# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_afh319
_database_code_depnum_ccdc_archive 'CCDC 1417565'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H121.50 Fe2 N3.50 O6'
_chemical_formula_weight         1400.06

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.5180(10)
_cell_length_b                   20.0893(13)
_cell_length_c                   26.9179(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.1755(9)
_cell_angle_gamma                90.00
_cell_volume                     8136.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.45

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3024
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8864
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      88(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 SMART APEX-II CCD'
_diffrn_measurement_method       'phi and omega'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87960
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         26.40
_reflns_number_total             16658
_reflns_number_gt                12735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX2'
_computing_cell_refinement       'Bruker SMART APEX2/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.
 The acetonitrile occupies a solvent void and was refined isotropically. 
;

_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)+(0.0423P)²+6.9956P] 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         16658
_refine_ls_number_parameters     916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
Fe1 Fe 0.222785(18) 0.786468(14) 0.030569(11) 0.01449(7) Uani 1 1 d . . .
Fe2 Fe 0.209892(18) 0.723422(14) -0.075001(11) 0.01350(7) Uani 1 1 d . . .
O1 O 0.34114(9) 0.81837(7) 0.06068(5) 0.0202(3) Uani 1 1 d . . .
O2 O 0.09818(9) 0.77176(7) 0.02549(5) 0.0180(3) Uani 1 1 d . . .
O3 O 0.15787(9) 0.63552(7) -0.09318(5) 0.0161(3) Uani 1 1 d . . .
O4 O 0.19962(9) 0.81923(7) -0.04061(5) 0.0155(3) Uani 1 1 d . . .
O5 O 0.23059(9) 0.76945(7) -0.13685(5) 0.0178(3) Uani 1 1 d . . .
O6 O 0.25187(9) 0.69869(7) 0.00560(5) 0.0149(3) Uani 1 1 d . . .
N1 N 0.21086(11) 0.81597(8) 0.10239(6) 0.0154(4) Uani 1 1 d . . .
N2 N 0.07916(11) 0.74702(8) -0.09894(6) 0.0140(3) Uani 1 1 d . . .
N3 N 0.34354(11) 0.72316(8) -0.06009(6) 0.0152(3) Uani 1 1 d . . .
C1 C 0.12938(13) 0.80463(10) 0.11198(8) 0.0159(4) Uani 1 1 d . . .
C2 C 0.06823(13) 0.77949(10) 0.06665(8) 0.0169(4) Uani 1 1 d . . .
C3 C -0.02062(13) 0.76319(10) 0.06744(8) 0.0181(4) Uani 1 1 d . . .
C4 C -0.04396(14) 0.77218(11) 0.11311(8) 0.0207(4) Uani 1 1 d . . .
H4A H -0.1031 0.7617 0.1142 0.025 Uiso 1 1 calc R . .
C5 C 0.01444(14) 0.79609(10) 0.15849(8) 0.0180(4) Uani 1 1 d . . .
C6 C 0.10011(14) 0.81181(10) 0.15761(8) 0.0172(4) Uani 1 1 d . . .
H6A H 0.1402 0.8277 0.1879 0.021 Uiso 1 1 calc R . .
C7 C -0.08509(14) 0.73689(12) 0.01893(8) 0.0228(5) Uani 1 1 d . . .
C8 C -0.04826(16) 0.67167(12) 0.00197(9) 0.0271(5) Uani 1 1 d . . .
H8A H 0.0086 0.6806 -0.0065 0.041 Uiso 1 1 calc R . .
H8B H -0.0907 0.6539 -0.0283 0.041 Uiso 1 1 calc R . .
H8C H -0.0393 0.6391 0.0299 0.041 Uiso 1 1 calc R . .
C9 C -0.09766(14) 0.79003(12) -0.02354(8) 0.0248(5) Uani 1 1 d . . .
H9A H -0.0404 0.7991 -0.0315 0.037 Uiso 1 1 calc R . .
H9B H -0.1205 0.8311 -0.0118 0.037 Uiso 1 1 calc R . .
H9C H -0.1400 0.7738 -0.0543 0.037 Uiso 1 1 calc R . .
C10 C -0.17645(15) 0.72157(14) 0.02853(9) 0.0340(6) Uani 1 1 d . . .
H10A H -0.1699 0.6885 0.0560 0.051 Uiso 1 1 calc R . .
H10B H -0.2158 0.7039 -0.0029 0.051 Uiso 1 1 calc R . .
H10C H -0.2021 0.7625 0.0386 0.051 Uiso 1 1 calc R . .
C11 C -0.02172(15) 0.80232(11) 0.20648(8) 0.0212(5) Uani 1 1 d . . .
C12 C -0.04949(18) 0.73299(12) 0.22151(10) 0.0322(6) Uani 1 1 d . . .
H12A H 0.0023 0.7034 0.2289 0.048 Uiso 1 1 calc R . .
H12B H -0.0954 0.7146 0.1932 0.048 Uiso 1 1 calc R . .
H12C H -0.0730 0.7369 0.2520 0.048 Uiso 1 1 calc R . .
C13 C 0.04678(15) 0.83091(12) 0.25272(8) 0.0257(5) Uani 1 1 d . . .
H13A H 0.0983 0.8012 0.2617 0.039 Uiso 1 1 calc R . .
H13B H 0.0198 0.8349 0.2819 0.039 Uiso 1 1 calc R . .
H13C H 0.0659 0.8749 0.2440 0.039 Uiso 1 1 calc R . .
C14 C -0.10329(15) 0.84865(12) 0.19517(9) 0.0287(5) Uani 1 1 d . . .
H14A H -0.1499 0.8297 0.1674 0.043 Uiso 1 1 calc R . .
H14B H -0.0862 0.8925 0.1849 0.043 Uiso 1 1 calc R . .
H14C H -0.1257 0.8532 0.2260 0.043 Uiso 1 1 calc R . .
C15 C 0.28829(13) 0.84004(10) 0.13390(8) 0.0179(4) Uani 1 1 d . . .
C16 C 0.35936(13) 0.84006(10) 0.10837(8) 0.0180(4) Uani 1 1 d . . .
C17 C 0.44557(14) 0.86236(11) 0.13453(9) 0.0224(5) Uani 1 1 d . . .
C18 C 0.45555(15) 0.88332(13) 0.18455(9) 0.0313(6) Uani 1 1 d . . .
H18A H 0.5125 0.8987 0.2026 0.038 Uiso 1 1 calc R . .
C19 C 0.38670(15) 0.88356(14) 0.21086(9) 0.0340(6) Uani 1 1 d . . .
C20 C 0.30374(14) 0.86258(12) 0.18473(8) 0.0254(5) Uani 1 1 d . . .
H20A H 0.2562 0.8633 0.2012 0.030 Uiso 1 1 calc R . .
C21 C 0.52323(14) 0.86077(12) 0.10826(9) 0.0262(5) Uani 1 1 d . . .
C22 C 0.54256(16) 0.78817(13) 0.09632(10) 0.0345(6) Uani 1 1 d . . .
