
F9 C38 1.339(3) . ?
C21 C20 1.392(3) . ?
C21 C22 1.401(3) . ?
C21 C23 1.455(3) . ?
F3 C9 1.342(3) . ?
C15 C16 1.392(3) . ?
C15 C14 1.433(3) . ?
C50 C55 1.384(3) . ?
C50 C51 1.399(3) . ?
F2 C10 1.346(3) . ?
C5 C4 1.400(3) . ?
C5 C12 1.404(3) . ?
C5 C6 1.494(3) . ?
N1 C1 1.370(3) . ?
N1 C4 1.374(3) . ?
C32 C33 1.407(3) . ?
C32 C31 1.430(3) . ?
C34 C39 1.383(3) . ?
C34 C35 1.385(3) . ?
C34 C33 1.496(3) . ?
C36 C37 1.370(3) . ?
C36 C35 1.381(3) . ?
C30 C31 1.365(3) . ?
C30 H30 0.9500 . ?
C7 C6 1.383(3) . ?
C7 C8 1.386(3) . ?
C22 C17 1.382(3) . ?
C52 C53 1.383(3) . ?
C52 C51 1.388(3) . ?
C52 H52 0.9500 . ?
C51 H51 0.9500 . ?
C16 C17 1.496(3) . ?
C57 C58 1.386(3) . ?
C57 C56 1.395(3) . ?
C57 H57 0.9500 . ?
C4 C3 1.433(3) . ?
C44 C49 1.393(3) . ?
C44 C45 1.397(3) . ?
C1 C43 1.407(3) . ?
C1 C2 1.426(3) . ?
C14 C13 1.350(3) . ?
C14 H14 0.9500 . ?
C37 C38 1.372(3) . ?
C43 C42 1.431(3) . ?
C28 C24 1.372(3) . ?
C28 C27 1.389(3) . ?
C56 C61 1.385(3) . ?
C20 C19 1.386(3) . ?
C20 H20 0.9500 . ?
C12 C13 1.441(3) . ?
C13 H13 0.9500 . ?
C33 C40 1.390(3) . ?
C10 C9 1.371(4) . ?
C10 C11 1.378(3) . ?
C55 C54 1.393(3) . ?
C55 H55 0.9500 . ?
C38 C39 1.385(3) . ?
C18 C17 1.395(3) . ?
C18 C19 1.399(3) . ?
C18 H18 0.9500 . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C6 C11 1.392(3) . ?
C25 C26 1.377(3) . ?
C25 C23 1.397(3) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C54 C53 1.375(3) . ?
C54 H54 0.9500 . ?
C24 C23 1.399(3) . ?
C27 C26 1.392(3) . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C40 C41 1.438(3) . ?
C58 C59 1.377(4) . ?
C58 H58 0.9500 . ?
C9 C8 1.372(3) . ?
C61 C60 1.393(4) . ?
C61 H61 0.9500 . ?
C53 H53 0.9500 . ?
C42 C41 1.366(3) . ?
C42 H42 0.9500 . ?
C49 C48 1.386(4) . ?
C49 H49 0.9500 . ?
C41 H41 0.9500 . ?
C26 H26 0.9500 . ?
C60 C59 1.351(4) . ?
C60 H60 0.9500 . ?
C48 C47 1.373(5) . ?
C48 H48 0.9500 . ?
C59 H59 0.9500 . ?
C45 C46 1.402(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N1 80.58(7) . . ?
N4 Co1 N3 90.35(7) . . ?
N1 Co1 N3 162.38(7) . . ?
N4 Co1 N2 162.49(7) . . ?
N1 Co1 N2 90.02(7) . . ?
N3 Co1 N2 94.56(7) . . ?
N4 Co1 P1 96.20(6) . . ?
N1 Co1 P1 93.26(5) . . ?
N3 Co1 P1 102.76(5) . . ?
N2 Co1 P1 99.07(5) . . ?
C56 P1 C44 112.09(10) . . ?
C56 P1 C50 99.25(9) . . ?
C44 P1 C50 100.54(9) . . ?
C56 P1 Co1 110.64(6) . . ?
C44 P1 Co1 110.97(7) . . ?
C50 P1 Co1 122.59(7) . . ?
C43 N4 C40 108.90(17) . . ?
C43 N4 Co1 117.92(14) . . ?
C40 N4 Co1 132.85(15) . . ?
C24 O1 C22 105.15(15) . . ?
N3 C29 C16 123.71(18) . . ?
N3 C29 C30 109.34(17) . . ?
C16 C29 C30 126.90(18) . . ?
C15 N2 C12 106.65(15) . . ?
C15 N2 Co1 125.64(13) . . ?
C12 N2 Co1 127.33(13) . . ?
C29 N3 C32 106.80(16) . . ?
C29 N3 Co1 125.74(13) . . ?
C32 N3 Co1 127.13(13) . . ?
C20 C21 C22 118.79(19) . . ?
C20 C21 C23 135.67(19) . . ?
C22 C21 C23 105.53(17) . . ?
N2 C15 C16 123.83(18) . . ?
N2 C15 C14 109.19(17) . . ?
C16 C15 C14 126.94(18) . . ?
C55 C50 C51 118.81(19) . . ?
C55 C50 P1 125.43(15) . . ?
C51 C50 P1 115.75(15) . . ?
C4 C5 C12 123.07(18) . . ?
C4 C5 C6 118.84(17) . . ?
C12 C5 C6 117.85(17) . . ?
C1 N1 C4 108.45(17) . . ?
C1 N1 Co1 117.71(14) . . ?
C4 N1 Co1 133.82(14) . . ?
N3 C32 C33 124.65(18) . . ?
N3 C32 C31 108.66(18) . . ?
C33 C32 C31 126.66(19) . . ?
C39 C34 C35 116.77(19) . . ?
C39 C34 C33 121.10(19) . . ?
C35 C34 C33 122.1(2) . . ?
F7 C36 C37 119.7(2) . . ?
F7 C36 C35 120.9(2) . . ?
C37 C36 C35 119.4(2) . . ?
C31 C30 C29 107.37(18) . . ?
C31 C30 H30 126.3 . . ?
C29 C30 H30 126.3 . . ?
F5 C7 C6 120.11(18) . . ?
F5 C7 C8 117.4(2) . . ?
C6 C7 C8 122.5(2) . . ?
C17 C22 O1 123.77(17) . . ?
C17 C22 C21 124.42(19) . . ?
O1 C22 C21 111.79(17) . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C51 C50 120.4(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C15 C16 C29 124.55(18) . . ?
C15 C16 C17 118.01(17) . . ?
C29 C16 C17 117.42(18) . . ?
C58 C57 C56 120.5(2) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
N1 C4 C5 119.58(18) . . ?
N1 C4 C3 108.06(17) . . ?
C5 C4 C3 132.21(19) . . ?
C49 C44 C45 118.7(2) . . ?
C49 C44 P1 117.52(18) . . ?
C45 C44 P1 123.40(19) . . ?
N1 C1 C43 111.39(18) . . ?
N1 C1 C2 108.67(18) . . ?
C43 C1 C2 139.90(19) . . ?
C13 C14 C15 107.67(18) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
F8 C37 C36 120.3(2) . . ?
F8 C37 C38 119.0(2) . . ?
C36 C37 C38 120.7(2) . . ?
N4 C43 C1 111.82(18) . . ?
N4 C43 C42 108.79(19) . . ?
C1 C43 C42 139.4(2) . . ?
C24 C28 C27 118.2(2) . . ?
C24 C28 Br1 119.40(16) . . ?
C27 C28 Br1 122.41(17) . . ?
C61 C56 C57 118.5(2) . . ?
C61 C56 P1 126.64(17) . . ?
C57 C56 P1 114.84(16) . . ?
C19 C20 C21 118.40(19) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
N2 C12 C5 125.15(17) . . ?
N2 C12 C13 108.72(17) . . ?
C5 C12 C13 126.11(18) . . ?
C14 C13 C12 107.77(18) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
C40 C33 C32 123.50(19) . . ?
C40 C33 C34 118.78(19) . . ?
C32 C33 C34 117.69(19) . . ?
F2 C10 C9 120.1(2) . . ?
F2 C10 C11 120.2(2) . . ?
C9 C10 C11 119.7(2) . . ?
C50 C55 C54 120.2(2) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
F9 C38 C37 119.8(2) . . ?
F9 C38 C39 121.2(2) . . ?
C37 C38 C39 118.9(2) . . ?
C17 C18 C19 121.9(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C22 C17 C18 115.31(18) . . ?
C22 C17 C16 121.98(17) . . ?
C18 C17 C16 122.72(18) . . ?
C3 C2 C1 107.27(19) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C7 C6 C11 115.96(19) . . ?