H22A H 0.5613 0.7631 0.1284 0.052 Uiso 1 1 calc R . .
H22B H 0.5900 0.7871 0.0781 0.052 Uiso 1 1 calc R . .
H22C H 0.4887 0.7680 0.0749 0.052 Uiso 1 1 calc R . .
C23 C 0.60869(16) 0.89013(15) 0.14295(11) 0.0420(7) Uani 1 1 d . . .
H23A H 0.6270 0.8632 0.1741 0.063 Uiso 1 1 calc R . .
H23B H 0.5974 0.9359 0.1522 0.063 Uiso 1 1 calc R . .
H23C H 0.6560 0.8900 0.1246 0.063 Uiso 1 1 calc R . .
C24 C 0.50095(17) 0.90065(14) 0.05834(10) 0.0355(6) Uani 1 1 d . . .
H24A H 0.4503 0.8801 0.0342 0.053 Uiso 1 1 calc R . .
H24B H 0.5525 0.9010 0.0434 0.053 Uiso 1 1 calc R . .
H24C H 0.4857 0.9464 0.0655 0.053 Uiso 1 1 calc R . .
C25 C 0.40723(18) 0.9070(2) 0.26687(11) 0.0642(11) Uani 1 1 d . . .
C26 C 0.32389(18) 0.9068(2) 0.28822(11) 0.0700(12) Uani 1 1 d . . .
H26A H 0.2790 0.9365 0.2676 0.105 Uiso 1 1 calc R . .
H26B H 0.3397 0.9222 0.3238 0.105 Uiso 1 1 calc R . .
H26C H 0.3000 0.8615 0.2868 0.105 Uiso 1 1 calc R . .
C27 C 0.4428(3) 0.9783(3) 0.26997(17) 0.115(2) Uani 1 1 d . . .
H27A H 0.4973 0.9794 0.2578 0.172 Uiso 1 1 calc R . .
H27B H 0.4556 0.9937 0.3056 0.172 Uiso 1 1 calc R . .
H27C H 0.3981 1.0074 0.2485 0.172 Uiso 1 1 calc R . .
C28 C 0.4753(2) 0.8594(3) 0.30006(12) 0.107(2) Uani 1 1 d . . .
H28A H 0.5279 0.8564 0.2861 0.160 Uiso 1 1 calc R . .
H28B H 0.4487 0.8151 0.3000 0.160 Uiso 1 1 calc R . .
H28C H 0.4927 0.8763 0.3352 0.160 Uiso 1 1 calc R . .
C29 C 0.02404(13) 0.69549(10) -0.11616(7) 0.0141(4) Uani 1 1 d . . .
C30 C 0.07195(13) 0.63313(10) -0.11190(7) 0.0145(4) Uani 1 1 d . . .
C31 C 0.02441(14) 0.57296(10) -0.12786(8) 0.0171(4) Uani 1 1 d . . .
C32 C -0.06623(14) 0.57797(10) -0.14727(8) 0.0194(4) Uani 1 1 d . . .
H32A H -0.0981 0.5383 -0.1588 0.023 Uiso 1 1 calc R . .
C33 C -0.11543(13) 0.63843(10) -0.15123(8) 0.0170(4) Uani 1 1 d . . .
C34 C -0.06981(13) 0.69613(10) -0.13520(7) 0.0153(4) Uani 1 1 d . . .
H34A H -0.1013 0.7369 -0.1368 0.018 Uiso 1 1 calc R . .
C35 C 0.07341(14) 0.50617(10) -0.12348(8) 0.0212(5) Uani 1 1 d . . .
C36 C 0.01030(16) 0.44780(11) -0.14326(10) 0.0325(6) Uani 1 1 d . . .
H36A H -0.0182 0.4546 -0.1796 0.049 Uiso 1 1 calc R . .
H36B H -0.0353 0.4454 -0.1237 0.049 Uiso 1 1 calc R . .
H36C H 0.0442 0.4061 -0.1390 0.049 Uiso 1 1 calc R . .
C37 C 0.14386(15) 0.50849(11) -0.15479(9) 0.0266(5) Uani 1 1 d . . .
H37A H 0.1152 0.5189 -0.1906 0.040 Uiso 1 1 calc R . .
H37B H 0.1735 0.4652 -0.1529 0.040 Uiso 1 1 calc R . .
H37C H 0.1878 0.5429 -0.1408 0.040 Uiso 1 1 calc R . .
C38 C 0.11844(15) 0.49289(11) -0.06674(9) 0.0248(5) Uani 1 1 d . . .
H38A H 0.1618 0.5281 -0.0538 0.037 Uiso 1 1 calc R . .
H38B H 0.1488 0.4498 -0.0635 0.037 Uiso 1 1 calc R . .
H38C H 0.0734 0.4923 -0.0468 0.037 Uiso 1 1 calc R . .
C39 C -0.21726(14) 0.63863(11) -0.16985(8) 0.0204(5) Uani 1 1 d . . .
C40 C -0.25647(15) 0.63084(13) -0.12308(9) 0.0309(6) Uani 1 1 d . . .
H40A H -0.2344 0.5896 -0.1050 0.046 Uiso 1 1 calc R . .
H40B H -0.3215 0.6291 -0.1344 0.046 Uiso 1 1 calc R . .
H40C H -0.2386 0.6688 -0.1000 0.046 Uiso 1 1 calc R . .
C41 C -0.25105(15) 0.70361(12) -0.19817(11) 0.0331(6) Uani 1 1 d . . .
H41A H -0.2220 0.7103 -0.2263 0.050 Uiso 1 1 calc R . .
H41B H -0.2372 0.7411 -0.1742 0.050 Uiso 1 1 calc R . .
H41C H -0.3155 0.7008 -0.2121 0.050 Uiso 1 1 calc R . .
C42 C -0.25107(14) 0.58146(11) -0.20734(8) 0.0235(5) Uani 1 1 d . . .
H42A H -0.2233 0.5843 -0.2363 0.035 Uiso 1 1 calc R . .
H42B H -0.3158 0.5848 -0.2200 0.035 Uiso 1 1 calc R . .
H42C H -0.2358 0.5388 -0.1897 0.035 Uiso 1 1 calc R . .
C43 C 0.06157(13) 0.81469(10) -0.10170(7) 0.0142(4) Uani 1 1 d . . .
C44 C 0.13007(13) 0.85336(10) -0.06971(7) 0.0154(4) Uani 1 1 d . . .
C45 C 0.12482(14) 0.92344(10) -0.07124(8) 0.0188(4) Uani 1 1 d . . .
C46 C 0.04831(14) 0.95106(10) -0.10262(8) 0.0195(4) Uani 1 1 d . . .
H46A H 0.0421 0.9981 -0.1024 0.023 Uiso 1 1 calc R . .
C47 C -0.02021(13) 0.91413(10) -0.13453(8) 0.0169(4) Uani 1 1 d . . .
C48 C -0.01137(13) 0.84582(10) -0.13465(8) 0.0160(4) Uani 1 1 d . . .
H48A H -0.0550 0.8197 -0.1572 0.019 Uiso 1 1 calc R . .