C7 C6 C5 123.16(18) . . ?
C11 C6 C5 120.88(19) . . ?
C26 C25 C23 118.3(2) . . ?
C26 C25 H25 120.8 . . ?
C23 C25 H25 120.8 . . ?
C20 C19 C18 121.18(19) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
F6 C35 C36 118.44(19) . . ?
F6 C35 C34 119.56(19) . . ?
C36 C35 C34 122.0(2) . . ?
C30 C31 C32 107.83(18) . . ?
C30 C31 H31 126.1 . . ?
C32 C31 H31 126.1 . . ?
C53 C54 C55 120.7(2) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C28 C24 O1 125.19(19) . . ?
C28 C24 C23 122.40(19) . . ?
O1 C24 C23 112.41(18) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
F1 C11 C10 118.0(2) . . ?
F1 C11 C6 119.61(19) . . ?
C10 C11 C6 122.4(2) . . ?
C2 C3 C4 107.54(19) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N4 C40 C33 119.74(18) . . ?
N4 C40 C41 107.52(19) . . ?
C33 C40 C41 132.5(2) . . ?
C59 C58 C57 120.0(3) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
F3 C9 C10 120.5(2) . . ?
F3 C9 C8 119.7(2) . . ?
C10 C9 C8 119.8(2) . . ?
C56 C61 C60 119.7(2) . . ?
C56 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C54 C53 C52 119.5(2) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C41 C42 C43 107.0(2) . . ?
C41 C42 H42 126.5 . . ?
C43 C42 H42 126.5 . . ?
F4 C8 C9 120.1(2) . . ?
F4 C8 C7 120.4(2) . . ?
C9 C8 C7 119.5(2) . . ?
C25 C23 C24 119.15(19) . . ?
C25 C23 C21 135.73(19) . . ?
C24 C23 C21 105.12(17) . . ?
F10 C39 C34 119.99(19) . . ?
F10 C39 C38 117.7(2) . . ?
C34 C39 C38 122.3(2) . . ?
C48 C49 C44 120.9(3) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
C42 C41 C40 107.83(19) . . ?
C42 C41 H41 126.1 . . ?
C40 C41 H41 126.1 . . ?
C25 C26 C27 122.0(2) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C59 C60 C61 121.4(2) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C60 C59 C58 119.8(2) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.6(3) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?

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
N4 Co1 P1 C56 -159.07(9) . . . . ?
N1 Co1 P1 C56 -78.21(9) . . . . ?
N3 Co1 P1 C56 109.16(9) . . . . ?
N2 Co1 P1 C56 12.34(9) . . . . ?
N4 Co1 P1 C44 -34.00(10) . . . . ?
N1 Co1 P1 C44 46.87(10) . . . . ?
N3 Co1 P1 C44 -125.77(10) . . . . ?
N2 Co1 P1 C44 137.41(9) . . . . ?
N4 Co1 P1 C50 84.52(9) . . . . ?
N1 Co1 P1 C50 165.39(9) . . . . ?
N3 Co1 P1 C50 -7.24(9) . . . . ?
N2 Co1 P1 C50 -104.07(9) . . . . ?
N1 Co1 N4 C43 -7.13(15) . . . . ?
N3 Co1 N4 C43 -171.96(16) . . . . ?
N2 Co1 N4 C43 -65.5(3) . . . . ?
P1 Co1 N4 C43 85.16(15) . . . . ?
N1 Co1 N4 C40 -179.8(2) . . . . ?
N3 Co1 N4 C40 15.4(2) . . . . ?
N2 Co1 N4 C40 121.9(3) . . . . ?
P1 Co1 N4 C40 -87.49(19) . . . . ?
N4 Co1 N2 C15 -120.2(2) . . . . ?
N1 Co1 N2 C15 -177.36(16) . . . . ?
N3 Co1 N2 C15 -14.39(16) . . . . ?
P1 Co1 N2 C15 89.33(15) . . . . ?
N4 Co1 N2 C12 67.7(3) . . . . ?
N1 Co1 N2 C12 10.60(16) . . . . ?
N3 Co1 N2 C12 173.57(16) . . . . ?
P1 Co1 N2 C12 -82.71(15) . . . . ?
C16 C29 N3 C32 178.47(18) . . . . ?
C30 C29 N3 C32 0.9(2) . . . . ?
C16 C29 N3 Co1 -7.8(3) . . . . ?
C30 C29 N3 Co1 174.65(13) . . . . ?
N4 Co1 N3 C29 176.98(15) . . . . ?
N1 Co1 N3 C29 118.4(2) . . . . ?
N2 Co1 N3 C29 13.81(16) . . . . ?
P1 Co1 N3 C29 -86.57(15) . . . . ?
N4 Co1 N3 C32 -10.49(16) . . . . ?
N1 Co1 N3 C32 -69.0(3) . . . . ?
N2 Co1 N3 C32 -173.67(16) . . . . ?
P1 Co1 N3 C32 85.95(16) . . . . ?
C12 N2 C15 C16 -177.63(18) . . . . ?
Co1 N2 C15 C16 9.0(3) . . . . ?
C12 N2 C15 C14 0.3(2) . . . . ?
Co1 N2 C15 C14 -173.05(13) . . . . ?
C56 P1 C50 C55 -124.34(19) . . . . ?
C44 P1 C50 C55 120.96(19) . . . . ?
Co1 P1 C50 C55 -2.5(2) . . . . ?
C56 P1 C50 C51 56.78(16) . . . . ?
C44 P1 C50 C51 -57.92(17) . . . . ?
Co1 P1 C50 C51 178.65(12) . . . . ?
N4 Co1 N1 C1 6.12(15) . . . . ?
N3 Co1 N1 C1 66.0(3) . . . . ?
N2 Co1 N1 C1 171.28(16) . . . . ?
P1 Co1 N1 C1 -89.63(15) . . . . ?
N4 Co1 N1 C4 -175.2(2) . . . . ?
N3 Co1 N1 C4 -115.4(3) . . . . ?
N2 Co1 N1 C4 -10.0(2) . . . . ?
P1 Co1 N1 C4 89.05(19) . . . . ?
C29 N3 C32 C33 177.18(19) . . . . ?
Co1 N3 C32 C33 3.5(3) . . . . ?
C29 N3 C32 C31 -0.8(2) . . . . ?
Co1 N3 C32 C31 -174.48(13) . . . . ?
N3 C29 C30 C31 -0.6(2) . . . . ?
C16 C29 C30 C31 -178.10(19) . . . . ?
C24 O1 C22 C17 -178.32(19) . . . . ?
C24 O1 C22 C21 0.3(2) . . . . ?
C20 C21 C22 C17 -0.9(3) . . . . ?
C23 C21 C22 C17 177.95(19) . . . . ?
C20 C21 C22 O1 -179.57(17) . . . . ?
C23 C21 C22 O1 -0.7(2) . . . . ?
C53 C52 C51 C50 0.8(3) . . . . ?
C55 C50 C51 C52 -2.6(3) . . . . ?
P1 C50 C51 C52 176.39(17) . . . . ?
N2 C15 C16 C29 2.3(3) . . . . ?
C14 C15 C16 C29 -175.4(2) . . . . ?
N2 C15 C16 C17 -179.79(17) . . . . ?
C14 C15 C16 C17 2.6(3) . . . . ?
N3 C29 C16 C15 -2.9(3) . . . . ?
C30 C29 C16 C15 174.26(19) . . . . ?
N3 C29 C16 C17 179.13(17) . . . . ?
C30 C29 C16 C17 -3.7(3) . . . . ?
C1 N1 C4 C5 -174.97(19) . . . . ?
Co1 N1 C4 C5 6.3(3) . . . . ?
C1 N1 C4 C3 1.1(2) . . . . ?
Co1 N1 C4 C3 -177.65(16) . . . . ?
C12 C5 C4 N1 0.3(3) . . . . ?
C6 C5 C4 N1 174.51(18) . . . . ?
C12 C5 C4 C3 -174.7(2) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C56 P1 C44 C49 -143.38(17) . . . . ?
C50 P1 C44 C49 -38.79(19) . . . . ?
Co1 P1 C44 C49 92.36(18) . . . . ?
C56 P1 C44 C45 43.9(2) . . . . ?
C50 P1 C44 C45 148.5(2) . . . . ?
Co1 P1 C44 C45 -80.3(2) . . . . ?
C4 N1 C1 C43 176.89(18) . . . . ?
Co1 N1 C1 C43 -4.1(2) . . . . ?
C4 N1 C1 C2 -1.3(2) . . . . ?
Co1 N1 C1 C2 177.73(15) . . . . ?
N2 C15 C14 C13 -0.2(2) . . . . ?
C16 C15 C14 C13 177.7(2) . . . . ?
F7 C36 C37 F8 0.0(3) . . . . ?
C35 C36 C37 F8 179.0(2) . . . . ?
F7 C36 C37 C38 -178.6(2) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C40 N4 C43 C1 -178.93(18) . . . . ?
Co1 N4 C43 C1 6.8(2) . . . . ?
C40 N4 C43 C42 -0.2(2) . . . . ?
Co1 N4 C43 C42 -174.48(15) . . . . ?
N1 C1 C43 N4 -1.6(3) . . . . ?
C2 C1 C43 N4 175.7(3) . . . . ?
N1 C1 C43 C42 -179.8(3) . . . . ?
C2 C1 C43 C42 -2.5(5) . . . . ?
C58 C57 C56 C61 2.0(3) . . . . ?
C58 C57 C56 P1 -178.74(19) . . . . ?
C44 P1 C56 C61 -27.4(2) . . . . ?
C50 P1 C56 C61 -132.8(2) . . . . ?
Co1 P1 C56 C61 97.1(2) . . . . ?
C44 P1 C56 C57 153.43(16) . . . . ?
C50 P1 C56 C57 48.00(18) . . . . ?
Co1 P1 C56 C57 -82.13(17) . . . . ?
C22 C21 C20 C19 0.3(3) . . . . ?
C23 C21 C20 C19 -178.2(2) . . . . ?
C15 N2 C12 C5 177.94(19) . . . . ?
Co1 N2 C12 C5 -8.8(3) . . . . ?
C15 N2 C12 C13 -0.4(2) . . . . ?
Co1 N2 C12 C13 172.89(13) . . . . ?
C4 C5 C12 N2 1.3(3) . . . . ?
C6 C5 C12 N2 -172.95(18) . . . . ?
C4 C5 C12 C13 179.3(2) . . . . ?
C6 C5 C12 C13 5.1(3) . . . . ?
C15 C14 C13 C12 0.0(2) . . . . ?
N2 C12 C13 C14 0.3(2) . . . . ?
C5 C12 C13 C14 -178.0(2) . . . . ?
N3 C32 C33 C40 4.9(3) . . . . ?
C31 C32 C33 C40 -177.5(2) . . . . ?
N3 C32 C33 C34 -173.50(18) . . . . ?
C31 C32 C33 C34 4.1(3) . . . . ?
C39 C34 C33 C40 -81.4(3) . . . . ?
C35 C34 C33 C40 99.9(3) . . . . ?
C39 C34 C33 C32 97.0(3) . . . . ?
C35 C34 C33 C32 -81.6(3) . . . . ?
C51 C50 C55 C54 2.3(3) . . . . ?
P1 C50 C55 C54 -176.55(17) . . . . ?
F8 C37 C38 F9 0.5(3) . . . . ?
C36 C37 C38 F9 179.2(2) . . . . ?
F8 C37 C38 C39 -178.2(2) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
O1 C22 C17 C18 179.31(18) . . . . ?
C21 C22 C17 C18 0.8(3) . . . . ?
O1 C22 C17 C16 -0.7(3) . . . . ?
C21 C22 C17 C16 -179.21(19) . . . . ?
C19 C18 C17 C22 -0.1(3) . . . . ?
C19 C18 C17 C16 179.9(2) . . . . ?
C15 C16 C17 C22 95.6(2) . . . . ?
C29 C16 C17 C22 -86.3(2) . . . . ?
C15 C16 C17 C18 -84.4(2) . . . . ?
C29 C16 C17 C18 93.7(2) . . . . ?
N1 C1 C2 C3 0.9(3) . . . . ?
C43 C1 C2 C3 -176.4(3) . . . . ?
F5 C7 C6 C11 179.56(18) . . . . ?
C8 C7 C6 C11 -2.1(3) . . . . ?
F5 C7 C6 C5 -0.3(3) . . . . ?
C8 C7 C6 C5 178.04(19) . . . . ?
C4 C5 C6 C7 71.7(3) . . . . ?
C12 C5 C6 C7 -113.8(2) . . . . ?
C4 C5 C6 C11 -108.2(2) . . . . ?
C12 C5 C6 C11 66.3(3) . . . . ?
C21 C20 C19 C18 0.4(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
F7 C36 C35 F6 -1.8(3) . . . . ?
C37 C36 C35 F6 179.27(19) . . . . ?
F7 C36 C35 C34 178.3(2) . . . . ?
C37 C36 C35 C34 -0.7(3) . . . . ?
C39 C34 C35 F6 -179.80(19) . . . . ?
C33 C34 C35 F6 -1.1(3) . . . . ?
C39 C34 C35 C36 0.1(3) . . . . ?
C33 C34 C35 C36 178.9(2) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
N3 C32 C31 C30 0.5(2) . . . . ?
C33 C32 C31 C30 -177.5(2) . . . . ?
C50 C55 C54 C53 -0.2(4) . . . . ?
C27 C28 C24 O1 -179.2(2) . . . . ?
Br1 C28 C24 O1 1.3(3) . . . . ?
C27 C28 C24 C23 0.3(3) . . . . ?
Br1 C28 C24 C23 -179.19(16) . . . . ?
C22 O1 C24 C28 179.7(2) . . . . ?
C22 O1 C24 C23 0.2(2) . . . . ?
C24 C28 C27 C26 -0.4(4) . . . . ?
Br1 C28 C27 C26 179.08(19) . . . . ?
F2 C10 C11 F1 0.7(3) . . . . ?
C9 C10 C11 F1 -179.23(19) . . . . ?
F2 C10 C11 C6 -178.37(19) . . . . ?
C9 C10 C11 C6 1.7(3) . . . . ?
C7 C6 C11 F1 -178.07(18) . . . . ?
C5 C6 C11 F1 1.8(3) . . . . ?
C7 C6 C11 C10 1.0(3) . . . . ?
C5 C6 C11 C10 -179.11(19) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
N1 C4 C3 C2 -0.5(3) . . . . ?
C5 C4 C3 C2 174.9(2) . . . . ?
C43 N4 C40 C33 175.00(19) . . . . ?
Co1 N4 C40 C33 -11.9(3) . . . . ?
C43 N4 C40 C41 -0.2(2) . . . . ?
Co1 N4 C40 C41 172.96(16) . . . . ?
C32 C33 C40 N4 -1.2(3) . . . . ?
C34 C33 C40 N4 177.20(18) . . . . ?
C32 C33 C40 C41 172.6(2) . . . . ?
C34 C33 C40 C41 -9.0(4) . . . . ?
C56 C57 C58 C59 -0.1(4) . . . . ?
F2 C10 C9 F3 -3.7(3) . . . . ?
C11 C10 C9 F3 176.2(2) . . . . ?
F2 C10 C9 C8 176.7(2) . . . . ?
C11 C10 C9 C8 -3.4(3) . . . . ?
C57 C56 C61 C60 -2.0(3) . . . . ?
P1 C56 C61 C60 178.87(18) . . . . ?
C55 C54 C53 C52 -1.6(4) . . . . ?
C51 C52 C53 C54 1.3(3) . . . . ?
N4 C43 C42 C41 0.5(3) . . . . ?
C1 C43 C42 C41 178.7(3) . . . . ?
F3 C9 C8 F4 1.5(3) . . . . ?
C10 C9 C8 F4 -178.9(2) . . . . ?
F3 C9 C8 C7 -177.25(19) . . . . ?
C10 C9 C8 C7 2.3(3) . . . . ?
F5 C7 C8 F4 0.1(3) . . . . ?
C6 C7 C8 F4 -178.28(19) . . . . ?
F5 C7 C8 C9 178.87(19) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C26 C25 C23 C24 0.0(3) . . . . ?
C26 C25 C23 C21 -180.0(2) . . . . ?
C28 C24 C23 C25 -0.1(3) . . . . ?
O1 C24 C23 C25 179.41(18) . . . . ?
C28 C24 C23 C21 179.9(2) . . . . ?
O1 C24 C23 C21 -0.6(2) . . . . ?
C20 C21 C23 C25 -0.7(4) . . . . ?
C22 C21 C23 C25 -179.3(2) . . . . ?
C20 C21 C23 C24 179.3(2) . . . . ?
C22 C21 C23 C24 0.8(2) . . . . ?
C35 C34 C39 F10 179.6(2) . . . . ?
C33 C34 C39 F10 0.9(3) . . . . ?
C35 C34 C39 C38 0.7(3) . . . . ?
C33 C34 C39 C38 -178.0(2) . . . . ?
F9 C38 C39 F10 1.4(4) . . . . ?
C37 C38 C39 F10 -179.9(2) . . . . ?