C49 C 0.19938(15) 0.96799(11) -0.03984(9) 0.0238(5) Uani 1 1 d . . .
C50 C 0.18433(18) 1.04185(12) -0.05544(11) 0.0395(7) Uani 1 1 d . . .
H50A H 0.1296 1.0577 -0.0474 0.059 Uiso 1 1 calc R . .
H50B H 0.1792 1.0463 -0.0923 0.059 Uiso 1 1 calc R . .
H50C H 0.2347 1.0684 -0.0365 0.059 Uiso 1 1 calc R . .
C51 C 0.19887(19) 0.96252(13) 0.01680(9) 0.0368(6) Uani 1 1 d . . .
H51A H 0.2116 0.9165 0.0283 0.055 Uiso 1 1 calc R . .
H51B H 0.1403 0.9755 0.0212 0.055 Uiso 1 1 calc R . .
H51C H 0.2443 0.9921 0.0371 0.055 Uiso 1 1 calc R . .
C52 C 0.29046(16) 0.94840(12) -0.04807(10) 0.0326(6) Uani 1 1 d . . .
H52A H 0.3038 0.9022 -0.0371 0.049 Uiso 1 1 calc R . .
H52B H 0.3362 0.9779 -0.0279 0.049 Uiso 1 1 calc R . .
H52C H 0.2895 0.9526 -0.0845 0.049 Uiso 1 1 calc R . .
C53 C -0.10194(14) 0.94947(10) -0.16754(8) 0.0193(4) Uani 1 1 d . . .
C54 C -0.07393(17) 1.00795(13) -0.19611(10) 0.0351(6) Uani 1 1 d . . .
H54A H -0.0431 1.0411 -0.1714 0.053 Uiso 1 1 calc R . .
H54B H -0.1267 1.0282 -0.2186 0.053 Uiso 1 1 calc R . .
H54C H -0.0340 0.9921 -0.2167 0.053 Uiso 1 1 calc R . .
C55 C -0.15992(18) 0.90314(13) -0.20742(11) 0.0395(7) Uani 1 1 d . . .
H55A H -0.1247 0.8855 -0.2301 0.059 Uiso 1 1 calc R . .
H55B H -0.2107 0.9281 -0.2277 0.059 Uiso 1 1 calc R . .
H55C H -0.1814 0.8662 -0.1899 0.059 Uiso 1 1 calc R . .
C56 C -0.15829(17) 0.97576(15) -0.13222(10) 0.0402(7) Uani 1 1 d . . .
H56A H -0.1233 1.0077 -0.1079 0.060 Uiso 1 1 calc R . .
H56B H -0.1761 0.9385 -0.1134 0.060 Uiso 1 1 calc R . .
H56C H -0.2114 0.9978 -0.1528 0.060 Uiso 1 1 calc R . .
C57 C 0.37871(13) 0.76459(10) -0.08932(8) 0.0162(4) Uani 1 1 d . . .
C58 C 0.31151(13) 0.78991(10) -0.13228(8) 0.0163(4) Uani 1 1 d . . .
C59 C 0.33587(14) 0.83632(10) -0.16678(8) 0.0172(4) Uani 1 1 d . . .
C60 C 0.42362(14) 0.85507(10) -0.15602(8) 0.0195(4) Uani 1 1 d . . .
H60A H 0.4408 0.8857 -0.1787 0.023 Uiso 1 1 calc R . .
C61 C 0.49099(14) 0.83204(10) -0.11326(8) 0.0189(4) Uani 1 1 d . . .
C62 C 0.46814(14) 0.78741(10) -0.08030(8) 0.0186(4) Uani 1 1 d . . .
H62A H 0.5118 0.7717 -0.0515 0.022 Uiso 1 1 calc R . .
C63 C 0.26627(15) 0.86278(11) -0.21310(8) 0.0213(5) Uani 1 1 d . . .
C64 C 0.18935(16) 0.89770(13) -0.19637(9) 0.0319(6) Uani 1 1 d . . .
H64A H 0.1620 0.8665 -0.1768 0.048 Uiso 1 1 calc R . .
H64B H 0.1447 0.9125 -0.2268 0.048 Uiso 1 1 calc R . .
H64C H 0.2125 0.9363 -0.1749 0.048 Uiso 1 1 calc R . .
C65 C 0.30606(16) 0.91365(11) -0.24355(9) 0.0260(5) Uani 1 1 d . . .
H65A H 0.3541 0.8927 -0.2558 0.039 Uiso 1 1 calc R . .
H65B H 0.3297 0.9515 -0.2214 0.039 Uiso 1 1 calc R . .
H65C H 0.2598 0.9292 -0.2729 0.039 Uiso 1 1 calc R . .
C66 C 0.23047(17) 0.80412(12) -0.24869(9) 0.0303(6) Uani 1 1 d . . .
H66A H 0.2791 0.7842 -0.2609 0.045 Uiso 1 1 calc R . .
H66B H 0.1843 0.8200 -0.2780 0.045 Uiso 1 1 calc R . .
H66C H 0.2051 0.7707 -0.2299 0.045 Uiso 1 1 calc R . .
C67 C 0.58543(14) 0.85888(11) -0.10596(9) 0.0247(5) Uani 1 1 d . . .
C68 C 0.6191(2) 0.8410(2) -0.15326(14) 0.0643(10) Uani 1 1 d . . .
H68A H 0.5808 0.8620 -0.1836 0.096 Uiso 1 1 calc R . .
H68B H 0.6177 0.7926 -0.1578 0.096 Uiso 1 1 calc R . .
H68C H 0.6801 0.8571 -0.1487 0.096 Uiso 1 1 calc R . .
C69 C 0.64973(17) 0.82941(16) -0.05906(13) 0.0516(8) Uani 1 1 d . . .
H69A H 0.6302 0.8411 -0.0282 0.077 Uiso 1 1 calc R . .
H69B H 0.7094 0.8473 -0.0564 0.077 Uiso 1 1 calc R . .
H69C H 0.6509 0.7809 -0.0624 0.077 Uiso 1 1 calc R . .
C70 C 0.5847(2) 0.93410(14) -0.10000(14) 0.0556(9) Uani 1 1 d . . .
H70A H 0.5659 0.9455 -0.0689 0.083 Uiso 1 1 calc R . .
H70B H 0.5433 0.9537 -0.1298 0.083 Uiso 1 1 calc R . .
H70C H 0.6446 0.9516 -0.0975 0.083 Uiso 1 1 calc R . .
C71 C 0.38814(13) 0.68542(10) -0.01814(8) 0.0156(4) Uani 1 1 d . . .
C72 C 0.33436(13) 0.67012(10) 0.01592(8) 0.0152(4) Uani 1 1 d . . .
C73 C 0.36579(13) 0.62578(10) 0.05671(8) 0.0167(4) Uani 1 1 d . . .
C74 C 0.45270(14) 0.60262(10) 0.06329(8) 0.0186(4) Uani 1 1 d . . .
H74A H 0.4763 0.5749 0.0920 0.022 Uiso 1 1 calc R . .