F9 C38 C39 C34 -179.7(2) . . . . ?
C37 C38 C39 C34 -1.0(4) . . . . ?
C45 C44 C49 C48 -2.5(4) . . . . ?
P1 C44 C49 C48 -175.5(2) . . . . ?
C43 C42 C41 C40 -0.6(3) . . . . ?
N4 C40 C41 C42 0.5(3) . . . . ?
C33 C40 C41 C42 -173.8(2) . . . . ?
C23 C25 C26 C27 -0.1(3) . . . . ?
C28 C27 C26 C25 0.3(4) . . . . ?
C56 C61 C60 C59 0.0(4) . . . . ?
C44 C49 C48 C47 -1.3(4) . . . . ?
C61 C60 C59 C58 2.0(4) . . . . ?
C57 C58 C59 C60 -2.0(4) . . . . ?
C49 C44 C45 C46 5.0(4) . . . . ?
P1 C44 C45 C46 177.6(2) . . . . ?
C44 C45 C46 C47 -3.8(5) . . . . ?
C49 C48 C47 C46 2.5(5) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_hyz_03_11s
_database_code_depnum_ccdc_archive 'CCDC 1526193'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58.35 H36.70 Cl0.70 Co F10 N6 O4 P'
_chemical_formula_weight         1190.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   16.990(8)
_cell_length_b                   35.806(16)
_cell_length_c                   8.617(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5242(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.55

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2419
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7937
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16666
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         21.96
_reflns_number_total             5495
_reflns_number_gt                4766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0651P)²+7.5139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_number_reflns         5495
_refine_ls_number_parameters     738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3185(4) 0.82220(18) 0.1621(8) 0.0245(19) Uani 1 1 d . . .
C2 C 0.3143(4) 0.78378(18) 0.1929(8) 0.0257(18) Uani 1 1 d . . .
C3 C 0.3766(5) 0.75688(19) 0.1901(10) 0.042(2) Uani 1 1 d . . .
H3 H 0.4298 0.7618 0.1631 0.050 Uiso 1 1 calc R . .
C4 C 0.3471(5) 0.72344(19) 0.2323(11) 0.046(2) Uani 1 1 d . . .
H4 H 0.3760 0.7008 0.2387 0.055 Uiso 1 1 calc R . .
C5 C 0.2651(5) 0.72768(18) 0.2657(10) 0.038(2) Uani 1 1 d . . .
C6 C 0.2125(5) 0.70152(17) 0.3205(9) 0.030(2) Uani 1 1 d . . .
C7 C 0.1330(4) 0.70846(17) 0.3589(9) 0.0274(19) Uani 1 1 d . . .
C8 C 0.0711(5) 0.68604(19) 0.4137(9) 0.033(2) Uani 1 1 d . . .
H8 H 0.0752 0.6606 0.4440 0.040 Uiso 1 1 calc R . .
C9 C 0.0044(5) 0.70686(17) 0.4161(8) 0.032(2) Uani 1 1 d . . .
H9 H -0.0469 0.6983 0.4415 0.038 Uiso 1 1 calc R . .
C10 C 0.0256(5) 0.74343(18) 0.3740(9) 0.0271(19) Uani 1 1 d . . .
C11 C -0.0093(5) 0.77939(18) 0.3481(9) 0.0309(19) Uani 1 1 d . . .
C12 C -0.0834(5) 0.7966(2) 0.3536(10) 0.040(2) Uani 1 1 d . . .
H12 H -0.1314 0.7855 0.3866 0.049 Uiso 1 1 calc R . .
C13 C -0.0732(5) 0.83293(19) 0.3018(11) 0.045(2) Uani 1 1 d . . .
H13 H -0.1136 0.8510 0.2888 0.054 Uiso 1 1 calc R . .
C14 C 0.0067(5) 0.83814(17) 0.2722(9) 0.0295(19) Uani 1 1 d . . .
C15 C 0.0525(4) 0.86910(17) 0.2128(9) 0.030(2) Uani 1 1 d . . .
C16 C 0.1314(4) 0.86816(17) 0.1831(9) 0.028(2) Uani 1 1 d . . .
C17 C 0.1827(5) 0.89817(19) 0.1388(9) 0.036(2) Uani 1 1 d . . .
H17 H 0.1665 0.9232 0.1202 0.043 Uiso 1 1 calc R . .
C18 C 0.2552(5) 0.88604(18) 0.1276(9) 0.033(2) Uani 1 1 d . . .
H18 H 0.2999 0.9005 0.0997 0.040 Uiso 1 1 calc R . .
C19 C 0.2549(5) 0.84643(17) 0.1656(8) 0.027(2) Uani 1 1 d . . .
C20 C 0.3990(5) 0.83746(18) 0.1300(9) 0.028(2) Uani 1 1 d . . .
C21 C 0.4383(5) 0.8309(2) -0.0064(10) 0.039(2) Uani 1 1 d . . .
H21 H 0.4137 0.8161 -0.0840 0.047 Uiso 1 1 calc R . .
C22 C 0.5137(5) 0.8452(2) -0.0350(11) 0.042(2) Uani 1 1 d . . .
H22 H 0.5396 0.8395 -0.1296 0.050 Uiso 1 1 calc R . .
C23 C 0.5498(5) 0.8672(2) 0.0710(11) 0.040(2) Uani 1 1 d . . .
H23 H 0.6003 0.8775 0.0501 0.048 Uiso 1 1 calc R . .
C24 C 0.5129(5) 0.87436(19) 0.2082(9) 0.031(2) Uani 1 1 d . . .
C25 C 0.4375(5) 0.85985(17) 0.2337(10) 0.0294(19) Uani 1 1 d . . .
C26 C 0.4673(5) 0.89257(19) 0.4425(10) 0.037(2) Uani 1 1 d . . .
C27 C 0.5310(5) 0.89524(19) 0.3446(10) 0.036(2) Uani 1 1 d . . .
C28 C 0.5952(5) 0.9173(2) 0.3949(12) 0.045(2) Uani 1 1 d . . .
H28 H 0.6396 0.9213 0.3301 0.053 Uiso 1 1 calc R . .
C29 C 0.5911(5) 0.9329(2) 0.5409(13) 0.052(3) Uani 1 1 d . . .
H29 H 0.6347 0.9469 0.5780 0.062 Uiso 1 1 calc R . .
C30 C 0.5267(6) 0.9289(2) 0.6343(11) 0.051(3) Uani 1 1 d . . .
H30 H 0.5268 0.9405 0.7334 0.061 Uiso 1 1 calc R . .
C31 C 0.4602(5) 0.90828(19) 0.5888(10) 0.040(2) Uani 1 1 d . . .
C32 C 0.3877(5) 0.90616(19) 0.6837(9) 0.040(2) Uani 1 1 d . . .
H32A H 0.4020 0.9035 0.7945 0.047 Uiso 1 1 calc R . .
H32B H 0.3570 0.8838 0.6531 0.047 Uiso 1 1 calc R . .
C33 C 0.3516(6) 0.9695(3) 0.3684(12) 0.066(3) Uani 1 1 d . . .
H33A H 0.3796 0.9519 0.2989 0.080 Uiso 1 1 calc R . .
H33B H 0.3914 0.9852 0.4211 0.080 Uiso 1 1 calc R . .
C34 C 0.2988(7) 0.9933(3) 0.2766(12) 0.080(3) Uani 1 1 d . . .
H34A H 0.2520 0.9790 0.2470 0.120 Uiso 1 1 calc R . .
H34B H 0.3262 1.0017 0.1829 0.120 Uiso 1 1 calc R . .
H34C H 0.2831 1.0150 0.3385 0.120 Uiso 1 1 calc R . .
C35 C 0.1854(7) 0.9627(2) 0.7573(19) 0.099(4) Uani 1 1 d . . .
H35A H 0.1638 0.9605 0.8636 0.118 Uiso 1 1 calc R . .
H35B H 0.2063 0.9884 0.7451 0.118 Uiso 1 1 calc R . .
C36 C 0.1232(7) 0.9571(4) 0.6477(18) 0.121(6) Uani 1 1 d . . .
H36A H 0.1439 0.9599 0.5421 0.181 Uiso 1 1 calc R . .
H36B H 0.0817 0.9756 0.6654 0.181 Uiso 1 1 calc R . .
H36C H 0.1016 0.9319 0.6604 0.181 Uiso 1 1 calc R . .
C37 C 0.2416(5) 0.66187(19) 0.3353(11) 0.036(2) Uani 1 1 d . . .
C38 C 0.2522(5) 0.6452(2) 0.4771(12) 0.043(2) Uani 1 1 d . . .
C39 C 0.2788(5) 0.6083(2) 0.4893(15) 0.057(3) Uani 1 1 d . . .
C40 C 0.2911(6) 0.5886(2) 0.3585(17) 0.066(3) Uani 1 1 d . . .
C41 C 0.2800(6) 0.6031(2) 0.2155(15) 0.063(3) Uani 1 1 d . . .
C42 C 0.2546(5) 0.6407(2) 0.2076(13) 0.052(3) Uani 1 1 d . . .
C43 C 0.0073(5) 0.90450(19) 0.1793(11) 0.034(2) Uani 1 1 d . . .
C44 C -0.0218(5) 0.9257(2) 0.2930(11) 0.042(2) Uani 1 1 d . . .
C45 C -0.0640(5) 0.9593(2) 0.2626(16) 0.060(3) Uani 1 1 d . . .
C46 C -0.0723(6) 0.9686(3) 0.1104(19) 0.073(4) Uani 1 1 d . . .
C47 C -0.0436(6) 0.9495(3) -0.0040(15) 0.069(3) Uani 1 1 d . . .
C48 C -0.0038(6) 0.9159(2) 0.0345(12) 0.051(3) Uani 1 1 d . . .
C49 C 0.2285(4) 0.7815(2) 0.5632(10) 0.037(2) Uani 1 1 d . . .
H49 H 0.2423 0.7575 0.5247 0.044 Uiso 1 1 calc R . .
C50 C 0.2579(5) 0.7920(2) 0.7024(9) 0.044(2) Uani 1 1 d . . .
H50 H 0.2903 0.7753 0.7596 0.053 Uiso 1 1 calc R . .
C51 C 0.2408(5) 0.8268(2) 0.7614(10) 0.045(2) Uani 1 1 d . . .
H51 H 0.2626 0.8350 0.8570 0.054 Uiso 1 1 calc R . .
C52 C 0.1911(5) 0.8493(2) 0.6771(10) 0.039(2) Uani 1 1 d . . .
H52 H 0.1763 0.8731 0.7154 0.047 Uiso 1 1 calc R . .
C53 C 0.1633(5) 0.83689(19) 0.5372(9) 0.034(2) Uani 1 1 d . . .
H53 H 0.1296 0.8529 0.4794 0.041 Uiso 1 1 calc R . .
C54 C 0.1338(5) 0.7404(2) -0.0070(10) 0.037(2) Uani 1 1 d . . .
H54 H 0.1603 0.7227 0.0566 0.045 Uiso 1 1 calc R . .
C55 C 0.1151(5) 0.7302(2) -0.1541(11) 0.043(2) Uani 1 1 d . . .
H55 H 0.1288 0.7059 -0.1886 0.052 Uiso 1 1 calc R . .
C56 C 0.0780(5) 0.7532(2) -0.2526(12) 0.050(2) Uani 1 1 d . . .
H56 H 0.0672 0.7465 -0.3572 0.059 Uiso 1 1 calc R . .
C57 C 0.0563(5) 0.7876(3) -0.1903(10) 0.048(2) Uani 1 1 d . . .
H57 H 0.0265 0.8046 -0.2513 0.058 Uiso 1 1 calc R . .
C58 C 0.0776(4) 0.7975(2) -0.0405(10) 0.034(2) Uani 1 1 d . . .
H58 H 0.0639 0.8216 -0.0037 0.040 Uiso 1 1 calc R . .
C1S C 0.5000 1.0000 -0.0486(16) 0.030(4) Uani 0.70 2 d SP . .
H1S1 H 0.4530 0.9987 -0.1163 0.035 Uiso 0.35 1 calc PR . .
H1S2 H 0.5470 1.0013 -0.1163 0.035 Uiso 0.35 1 calc PR . .
Cl1S Cl 0.5049(2) 0.95962(7) 0.0633(4) 0.0665(11) Uani 0.70 1 d P . .
Co1 Co 0.14743(6) 0.78846(2) 0.26658(12) 0.0272(3) Uani 1 1 d . . .
F1 F 0.2388(3) 0.66380(12) 0.6094(7) 0.0582(14) Uani 1 1 d . . .
F2 F 0.2896(3) 0.59277(13) 0.6306(8) 0.0708(17) Uani 1 1 d . . .
F3 F 0.3152(4) 0.55263(12) 0.3683(9) 0.102(2) Uani 1 1 d . . .
F4 F 0.2912(4) 0.58412(16) 0.0836(8) 0.103(2) Uani 1 1 d . . .
F5 F 0.2444(3) 0.65500(13) 0.0639(7) 0.0661(16) Uani 1 1 d . . .
F6 F -0.0158(3) 0.91621(13) 0.4440(7) 0.0680(16) Uani 1 1 d . . .
F7 F -0.0927(4) 0.97927(14) 0.3815(9) 0.091(2) Uani 1 1 d . . .
F8 F -0.1124(3) 1.00151(14) 0.0849(9) 0.103(2) Uani 1 1 d . . .
F9 F -0.0543(4) 0.95985(18) -0.1485(9) 0.109(2) Uani 1 1 d . . .
F10 F 0.0230(4) 0.89603(15) -0.0877(7) 0.0779(17) Uani 1 1 d . . .
N1 N 0.2472(3) 0.76572(13) 0.2364(8) 0.0299(16) Uani 1 1 d . . .
N2 N 0.1034(4) 0.74374(13) 0.3391(7) 0.0271(16) Uani 1 1 d . . .
N3 N 0.0454(3) 0.80519(14) 0.3012(7) 0.0261(16) Uani 1 1 d . . .
N4 N 0.1789(3) 0.83654(14) 0.1996(7) 0.0265(16) Uani 1 1 d . . .
N5 N 0.1814(4) 0.80286(14) 0.4767(7) 0.0303(17) Uani 1 1 d . . .
N6 N 0.1168(3) 0.77438(16) 0.0546(8) 0.0351(18) Uani 1 1 d . . .
O1 O 0.4086(3) 0.87021(12) 0.3757(6) 0.0299(13) Uani 1 1 d . . .
O2 O 0.3655(3) 0.98182(14) 0.7152(8) 0.0659(19) Uani 1 1 d . . .
O3 O 0.3070(4) 0.94856(15) 0.4835(8) 0.0599(18) Uani 1 1 d . . .
O4 O 0.2502(3) 0.93593(12) 0.7387(8) 0.0582(17) Uani 1 1 d . . .
P1 P 0.32825(14) 0.94741(5) 0.6581(3) 0.0488(7) 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
C1 C19 1.386(10) . ?
C1 C2 1.403(9) . ?
C1 C20 1.498(10) . ?
C2 N1 1.364(8) . ?
C2 C3 1.431(10) . ?
C3 C4 1.348(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.430(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(10) . ?
C5 N1 1.419(8) . ?
C6 C7 1.413(10) . ?
C6 C37 1.509(10) . ?
C7 N2 1.370(8) . ?
C7 C8 1.405(10) . ?
C8 C9 1.356(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(9) . ?
C9 H9 0.9500 . ?
C10 N2 1.355(9) . ?
C10 C11 1.435(10) . ?
C11 N3 1.371(8) . ?
C11 C12 1.403(10) . ?
C12 C13 1.387(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(10) . ?
C13 H13 0.9500 . ?
C14 N3 1.374(8) . ?
C14 C15 1.449(10) . ?
C15 C16 1.364(10) . ?
C15 C43 1.511(10) . ?
C16 N4 1.398(8) . ?
C16 C17 1.436(10) . ?
C17 C18 1.309(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.456(9) . ?
C18 H18 0.9500 . ?
C19 N4 1.370(9) . ?
C20 C25 1.367(10) . ?
C20 C21 1.373(11) . ?
C21 C22 1.401(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.353(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(10) . ?
C24 C27 1.426(10) . ?
C25 O1 1.370(9) . ?
C26 C27 1.376(11) . ?
C26 C31 1.385(11) . ?
C26 O1 1.403(8) . ?
C27 C28 1.414(11) . ?
C28 C29 1.378(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.480(11) . ?
C32 P1 1.803(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O3 1.455(11) . ?
C33 C34 1.468(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.432(16) . ?
C35 O4 1.470(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.355(12) . ?
C37 C38 1.372(12) . ?
C38 F1 1.340(10) . ?
C38 C39 1.398(12) . ?
C39 C40 1.347(14) . ?
C39 F2 1.352(11) . ?
C40 C41 1.350(14) . ?
C40 F3 1.353(9) . ?
C41 F4 1.338(11) . ?
C41 C42 1.416(12) . ?
C42 F5 1.352(10) . ?
C43 C48 1.326(11) . ?
C43 C44 1.334(10) . ?
C44 F6 1.348(9) . ?
C44 C45 1.427(12) . ?
C45 F7 1.340(11) . ?