C75 C 0.50756(13) 0.61746(10) 0.03035(8) 0.0183(4) Uani 1 1 d . . .
C76 C 0.47337(13) 0.65846(10) -0.01110(8) 0.0171(4) Uani 1 1 d . . .
H76A H 0.5079 0.6683 -0.0349 0.021 Uiso 1 1 calc R . .
C77 C 0.30685(14) 0.60093(11) 0.09119(8) 0.0196(4) Uani 1 1 d . . .
C78 C 0.22505(15) 0.56544(12) 0.05800(9) 0.0274(5) Uani 1 1 d . . .
H78A H 0.2443 0.5272 0.0409 0.041 Uiso 1 1 calc R . .
H78B H 0.1918 0.5964 0.0322 0.041 Uiso 1 1 calc R . .
H78C H 0.1868 0.5500 0.0798 0.041 Uiso 1 1 calc R . .
C79 C 0.35634(15) 0.55104(11) 0.13122(8) 0.0246(5) Uani 1 1 d . . .
H79A H 0.3756 0.5130 0.1139 0.037 Uiso 1 1 calc R . .
H79B H 0.3166 0.5355 0.1521 0.037 Uiso 1 1 calc R . .
H79C H 0.4084 0.5727 0.1534 0.037 Uiso 1 1 calc R . .
C80 C 0.27542(18) 0.65873(12) 0.11970(9) 0.0324(6) Uani 1 1 d . . .
H80A H 0.2330 0.6862 0.0952 0.049 Uiso 1 1 calc R . .
H80B H 0.3266 0.6859 0.1366 0.049 Uiso 1 1 calc R . .
H80C H 0.2466 0.6409 0.1454 0.049 Uiso 1 1 calc R . .
C81 C 0.60257(14) 0.58936(11) 0.04129(8) 0.0208(5) Uani 1 1 d . . .
C82 C 0.63962(15) 0.59157(13) -0.00635(9) 0.0297(5) Uani 1 1 d . . .
H82A H 0.6420 0.6379 -0.0174 0.045 Uiso 1 1 calc R . .
H82B H 0.6010 0.5658 -0.0339 0.045 Uiso 1 1 calc R . .
H82C H 0.6996 0.5725 0.0018 0.045 Uiso 1 1 calc R . .
C83 C 0.66186(14) 0.63169(12) 0.08363(9) 0.0272(5) Uani 1 1 d . . .
H83A H 0.6616 0.6779 0.0720 0.041 Uiso 1 1 calc R . .
H83B H 0.7227 0.6144 0.0914 0.041 Uiso 1 1 calc R . .
H83C H 0.6391 0.6298 0.1145 0.041 Uiso 1 1 calc R . .
C84 C 0.60652(15) 0.51669(12) 0.05977(10) 0.0320(6) Uani 1 1 d . . .
H84A H 0.5658 0.4895 0.0341 0.048 Uiso 1 1 calc R . .
H84B H 0.5890 0.5145 0.0923 0.048 Uiso 1 1 calc R . .
H84C H 0.6672 0.4998 0.0646 0.048 Uiso 1 1 calc R . .
C2S C 0.4863(7) 0.7720(6) -0.2709(5) 0.035(2) Uiso 0.25 1 d P A 1
H2SA H 0.4273 0.7726 -0.2946 0.053 Uiso 0.25 1 calc PR A 1
H2SB H 0.4805 0.7793 -0.2358 0.053 Uiso 0.25 1 calc PR A 1
H2SC H 0.5144 0.7287 -0.2729 0.053 Uiso 0.25 1 calc PR A 1
C1S C 0.5422(10) 0.8256(6) -0.2851(5) 0.038(3) Uiso 0.25 1 d P A 1
N1S N 0.5899(9) 0.8675(7) -0.2926(5) 0.072(3) Uiso 0.25 1 d P A 1
C1SB C 0.5854(14) 0.8146(9) -0.2838(7) 0.074(5) Uiso 0.25 1 d P B 2
N1SB N 0.6560(18) 0.8273(13) -0.2852(10) 0.170(9) Uiso 0.25 1 d P B 2
C2SB C 0.4989(12) 0.7960(10) -0.2873(7) 0.078(5) Uiso 0.25 1 d P B 2
H2SD H 0.4660 0.8337 -0.2780 0.116 Uiso 0.25 1 calc PR B 2
H2SE H 0.4979 0.7588 -0.2638 0.116 Uiso 0.25 1 calc PR B 2
H2SF H 0.4711 0.7821 -0.3225 0.116 Uiso 0.25 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9266(14) . ?
Fe1 O2 1.9275(14) . ?
Fe1 O4 1.9739(14) . ?
Fe1 O6 1.9783(14) . ?
Fe1 N1 2.0733(17) . ?
Fe2 O3 1.9535(14) . ?
Fe2 O5 1.9978(14) . ?
Fe2 N3 2.0137(17) . ?
Fe2 N2 2.0287(16) . ?
Fe2 O4 2.1585(14) . ?
Fe2 O6 2.1649(14) . ?
O1 C16 1.319(2) . ?
O2 C2 1.312(2) . ?
O3 C30 1.306(2) . ?
O4 C44 1.354(2) . ?
O5 C58 1.298(2) . ?
O6 C72 1.368(2) . ?
N1 C1 1.370(3) . ?
N1 C15 1.378(3) . ?
N2 C29 1.351(3) . ?
N2 C43 1.385(3) . ?
N3 C57 1.349(3) . ?
N3 C71 1.395(3) . ?
C1 C6 1.417(3) . ?
C1 C2 1.441(3) . ?
C2 C3 1.422(3) . ?
C3 C4 1.376(3) . ?
C3 C7 1.531(3) . ?
C4 C5 1.415(3) . ?
C5 C6 1.372(3) . ?
C5 C11 1.534(3) . ?
C7 C10 1.533(3) . ?
C7 C9 1.541(3) . ?
C7 C8 1.543(3) . ?
C11 C13 1.537(3) . ?
C11 C14 1.540(3) . ?
C11 C12 1.541(3) . ?
C15 C20 1.405(3) . ?
C15 C16 1.435(3) . ?
C16 C17 1.423(3) . ?
C17 C18 1.383(3) . ?
C17 C21 1.540(3) . ?
C18 C19 1.419(3) . ?
C19 C20 1.373(3) . ?
C19 C25 1.536(3) . ?
C21 C24 1.529(3) . ?
C21 C22 1.539(3) . ?
C21 C23 1.540(3) . ?
C25 C27 1.530(6) . ?
C25 C28 1.538(6) . ?
C25 C26 1.538(4) . ?
C29 C34 1.421(3) . ?
C29 C30 1.447(3) . ?
C30 C31 1.426(3) . ?
C31 C32 1.379(3) . ?
C31 C35 1.533(3) . ?
C32 C33 1.425(3) . ?
C33 C34 1.372(3) . ?
C33 C39 1.536(3) . ?
C35 C37 1.536(3) . ?
C35 C36 1.537(3) . ?
C35 C38 1.539(3) . ?
C39 C42 1.534(3) . ?
C39 C40 1.535(3) . ?