C45 C46 1.360(16) . ?
C46 C47 1.295(15) . ?
C46 F8 1.379(11) . ?
C47 F9 1.312(12) . ?
C47 C48 1.418(13) . ?
C48 F10 1.350(10) . ?
C49 N5 1.335(9) . ?
C49 C50 1.352(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.369(10) . ?
C52 H52 0.9500 . ?
C53 N5 1.361(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.357(11) . ?
C54 N6 1.360(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.341(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(11) . ?
C57 H57 0.9500 . ?
C58 N6 1.342(9) . ?
C58 H58 0.9500 . ?
C1S Cl1S 1.740(8) . ?
C1S Cl1S 1.740(8) 2_675 ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Co1 N3 1.857(6) . ?
Co1 N2 1.875(5) . ?
Co1 N4 1.893(5) . ?
Co1 N1 1.898(6) . ?
Co1 N6 1.965(7) . ?
Co1 N5 1.969(6) . ?
O2 P1 1.470(6) . ?
O3 P1 1.547(7) . ?
O4 P1 1.552(6) . ?

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
C19 C1 C2 124.8(7) . . ?
C19 C1 C20 119.2(6) . . ?
C2 C1 C20 116.0(6) . . ?
N1 C2 C1 124.0(6) . . ?
N1 C2 C3 107.7(6) . . ?
C1 C2 C3 128.3(7) . . ?
C4 C3 C2 108.6(7) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C3 C4 C5 108.8(7) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
C6 C5 N1 125.0(7) . . ?
C6 C5 C4 129.0(7) . . ?
N1 C5 C4 106.0(6) . . ?
C5 C6 C7 125.5(6) . . ?
C5 C6 C37 117.1(7) . . ?
C7 C6 C37 117.3(6) . . ?
N2 C7 C8 107.1(7) . . ?
N2 C7 C6 118.9(6) . . ?
C8 C7 C6 134.0(6) . . ?
C9 C8 C7 108.4(6) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
C8 C9 C10 107.1(7) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
N2 C10 C9 108.3(6) . . ?
N2 C10 C11 111.2(6) . . ?
C9 C10 C11 140.4(8) . . ?
N3 C11 C12 108.9(6) . . ?
N3 C11 C10 111.7(6) . . ?
C12 C11 C10 139.4(7) . . ?
C13 C12 C11 106.8(7) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 107.8(6) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
N3 C14 C13 108.6(6) . . ?
N3 C14 C15 117.6(7) . . ?
C13 C14 C15 133.7(6) . . ?
C16 C15 C14 125.1(6) . . ?
C16 C15 C43 119.0(6) . . ?
C14 C15 C43 115.8(7) . . ?
C15 C16 N4 124.6(6) . . ?
C15 C16 C17 128.9(6) . . ?
N4 C16 C17 106.4(7) . . ?
C18 C17 C16 110.0(7) . . ?
C18 C17 H17 125.0 . . ?
C16 C17 H17 125.0 . . ?
C17 C18 C19 107.7(7) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C1 125.3(6) . . ?
N4 C19 C18 107.6(6) . . ?
C1 C19 C18 127.0(7) . . ?
C25 C20 C21 115.2(8) . . ?
C25 C20 C1 122.0(7) . . ?
C21 C20 C1 122.7(7) . . ?
C20 C21 C22 122.2(8) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 120.6(8) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 C27 135.6(8) . . ?
C25 C24 C27 105.2(7) . . ?
C20 C25 O1 124.8(7) . . ?
C20 C25 C24 123.6(8) . . ?
O1 C25 C24 111.6(7) . . ?
C27 C26 C31 126.7(8) . . ?
C27 C26 O1 110.3(7) . . ?
C31 C26 O1 122.9(8) . . ?
C26 C27 C28 117.2(8) . . ?
C26 C27 C24 107.4(7) . . ?
C28 C27 C24 135.3(8) . . ?
C29 C28 C27 117.9(8) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C30 C29 C28 122.4(8) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C29 C30 C31 122.3(9) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C26 C31 C30 113.4(8) . . ?
C26 C31 C32 123.6(8) . . ?
C30 C31 C32 122.8(8) . . ?
C31 C32 P1 110.9(5) . . ?
C31 C32 H32A 109.5 . . ?
P1 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
O3 C33 C34 110.4(9) . . ?
O3 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
O3 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 O4 112.9(10) . . ?
C36 C35 H35A 109.0 . . ?
O4 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
O4 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 117.2(7) . . ?
C42 C37 C6 120.8(8) . . ?
C38 C37 C6 121.9(8) . . ?
F1 C38 C37 121.2(7) . . ?
F1 C38 C39 117.4(9) . . ?
C37 C38 C39 121.4(10) . . ?
C40 C39 F2 121.1(9) . . ?
C40 C39 C38 118.9(10) . . ?
F2 C39 C38 120.0(10) . . ?
C39 C40 C41 122.7(8) . . ?
C39 C40 F3 119.6(11) . . ?
C41 C40 F3 117.7(11) . . ?
F4 C41 C40 124.1(8) . . ?
F4 C41 C42 119.0(11) . . ?
C40 C41 C42 116.9(9) . . ?
F5 C42 C37 120.7(7) . . ?
F5 C42 C41 116.4(9) . . ?
C37 C42 C41 122.9(10) . . ?
C48 C43 C44 117.6(8) . . ?
C48 C43 C15 120.7(8) . . ?
C44 C43 C15 121.7(8) . . ?
C43 C44 F6 122.6(7) . . ?
C43 C44 C45 122.1(9) . . ?
F6 C44 C45 115.3(9) . . ?
F7 C45 C46 124.7(10) . . ?
F7 C45 C44 119.5(11) . . ?
C46 C45 C44 115.8(10) . . ?
C47 C46 C45 124.5(10) . . ?
C47 C46 F8 121.0(12) . . ?
C45 C46 F8 114.4(13) . . ?
C46 C47 F9 121.4(11) . . ?
C46 C47 C48 116.7(10) . . ?
F9 C47 C48 121.9(12) . . ?
C43 C48 F10 121.6(8) . . ?
C43 C48 C47 123.3(10) . . ?
F10 C48 C47 115.2(10) . . ?
N5 C49 C50 124.0(7) . . ?
N5 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C49 C50 C51 120.0(8) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 117.7(8) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C53 C52 C51 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
N5 C53 C52 123.3(8) . . ?
N5 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
C55 C54 N6 123.7(8) . . ?
C55 C54 H54 118.1 . . ?
N6 C54 H54 118.1 . . ?
C56 C55 C54 122.5(8) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C57 115.0(9) . . ?
C55 C56 H56 122.5 . . ?
C57 C56 H56 122.5 . . ?
C58 C57 C56 121.1(9) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
N6 C58 C57 122.7(8) . . ?
N6 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
Cl1S C1S Cl1S 112.7(8) . 2_675 ?
Cl1S C1S H1S1 109.1 . . ?
Cl1S C1S H1S1 109.1 2_675 . ?
Cl1S C1S H1S2 109.1 . . ?
Cl1S C1S H1S2 109.1 2_675 . ?
H1S1 C1S H1S2 107.8 . . ?
N3 Co1 N2 81.4(3) . . ?
N3 Co1 N4 91.1(2) . . ?
N2 Co1 N4 172.4(3) . . ?
N3 Co1 N1 173.3(2) . . ?
N2 Co1 N1 92.0(3) . . ?
N4 Co1 N1 95.5(2) . . ?
N3 Co1 N6 89.1(3) . . ?
N2 Co1 N6 89.1(3) . . ?
N4 Co1 N6 91.4(2) . . ?
N1 Co1 N6 89.9(3) . . ?
N3 Co1 N5 92.4(3) . . ?
N2 Co1 N5 91.9(2) . . ?
N4 Co1 N5 87.7(2) . . ?
N1 Co1 N5 88.7(3) . . ?
N6 Co1 N5 178.3(3) . . ?
C2 N1 C5 108.9(6) . . ?
C2 N1 Co1 125.5(4) . . ?
C5 N1 Co1 125.4(5) . . ?
C10 N2 C7 108.8(6) . . ?
C10 N2 Co1 118.0(4) . . ?
C7 N2 Co1 133.1(6) . . ?
C11 N3 C14 107.9(6) . . ?
C11 N3 Co1 117.6(4) . . ?
C14 N3 Co1 134.0(5) . . ?
C19 N4 C16 108.2(6) . . ?
C19 N4 Co1 124.5(4) . . ?
C16 N4 Co1 127.2(5) . . ?
C49 N5 C53 115.7(7) . . ?
C49 N5 Co1 122.7(5) . . ?
C53 N5 Co1 121.4(5) . . ?