C39 C41 1.538(3) . ?
C43 C48 1.403(3) . ?
C43 C44 1.423(3) . ?
C44 C45 1.410(3) . ?
C45 C46 1.393(3) . ?
C45 C49 1.541(3) . ?
C46 C47 1.404(3) . ?
C47 C48 1.379(3) . ?
C47 C53 1.533(3) . ?
C49 C51 1.531(3) . ?
C49 C52 1.535(3) . ?
C49 C50 1.544(3) . ?
C53 C54 1.524(3) . ?
C53 C56 1.535(3) . ?
C53 C55 1.535(3) . ?
C57 C62 1.425(3) . ?
C57 C58 1.447(3) . ?
C58 C59 1.431(3) . ?
C59 C60 1.374(3) . ?
C59 C63 1.531(3) . ?
C60 C61 1.429(3) . ?
C61 C62 1.368(3) . ?
C61 C67 1.528(3) . ?
C63 C65 1.531(3) . ?
C63 C66 1.534(3) . ?
C63 C64 1.544(3) . ?
C67 C70 1.520(4) . ?
C67 C69 1.524(4) . ?
C67 C68 1.532(4) . ?
C71 C76 1.398(3) . ?
C71 C72 1.416(3) . ?
C72 C73 1.405(3) . ?
C73 C74 1.396(3) . ?
C73 C77 1.537(3) . ?
C74 C75 1.403(3) . ?
C75 C76 1.384(3) . ?
C75 C81 1.538(3) . ?
C77 C79 1.533(3) . ?
C77 C80 1.536(3) . ?
C77 C78 1.537(3) . ?
C81 C82 1.529(3) . ?
C81 C83 1.535(3) . ?
C81 C84 1.539(3) . ?
C2S C1S 1.490(17) . ?
C1S N1S 1.170(18) . ?
C1SB N1SB 1.13(3) . ?
C1SB C2SB 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 156.53(6) . . ?
O1 Fe1 O4 103.04(6) . . ?
O2 Fe1 O4 92.36(6) . . ?
O1 Fe1 O6 99.56(6) . . ?
O2 Fe1 O6 98.49(6) . . ?
O4 Fe1 O6 88.28(6) . . ?
O1 Fe1 N1 78.83(6) . . ?
O2 Fe1 N1 78.05(6) . . ?
O4 Fe1 N1 140.64(6) . . ?
O6 Fe1 N1 130.65(6) . . ?
O3 Fe2 O5 110.52(6) . . ?
O3 Fe2 N3 112.95(6) . . ?
O5 Fe2 N3 78.42(6) . . ?
O3 Fe2 N2 79.16(6) . . ?
O5 Fe2 N2 88.83(6) . . ?
N3 Fe2 N2 164.79(7) . . ?
O3 Fe2 O4 147.57(6) . . ?
O5 Fe2 O4 89.34(6) . . ?
N3 Fe2 O4 95.59(6) . . ?
N2 Fe2 O4 75.80(6) . . ?
O3 Fe2 O6 92.75(6) . . ?
O5 Fe2 O6 150.58(6) . . ?
N3 Fe2 O6 75.95(6) . . ?
N2 Fe2 O6 113.83(6) . . ?
O4 Fe2 O6 79.08(5) . . ?
C16 O1 Fe1 118.31(13) . . ?
C2 O2 Fe1 118.61(13) . . ?
C30 O3 Fe2 116.76(12) . . ?
C44 O4 Fe1 131.31(12) . . ?
C44 O4 Fe2 109.60(11) . . ?
Fe1 O4 Fe2 95.97(6) . . ?
C58 O5 Fe2 114.63(12) . . ?
C72 O6 Fe1 125.81(12) . . ?
C72 O6 Fe2 109.67(11) . . ?
Fe1 O6 Fe2 95.63(6) . . ?
C1 N1 C15 130.42(18) . . ?
C1 N1 Fe1 115.17(13) . . ?
C15 N1 Fe1 114.26(13) . . ?
C29 N2 C43 129.35(17) . . ?
C29 N2 Fe2 115.46(13) . . ?
C43 N2 Fe2 114.52(13) . . ?
C57 N3 C71 128.03(17) . . ?
C57 N3 Fe2 115.22(13) . . ?
C71 N3 Fe2 116.44(13) . . ?
N1 C1 C6 130.75(19) . . ?
N1 C1 C2 110.21(17) . . ?
C6 C1 C2 119.01(18) . . ?
O2 C2 C3 122.05(18) . . ?
O2 C2 C1 117.42(18) . . ?
C3 C2 C1 120.52(18) . . ?
C4 C3 C2 116.82(19) . . ?
C4 C3 C7 123.17(19) . . ?
C2 C3 C7 120.01(18) . . ?
C3 C4 C5 124.3(2) . . ?
C6 C5 C4 118.78(19) . . ?
C6 C5 C11 123.46(19) . . ?
C4 C5 C11 117.75(19) . . ?
C5 C6 C1 120.60(19) . . ?
C3 C7 C10 111.32(18) . . ?
C3 C7 C9 109.33(18) . . ?
C10 C7 C9 108.05(19) . . ?
C3 C7 C8 109.47(18) . . ?
C10 C7 C8 107.71(19) . . ?
C9 C7 C8 110.96(18) . . ?
C5 C11 C13 112.91(18) . . ?
C5 C11 C14 109.58(18) . . ?
C13 C11 C14 107.84(18) . . ?
C5 C11 C12 109.32(18) . . ?
C13 C11 C12 107.92(18) . . ?
C14 C11 C12 109.20(19) . . ?
N1 C15 C20 128.89(19) . . ?
N1 C15 C16 111.21(18) . . ?
C20 C15 C16 119.89(19) . . ?
O1 C16 C17 122.49(19) . . ?
O1 C16 C15 117.34(18) . . ?
C17 C16 C15 120.17(19) . . ?
C18 C17 C16 116.5(2) . . ?
C18 C17 C21 122.68(19) . . ?
C16 C17 C21 120.85(19) . . ?
C17 C18 C19 124.6(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C25 122.7(2) . . ?
C18 C19 C25 119.4(2) . . ?
C19 C20 C15 120.8(2) . . ?
C24 C21 C22 109.1(2) . . ?
C24 C21 C17 111.02(19) . . ?
C22 C21 C17 109.28(19) . . ?
C24 C21 C23 107.9(2) . . ?
C22 C21 C23 107.9(2) . . ?
C17 C21 C23 111.60(19) . . ?
C27 C25 C19 109.0(3) . . ?
C27 C25 C28 111.3(3) . . ?
C19 C25 C28 109.1(3) . . ?
C27 C25 C26 107.9(3) . . ?
C19 C25 C26 112.0(2) . . ?
C28 C25 C26 107.6(3) . . ?
N2 C29 C34 128.61(18) . . ?
N2 C29 C30 111.50(17) . . ?
C34 C29 C30 119.86(18) . . ?
O3 C30 C31 123.46(18) . . ?
O3 C30 C29 117.07(17) . . ?
C31 C30 C29 119.47(18) . . ?
C32 C31 C30 117.17(18) . . ?
C32 C31 C35 122.27(18) . . ?
C30 C31 C35 120.57(18) . . ?
C31 C32 C33 124.66(19) . . ?
C34 C33 C32 118.11(19) . . ?
C34 C33 C39 120.72(18) . . ?
C32 C33 C39 121.07(18) . . ?
C33 C34 C29 120.69(18) . . ?
C31 C35 C37 109.72(18) . . ?
C31 C35 C36 112.29(18) . . ?
C37 C35 C36 108.17(19) . . ?
C31 C35 C38 108.92(17) . . ?
C37 C35 C38 109.79(18) . . ?
C36 C35 C38 107.91(19) . . ?
C42 C39 C40 108.83(18) . . ?
C42 C39 C33 111.80(17) . . ?
C40 C39 C33 108.35(18) . . ?
C42 C39 C41 106.81(18) . . ?
C40 C39 C41 109.7(2) . . ?
C33 C39 C41 111.26(17) . . ?
N2 C43 C48 126.12(18) . . ?
N2 C43 C44 113.27(17) . . ?
C48 C43 C44 120.43(18) . . ?
O4 C44 C45 123.66(18) . . ?
O4 C44 C43 116.41(17) . . ?
C45 C44 C43 119.87(18) . . ?
C46 C45 C44 116.73(19) . . ?
C46 C45 C49 121.02(19) . . ?
C44 C45 C49 122.25(19) . . ?
C45 C46 C47 124.48(19) . . ?
C48 C47 C46 117.79(19) . . ?
C48 C47 C53 121.88(18) . . ?
C46 C47 C53 120.33(18) . . ?
C47 C48 C43 120.50(19) . . ?
C51 C49 C52 110.8(2) . . ?
C51 C49 C45 108.56(18) . . ?
C52 C49 C45 111.48(18) . . ?
C51 C49 C50 107.6(2) . . ?
C52 C49 C50 106.9(2) . . ?
C45 C49 C50 111.45(18) . . ?
C54 C53 C47 110.59(18) . . ?
C54 C53 C56 108.9(2) . . ?
C47 C53 C56 108.44(18) . . ?
C54 C53 C55 107.8(2) . . ?
C47 C53 C55 112.62(18) . . ?
C56 C53 C55 108.5(2) . . ?
N3 C57 C62 127.98(19) . . ?
N3 C57 C58 111.57(17) . . ?
C62 C57 C58 120.30(18) . . ?
O5 C58 C59 123.24(18) . . ?
O5 C58 C57 117.10(17) . . ?
C59 C58 C57 119.65(18) . . ?
C60 C59 C58 116.60(19) . . ?
C60 C59 C63 122.80(18) . . ?
C58 C59 C63 120.60(18) . . ?
C59 C60 C61 124.95(19) . . ?
C62 C61 C60 118.68(19) . . ?
C62 C61 C67 122.7(2) . . ?
C60 C61 C67 118.59(19) . . ?
C61 C62 C57 119.79(19) . . ?
C59 C63 C65 111.78(18) . . ?
C59 C63 C66 108.49(18) . . ?
C65 C63 C66 108.06(18) . . ?
C59 C63 C64 111.21(17) . . ?
C65 C63 C64 107.14(19) . . ?
C66 C63 C64 110.1(2) . . ?
C70 C67 C69 108.6(2) . . ?
C70 C67 C61 109.5(2) . . ?
C69 C67 C61 112.47(19) . . ?
C70 C67 C68 109.4(2) . . ?
C69 C67 C68 108.1(2) . . ?
C61 C67 C68 108.8(2) . . ?
N3 C71 C76 125.83(18) . . ?
N3 C71 C72 112.81(17) . . ?
C76 C71 C72 121.05(18) . . ?
O6 C72 C73 123.57(18) . . ?
O6 C72 C71 116.62(17) . . ?
C73 C72 C71 119.78(18) . . ?
C74 C73 C72 116.73(18) . . ?
C74 C73 C77 120.95(18) . . ?
C72 C73 C77 122.26(18) . . ?
C73 C74 C75 124.45(19) . . ?
C76 C75 C74 117.63(19) . . ?
C76 C75 C81 122.21(19) . . ?
C74 C75 C81 120.15(19) . . ?
C75 C76 C71 120.19(19) . . ?
C79 C77 C80 107.99(18) . . ?
C79 C77 C78 107.79(18) . . ?
C80 C77 C78 108.85(19) . . ?
C79 C77 C73 111.53(17) . . ?
C80 C77 C73 111.40(18) . . ?
C78 C77 C73 109.18(17) . . ?
C82 C81 C83 109.06(19) . . ?
C82 C81 C75 111.62(18) . . ?
C83 C81 C75 108.12(17) . . ?
C82 C81 C84 107.78(19) . . ?
C83 C81 C84 108.45(19) . . ?
C75 C81 C84 111.74(18) . . ?
N1S C1S C2S 175.1(14) . . ?
N1SB C1SB C2SB 174(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
O2 Fe1 O1 C16 11.8(3) . . . . ?
O4 Fe1 O1 C16 141.60(14) . . . . ?
O6 Fe1 O1 C16 -127.95(15) . . . . ?
N1 Fe1 O1 C16 1.85(14) . . . . ?
O1 Fe1 O2 C2 -16.4(3) . . . . ?
O4 Fe1 O2 C2 -147.88(14) . . . . ?
O6 Fe1 O2 C2 123.51(14) . . . . ?
N1 Fe1 O2 C2 -6.41(14) . . . . ?
O5 Fe2 O3 C30 -82.78(14) . . . . ?
N3 Fe2 O3 C30 -168.52(13) . . . . ?
N2 Fe2 O3 C30 1.83(13) . . . . ?
O4 Fe2 O3 C30 41.72(18) . . . . ?
O6 Fe2 O3 C30 115.58(13) . . . . ?
O1 Fe1 O4 C44 -129.81(16) . . . . ?
O2 Fe1 O4 C44 32.35(17) . . . . ?
O6 Fe1 O4 C44 130.77(16) . . . . ?
N1 Fe1 O4 C44 -41.6(2) . . . . ?
O1 Fe1 O4 Fe2 107.46(6) . . . . ?
O2 Fe1 O4 Fe2 -90.39(6) . . . . ?
O6 Fe1 O4 Fe2 8.04(5) . . . . ?
N1 Fe1 O4 Fe2 -164.33(8) . . . . ?
O3 Fe2 O4 C44 -67.62(16) . . . . ?
O5 Fe2 O4 C44 61.85(12) . . . . ?
N3 Fe2 O4 C44 140.16(12) . . . . ?
N2 Fe2 O4 C44 -27.10(12) . . . . ?
O6 Fe2 O4 C44 -145.35(12) . . . . ?
O3 Fe2 O4 Fe1 70.25(11) . . . . ?
O5 Fe2 O4 Fe1 -160.27(6) . . . . ?
N3 Fe2 O4 Fe1 -81.97(6) . . . . ?
N2 Fe2 O4 Fe1 110.77(7) . . . . ?