C58 N6 C54 114.8(7) . . ?
C58 N6 Co1 122.7(5) . . ?
C54 N6 Co1 122.4(6) . . ?
C25 O1 C26 105.4(6) . . ?
C33 O3 P1 123.7(6) . . ?
C35 O4 P1 121.1(5) . . ?
O2 P1 O3 113.8(4) . . ?
O2 P1 O4 116.1(4) . . ?
O3 P1 O4 104.1(4) . . ?
O2 P1 C32 113.8(4) . . ?
O3 P1 C32 105.7(4) . . ?
O4 P1 C32 101.9(3) . . ?

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
C19 C1 C2 N1 -2.7(12) . . . . ?
C20 C1 C2 N1 174.7(7) . . . . ?
C19 C1 C2 C3 179.2(7) . . . . ?
C20 C1 C2 C3 -3.4(11) . . . . ?
N1 C2 C3 C4 -0.4(9) . . . . ?
C1 C2 C3 C4 177.9(8) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C3 C4 C5 C6 -176.3(9) . . . . ?
C3 C4 C5 N1 1.6(10) . . . . ?
N1 C5 C6 C7 -1.3(13) . . . . ?
C4 C5 C6 C7 176.3(8) . . . . ?
N1 C5 C6 C37 176.5(7) . . . . ?
C4 C5 C6 C37 -6.0(13) . . . . ?
C5 C6 C7 N2 1.1(12) . . . . ?
C37 C6 C7 N2 -176.6(6) . . . . ?
C5 C6 C7 C8 179.2(8) . . . . ?
C37 C6 C7 C8 1.5(13) . . . . ?
N2 C7 C8 C9 4.2(8) . . . . ?
C6 C7 C8 C9 -174.1(8) . . . . ?
C7 C8 C9 C10 -4.5(9) . . . . ?
C8 C9 C10 N2 3.1(9) . . . . ?
C8 C9 C10 C11 178.4(9) . . . . ?
N2 C10 C11 N3 -2.6(9) . . . . ?
C9 C10 C11 N3 -177.7(9) . . . . ?
N2 C10 C11 C12 176.1(9) . . . . ?
C9 C10 C11 C12 0.9(18) . . . . ?
N3 C11 C12 C13 2.8(9) . . . . ?
C10 C11 C12 C13 -175.9(9) . . . . ?
C11 C12 C13 C14 -2.7(10) . . . . ?
C12 C13 C14 N3 1.6(10) . . . . ?
C12 C13 C14 C15 177.9(8) . . . . ?
N3 C14 C15 C16 0.0(12) . . . . ?
C13 C14 C15 C16 -176.0(9) . . . . ?
N3 C14 C15 C43 178.7(7) . . . . ?
C13 C14 C15 C43 2.7(13) . . . . ?
C14 C15 C16 N4 2.9(12) . . . . ?
C43 C15 C16 N4 -175.7(7) . . . . ?
C14 C15 C16 C17 -173.4(8) . . . . ?
C43 C15 C16 C17 8.0(12) . . . . ?
C15 C16 C17 C18 177.4(8) . . . . ?
N4 C16 C17 C18 0.5(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C2 C1 C19 N4 0.1(12) . . . . ?
C20 C1 C19 N4 -177.2(7) . . . . ?
C2 C1 C19 C18 -176.9(7) . . . . ?
C20 C1 C19 C18 5.8(11) . . . . ?
C17 C18 C19 N4 -0.2(9) . . . . ?
C17 C18 C19 C1 177.2(7) . . . . ?
C19 C1 C20 C25 68.9(10) . . . . ?
C2 C1 C20 C25 -108.6(8) . . . . ?
C19 C1 C20 C21 -109.3(8) . . . . ?
C2 C1 C20 C21 73.2(9) . . . . ?
C25 C20 C21 C22 1.8(10) . . . . ?
C1 C20 C21 C22 -179.8(7) . . . . ?
C20 C21 C22 C23 -1.8(12) . . . . ?
C21 C22 C23 C24 1.9(11) . . . . ?
C22 C23 C24 C25 -2.2(11) . . . . ?
C22 C23 C24 C27 179.7(8) . . . . ?
C21 C20 C25 O1 179.3(6) . . . . ?
C1 C20 C25 O1 1.0(10) . . . . ?
C21 C20 C25 C24 -2.2(10) . . . . ?
C1 C20 C25 C24 179.5(6) . . . . ?
C23 C24 C25 C20 2.5(11) . . . . ?
C27 C24 C25 C20 -178.9(6) . . . . ?
C23 C24 C25 O1 -178.9(6) . . . . ?
C27 C24 C25 O1 -0.3(7) . . . . ?
C31 C26 C27 C28 -2.4(12) . . . . ?
O1 C26 C27 C28 179.3(6) . . . . ?
C31 C26 C27 C24 179.1(7) . . . . ?
O1 C26 C27 C24 0.8(8) . . . . ?
C23 C24 C27 C26 177.9(8) . . . . ?
C25 C24 C27 C26 -0.3(8) . . . . ?
C23 C24 C27 C28 -0.1(15) . . . . ?
C25 C24 C27 C28 -178.4(8) . . . . ?
C26 C27 C28 C29 3.3(11) . . . . ?
C24 C27 C28 C29 -178.7(8) . . . . ?
C27 C28 C29 C30 -2.7(12) . . . . ?
C28 C29 C30 C31 0.8(13) . . . . ?
C27 C26 C31 C30 0.5(11) . . . . ?
O1 C26 C31 C30 178.6(6) . . . . ?
C27 C26 C31 C32 176.1(7) . . . . ?
O1 C26 C31 C32 -5.9(11) . . . . ?
C29 C30 C31 C26 0.4(11) . . . . ?
C29 C30 C31 C32 -175.2(8) . . . . ?
C26 C31 C32 P1 -95.3(8) . . . . ?
C30 C31 C32 P1 79.8(9) . . . . ?
C5 C6 C37 C42 -71.9(10) . . . . ?
C7 C6 C37 C42 106.0(9) . . . . ?
C5 C6 C37 C38 111.3(9) . . . . ?
C7 C6 C37 C38 -70.8(10) . . . . ?
C42 C37 C38 F1 -178.4(8) . . . . ?
C6 C37 C38 F1 -1.4(12) . . . . ?
C42 C37 C38 C39 2.7(13) . . . . ?
C6 C37 C38 C39 179.6(8) . . . . ?
F1 C38 C39 C40 178.5(8) . . . . ?
C37 C38 C39 C40 -2.6(14) . . . . ?
F1 C38 C39 F2 0.3(12) . . . . ?
C37 C38 C39 F2 179.3(8) . . . . ?
F2 C39 C40 C41 179.2(9) . . . . ?
C38 C39 C40 C41 1.1(15) . . . . ?
F2 C39 C40 F3 -0.5(14) . . . . ?
C38 C39 C40 F3 -178.6(8) . . . . ?
C39 C40 C41 F4 -179.5(10) . . . . ?
F3 C40 C41 F4 0.2(15) . . . . ?
C39 C40 C41 C42 0.2(16) . . . . ?
F3 C40 C41 C42 179.9(8) . . . . ?
C38 C37 C42 F5 179.2(8) . . . . ?
C6 C37 C42 F5 2.3(13) . . . . ?
C38 C37 C42 C41 -1.4(13) . . . . ?
C6 C37 C42 C41 -178.4(8) . . . . ?
F4 C41 C42 F5 -0.9(13) . . . . ?
C40 C41 C42 F5 179.4(8) . . . . ?
F4 C41 C42 C37 179.7(8) . . . . ?
C40 C41 C42 C37 0.0(15) . . . . ?
C16 C15 C43 C48 68.4(11) . . . . ?
C14 C15 C43 C48 -110.4(9) . . . . ?
C16 C15 C43 C44 -110.5(9) . . . . ?
C14 C15 C43 C44 70.8(10) . . . . ?
C48 C43 C44 F6 178.2(8) . . . . ?
C15 C43 C44 F6 -2.9(13) . . . . ?
C48 C43 C44 C45 0.5(13) . . . . ?
C15 C43 C44 C45 179.4(7) . . . . ?
C43 C44 C45 F7 179.2(8) . . . . ?
F6 C44 C45 F7 1.3(11) . . . . ?
C43 C44 C45 C46 -0.4(13) . . . . ?
F6 C44 C45 C46 -178.2(8) . . . . ?
F7 C45 C46 C47 179.1(11) . . . . ?
C44 C45 C46 C47 -1.4(16) . . . . ?
F7 C45 C46 F8 1.4(14) . . . . ?
C44 C45 C46 F8 -179.1(7) . . . . ?
C45 C46 C47 F9 179.5(9) . . . . ?