O6 Fe2 O4 Fe1 -7.47(5) . . . . ?
O3 Fe2 O5 C58 -125.53(13) . . . . ?
N3 Fe2 O5 C58 -15.15(14) . . . . ?
N2 Fe2 O5 C58 156.50(14) . . . . ?
O4 Fe2 O5 C58 80.70(14) . . . . ?
O6 Fe2 O5 C58 14.7(2) . . . . ?
O1 Fe1 O6 C72 8.28(15) . . . . ?
O2 Fe1 O6 C72 -156.65(14) . . . . ?
O4 Fe1 O6 C72 111.22(15) . . . . ?
N1 Fe1 O6 C72 -75.15(16) . . . . ?
O1 Fe1 O6 Fe2 -110.95(6) . . . . ?
O2 Fe1 O6 Fe2 84.12(6) . . . . ?
O4 Fe1 O6 Fe2 -8.01(5) . . . . ?
N1 Fe1 O6 Fe2 165.62(6) . . . . ?
O3 Fe2 O6 C72 87.82(12) . . . . ?
O5 Fe2 O6 C72 -55.29(18) . . . . ?
N3 Fe2 O6 C72 -25.15(12) . . . . ?
N2 Fe2 O6 C72 167.18(12) . . . . ?
O4 Fe2 O6 C72 -123.82(12) . . . . ?
O3 Fe2 O6 Fe1 -140.91(6) . . . . ?
O5 Fe2 O6 Fe1 75.98(12) . . . . ?
N3 Fe2 O6 Fe1 106.12(7) . . . . ?
N2 Fe2 O6 Fe1 -61.55(7) . . . . ?
O4 Fe2 O6 Fe1 7.45(5) . . . . ?
O1 Fe1 N1 C1 -177.76(15) . . . . ?
O2 Fe1 N1 C1 6.29(14) . . . . ?
O4 Fe1 N1 C1 85.24(16) . . . . ?
O6 Fe1 N1 C1 -84.69(15) . . . . ?
O1 Fe1 N1 C15 -1.65(14) . . . . ?
O2 Fe1 N1 C15 -177.60(15) . . . . ?
O4 Fe1 N1 C15 -98.65(15) . . . . ?
O6 Fe1 N1 C15 91.42(15) . . . . ?
O3 Fe2 N2 C29 -2.08(13) . . . . ?
O5 Fe2 N2 C29 109.08(14) . . . . ?
N3 Fe2 N2 C29 141.9(2) . . . . ?
O4 Fe2 N2 C29 -161.30(14) . . . . ?
O6 Fe2 N2 C29 -90.30(14) . . . . ?
O3 Fe2 N2 C43 -173.61(14) . . . . ?
O5 Fe2 N2 C43 -62.45(14) . . . . ?
N3 Fe2 N2 C43 -29.6(3) . . . . ?
O4 Fe2 N2 C43 27.17(13) . . . . ?
O6 Fe2 N2 C43 98.18(13) . . . . ?
O3 Fe2 N3 C57 122.44(14) . . . . ?
O5 Fe2 N3 C57 14.87(14) . . . . ?
N2 Fe2 N3 C57 -18.7(3) . . . . ?
O4 Fe2 N3 C57 -73.30(14) . . . . ?
O6 Fe2 N3 C57 -150.55(15) . . . . ?
O3 Fe2 N3 C71 -63.38(15) . . . . ?
O5 Fe2 N3 C71 -170.95(15) . . . . ?
N2 Fe2 N3 C71 155.5(2) . . . . ?
O4 Fe2 N3 C71 100.87(14) . . . . ?
O6 Fe2 N3 C71 23.63(13) . . . . ?
C15 N1 C1 C6 -2.5(4) . . . . ?
Fe1 N1 C1 C6 172.80(18) . . . . ?
C15 N1 C1 C2 179.56(19) . . . . ?
Fe1 N1 C1 C2 -5.1(2) . . . . ?
Fe1 O2 C2 C3 -173.56(15) . . . . ?
Fe1 O2 C2 C1 5.7(2) . . . . ?
N1 C1 C2 O2 0.0(3) . . . . ?
C6 C1 C2 O2 -178.19(18) . . . . ?
N1 C1 C2 C3 179.24(18) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
O2 C2 C3 C4 178.75(19) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
O2 C2 C3 C7 -1.1(3) . . . . ?
C1 C2 C3 C7 179.65(19) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C7 C3 C4 C5 179.7(2) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C3 C4 C5 C11 -179.1(2) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C11 C5 C6 C1 179.73(19) . . . . ?
N1 C1 C6 C5 -178.8(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C4 C3 C7 C10 -0.7(3) . . . . ?
C2 C3 C7 C10 179.1(2) . . . . ?
C4 C3 C7 C9 118.5(2) . . . . ?
C2 C3 C7 C9 -61.6(3) . . . . ?
C4 C3 C7 C8 -119.7(2) . . . . ?
C2 C3 C7 C8 60.2(3) . . . . ?
C6 C5 C11 C13 2.5(3) . . . . ?
C4 C5 C11 C13 -178.11(19) . . . . ?
C6 C5 C11 C14 122.8(2) . . . . ?
C4 C5 C11 C14 -57.9(3) . . . . ?
C6 C5 C11 C12 -117.6(2) . . . . ?
C4 C5 C11 C12 61.8(3) . . . . ?
C1 N1 C15 C20 -3.1(4) . . . . ?
Fe1 N1 C15 C20 -178.49(19) . . . . ?
C1 N1 C15 C16 176.58(19) . . . . ?
Fe1 N1 C15 C16 1.2(2) . . . . ?
Fe1 O1 C16 C17 177.71(16) . . . . ?
Fe1 O1 C16 C15 -1.8(2) . . . . ?
N1 C15 C16 O1 0.3(3) . . . . ?
C20 C15 C16 O1 180.00(19) . . . . ?
N1 C15 C16 C17 -179.24(19) . . . . ?
C20 C15 C16 C17 0.5(3) . . . . ?
O1 C16 C17 C18 -179.5(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
O1 C16 C17 C21 -1.3(3) . . . . ?
C15 C16 C17 C21 178.2(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C21 C17 C18 C19 -177.8(2) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C17 C18 C19 C25 178.9(3) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C25 C19 C20 C15 -178.4(3) . . . . ?
N1 C15 C20 C19 178.4(2) . . . . ?
C16 C15 C20 C19 -1.3(3) . . . . ?
C18 C17 C21 C24 -124.9(3) . . . . ?
C16 C17 C21 C24 57.0(3) . . . . ?
C18 C17 C21 C22 114.8(3) . . . . ?
C16 C17 C21 C22 -63.4(3) . . . . ?
C18 C17 C21 C23 -4.4(3) . . . . ?
C16 C17 C21 C23 177.4(2) . . . . ?
C20 C19 C25 C27 -121.8(3) . . . . ?
C18 C19 C25 C27 58.2(4) . . . . ?
C20 C19 C25 C28 116.4(3) . . . . ?
C18 C19 C25 C28 -63.6(4) . . . . ?