F8 C46 C47 F9 -2.9(18) . . . . ?
C45 C46 C47 C48 2.8(18) . . . . ?
F8 C46 C47 C48 -179.7(8) . . . . ?
C44 C43 C48 F10 -179.4(8) . . . . ?
C15 C43 C48 F10 1.7(13) . . . . ?
C44 C43 C48 C47 1.0(14) . . . . ?
C15 C43 C48 C47 -177.9(9) . . . . ?
C46 C47 C48 C43 -2.6(17) . . . . ?
F9 C47 C48 C43 -179.3(9) . . . . ?
C46 C47 C48 F10 177.8(10) . . . . ?
F9 C47 C48 F10 1.0(15) . . . . ?
N5 C49 C50 C51 -1.3(13) . . . . ?
C49 C50 C51 C52 2.5(12) . . . . ?
C50 C51 C52 C53 -2.3(12) . . . . ?
C51 C52 C53 N5 0.9(12) . . . . ?
N6 C54 C55 C56 0.2(13) . . . . ?
C54 C55 C56 C57 -3.3(12) . . . . ?
C55 C56 C57 C58 4.5(12) . . . . ?
C56 C57 C58 N6 -2.9(12) . . . . ?
C1 C2 N1 C5 -176.9(7) . . . . ?
C3 C2 N1 C5 1.5(8) . . . . ?
C1 C2 N1 Co1 -0.9(11) . . . . ?
C3 C2 N1 Co1 177.5(5) . . . . ?
C6 C5 N1 C2 176.1(8) . . . . ?
C4 C5 N1 C2 -1.9(8) . . . . ?
C6 C5 N1 Co1 0.1(11) . . . . ?
C4 C5 N1 Co1 -177.9(6) . . . . ?
N3 Co1 N1 C2 178(2) . . . . ?
N2 Co1 N1 C2 -174.6(6) . . . . ?
N4 Co1 N1 C2 4.8(7) . . . . ?
N6 Co1 N1 C2 96.3(6) . . . . ?
N5 Co1 N1 C2 -82.7(6) . . . . ?
N3 Co1 N1 C5 -6(3) . . . . ?
N2 Co1 N1 C5 0.8(6) . . . . ?
N4 Co1 N1 C5 -179.8(6) . . . . ?
N6 Co1 N1 C5 -88.4(6) . . . . ?
N5 Co1 N1 C5 92.7(6) . . . . ?
C9 C10 N2 C7 -0.5(8) . . . . ?
C11 C10 N2 C7 -177.3(6) . . . . ?
C9 C10 N2 Co1 176.3(5) . . . . ?
C11 C10 N2 Co1 -0.5(8) . . . . ?
C8 C7 N2 C10 -2.2(8) . . . . ?
C6 C7 N2 C10 176.4(7) . . . . ?
C8 C7 N2 Co1 -178.4(5) . . . . ?
C6 C7 N2 Co1 0.2(10) . . . . ?
N3 Co1 N2 C10 2.3(5) . . . . ?
N4 Co1 N2 C10 7(2) . . . . ?
N1 Co1 N2 C10 -176.8(6) . . . . ?
N6 Co1 N2 C10 -86.9(5) . . . . ?
N5 Co1 N2 C10 94.4(5) . . . . ?
N3 Co1 N2 C7 178.2(7) . . . . ?
N4 Co1 N2 C7 -176.8(17) . . . . ?
N1 Co1 N2 C7 -1.0(7) . . . . ?
N6 Co1 N2 C7 88.9(7) . . . . ?
N5 Co1 N2 C7 -89.7(7) . . . . ?
C12 C11 N3 C14 -1.9(8) . . . . ?
C10 C11 N3 C14 177.2(6) . . . . ?
C12 C11 N3 Co1 -174.5(5) . . . . ?
C10 C11 N3 Co1 4.6(8) . . . . ?
C13 C14 N3 C11 0.2(9) . . . . ?
C15 C14 N3 C11 -176.8(7) . . . . ?
C13 C14 N3 Co1 171.0(6) . . . . ?
C15 C14 N3 Co1 -5.9(11) . . . . ?
N2 Co1 N3 C11 -3.9(5) . . . . ?
N4 Co1 N3 C11 176.8(5) . . . . ?
N1 Co1 N3 C11 3(3) . . . . ?
N6 Co1 N3 C11 85.4(5) . . . . ?
N5 Co1 N3 C11 -95.5(5) . . . . ?
N2 Co1 N3 C14 -174.1(7) . . . . ?
N4 Co1 N3 C14 6.6(7) . . . . ?
N1 Co1 N3 C14 -167(2) . . . . ?
N6 Co1 N3 C14 -84.8(7) . . . . ?
N5 Co1 N3 C14 94.3(7) . . . . ?
C1 C19 N4 C16 -176.9(7) . . . . ?
C18 C19 N4 C16 0.5(8) . . . . ?
C1 C19 N4 Co1 5.9(10) . . . . ?
C18 C19 N4 Co1 -176.7(5) . . . . ?
C15 C16 N4 C19 -177.7(7) . . . . ?
C17 C16 N4 C19 -0.6(8) . . . . ?
C15 C16 N4 Co1 -0.5(10) . . . . ?
C17 C16 N4 Co1 176.5(5) . . . . ?
N3 Co1 N4 C19 173.6(6) . . . . ?
N2 Co1 N4 C19 168.7(18) . . . . ?
N1 Co1 N4 C19 -7.1(6) . . . . ?
N6 Co1 N4 C19 -97.2(6) . . . . ?
N5 Co1 N4 C19 81.3(6) . . . . ?
N3 Co1 N4 C16 -3.1(6) . . . . ?
N2 Co1 N4 C16 -8(2) . . . . ?
N1 Co1 N4 C16 176.2(6) . . . . ?
N6 Co1 N4 C16 86.1(6) . . . . ?
N5 Co1 N4 C16 -95.4(6) . . . . ?
C50 C49 N5 C53 -0.2(11) . . . . ?
C50 C49 N5 Co1 174.5(6) . . . . ?
C52 C53 N5 C49 0.4(11) . . . . ?
C52 C53 N5 Co1 -174.3(6) . . . . ?
N3 Co1 N5 C49 138.7(6) . . . . ?
N2 Co1 N5 C49 57.3(6) . . . . ?
N4 Co1 N5 C49 -130.2(6) . . . . ?
N1 Co1 N5 C49 -34.7(6) . . . . ?
N6 Co1 N5 C49 -72(8) . . . . ?
N3 Co1 N5 C53 -46.9(6) . . . . ?
N2 Co1 N5 C53 -128.4(6) . . . . ?
N4 Co1 N5 C53 44.1(6) . . . . ?
N1 Co1 N5 C53 139.7(6) . . . . ?
N6 Co1 N5 C53 103(8) . . . . ?
C57 C58 N6 C54 -0.3(10) . . . . ?
C57 C58 N6 Co1 179.7(6) . . . . ?
C55 C54 N6 C58 1.6(11) . . . . ?
C55 C54 N6 Co1 -178.4(6) . . . . ?
N3 Co1 N6 C58 48.7(6) . . . . ?
N2 Co1 N6 C58 130.0(6) . . . . ?
N4 Co1 N6 C58 -42.4(6) . . . . ?
N1 Co1 N6 C58 -138.0(6) . . . . ?
N5 Co1 N6 C58 -101(8) . . . . ?
N3 Co1 N6 C54 -131.4(6) . . . . ?
N2 Co1 N6 C54 -50.0(6) . . . . ?
N4 Co1 N6 C54 137.5(6) . . . . ?
N1 Co1 N6 C54 42.0(6) . . . . ?
N5 Co1 N6 C54 79(8) . . . . ?
C20 C25 O1 C26 179.4(6) . . . . ?
C24 C25 O1 C26 0.8(7) . . . . ?
C27 C26 O1 C25 -1.0(7) . . . . ?
C31 C26 O1 C25 -179.3(7) . . . . ?
C34 C33 O3 P1 -128.8(7) . . . . ?
C36 C35 O4 P1 102.6(10) . . . . ?
C33 O3 P1 O2 31.2(8) . . . . ?
C33 O3 P1 O4 158.5(6) . . . . ?
C33 O3 P1 C32 -94.5(7) . . . . ?
C35 O4 P1 O2 50.6(10) . . . . ?
C35 O4 P1 O3 -75.3(9) . . . . ?
C35 O4 P1 C32 174.9(9) . . . . ?
C31 C32 P1 O2 -65.1(7) . . . . ?
C31 C32 P1 O3 60.6(7) . . . . ?
C31 C32 P1 O4 169.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        21.96
_diffrn_measured_fraction_theta_full 0.920
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.082