C20 C19 C25 C26 -2.5(5) . . . . ?
C18 C19 C25 C26 177.5(3) . . . . ?
C43 N2 C29 C34 -10.0(3) . . . . ?
Fe2 N2 C29 C34 179.95(16) . . . . ?
C43 N2 C29 C30 171.95(18) . . . . ?
Fe2 N2 C29 C30 1.9(2) . . . . ?
Fe2 O3 C30 C31 178.79(15) . . . . ?
Fe2 O3 C30 C29 -1.4(2) . . . . ?
N2 C29 C30 O3 -0.4(2) . . . . ?
C34 C29 C30 O3 -178.64(17) . . . . ?
N2 C29 C30 C31 179.43(17) . . . . ?
C34 C29 C30 C31 1.2(3) . . . . ?
O3 C30 C31 C32 -179.54(19) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
O3 C30 C31 C35 0.2(3) . . . . ?
C29 C30 C31 C35 -179.63(18) . . . . ?
C30 C31 C32 C33 -1.6(3) . . . . ?
C35 C31 C32 C33 178.6(2) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C31 C32 C33 C39 -175.6(2) . . . . ?
C32 C33 C34 C29 1.2(3) . . . . ?
C39 C33 C34 C29 177.60(18) . . . . ?
N2 C29 C34 C33 179.96(19) . . . . ?
C30 C29 C34 C33 -2.2(3) . . . . ?
C32 C31 C35 C37 120.7(2) . . . . ?
C30 C31 C35 C37 -59.0(3) . . . . ?
C32 C31 C35 C36 0.4(3) . . . . ?
C30 C31 C35 C36 -179.4(2) . . . . ?
C32 C31 C35 C38 -119.1(2) . . . . ?
C30 C31 C35 C38 61.2(2) . . . . ?
C34 C33 C39 C42 153.93(19) . . . . ?
C32 C33 C39 C42 -29.8(3) . . . . ?
C34 C33 C39 C40 -86.1(2) . . . . ?
C32 C33 C39 C40 90.1(2) . . . . ?
C34 C33 C39 C41 34.6(3) . . . . ?
C32 C33 C39 C41 -149.1(2) . . . . ?
C29 N2 C43 C48 -17.9(3) . . . . ?
Fe2 N2 C43 C48 152.16(16) . . . . ?
C29 N2 C43 C44 166.85(18) . . . . ?
Fe2 N2 C43 C44 -23.1(2) . . . . ?
Fe1 O4 C44 C45 89.2(2) . . . . ?
Fe2 O4 C44 C45 -153.48(16) . . . . ?
Fe1 O4 C44 C43 -93.7(2) . . . . ?
Fe2 O4 C44 C43 23.7(2) . . . . ?
N2 C43 C44 O4 -2.0(2) . . . . ?
C48 C43 C44 O4 -177.52(17) . . . . ?
N2 C43 C44 C45 175.29(18) . . . . ?
C48 C43 C44 C45 -0.2(3) . . . . ?
O4 C44 C45 C46 -179.20(18) . . . . ?
C43 C44 C45 C46 3.7(3) . . . . ?
O4 C44 C45 C49 0.6(3) . . . . ?
C43 C44 C45 C49 -176.45(19) . . . . ?
C44 C45 C46 C47 -3.9(3) . . . . ?
C49 C45 C46 C47 176.3(2) . . . . ?
C45 C46 C47 C48 0.3(3) . . . . ?
C45 C46 C47 C53 179.8(2) . . . . ?
C46 C47 C48 C43 3.4(3) . . . . ?
C53 C47 C48 C43 -176.08(18) . . . . ?
N2 C43 C48 C47 -178.41(19) . . . . ?
C44 C43 C48 C47 -3.5(3) . . . . ?
C46 C45 C49 C51 108.5(2) . . . . ?
C44 C45 C49 C51 -71.4(3) . . . . ?
C46 C45 C49 C52 -129.2(2) . . . . ?
C44 C45 C49 C52 50.9(3) . . . . ?
C46 C45 C49 C50 -9.9(3) . . . . ?
C44 C45 C49 C50 170.3(2) . . . . ?
C48 C47 C53 C54 -132.7(2) . . . . ?
C46 C47 C53 C54 47.8(3) . . . . ?
C48 C47 C53 C56 108.0(2) . . . . ?
C46 C47 C53 C56 -71.5(3) . . . . ?
C48 C47 C53 C55 -12.0(3) . . . . ?
C46 C47 C53 C55 168.4(2) . . . . ?
C71 N3 C57 C62 -9.9(3) . . . . ?
Fe2 N3 C57 C62 163.46(17) . . . . ?
C71 N3 C57 C58 174.54(18) . . . . ?
Fe2 N3 C57 C58 -12.1(2) . . . . ?
Fe2 O5 C58 C59 -165.51(15) . . . . ?
Fe2 O5 C58 C57 13.4(2) . . . . ?
N3 C57 C58 O5 -0.8(3) . . . . ?
C62 C57 C58 O5 -176.77(18) . . . . ?
N3 C57 C58 C59 178.11(18) . . . . ?
C62 C57 C58 C59 2.2(3) . . . . ?
O5 C58 C59 C60 177.82(19) . . . . ?
C57 C58 C59 C60 -1.1(3) . . . . ?
O5 C58 C59 C63 -2.3(3) . . . . ?
C57 C58 C59 C63 178.81(18) . . . . ?
C58 C59 C60 C61 -0.4(3) . . . . ?
C63 C59 C60 C61 179.77(19) . . . . ?
C59 C60 C61 C62 0.7(3) . . . . ?
C59 C60 C61 C67 -178.7(2) . . . . ?
C60 C61 C62 C57 0.4(3) . . . . ?
C67 C61 C62 C57 179.81(19) . . . . ?
N3 C57 C62 C61 -177.0(2) . . . . ?
C58 C57 C62 C61 -1.9(3) . . . . ?
C60 C59 C63 C65 -2.3(3) . . . . ?
C58 C59 C63 C65 177.85(19) . . . . ?
C60 C59 C63 C66 116.8(2) . . . . ?
C58 C59 C63 C66 -63.1(2) . . . . ?
C60 C59 C63 C64 -122.0(2) . . . . ?
C58 C59 C63 C64 58.1(3) . . . . ?
C62 C61 C67 C70 -119.8(3) . . . . ?
C60 C61 C67 C70 59.6(3) . . . . ?
C62 C61 C67 C69 1.0(3) . . . . ?
C60 C61 C67 C69 -179.6(2) . . . . ?
C62 C61 C67 C68 120.7(3) . . . . ?
C60 C61 C67 C68 -59.9(3) . . . . ?
C57 N3 C71 C76 -31.1(3) . . . . ?
Fe2 N3 C71 C76 155.59(17) . . . . ?
C57 N3 C71 C72 155.21(19) . . . . ?
Fe2 N3 C71 C72 -18.1(2) . . . . ?
Fe1 O6 C72 C73 93.4(2) . . . . ?
Fe2 O6 C72 C73 -153.83(16) . . . . ?
Fe1 O6 C72 C71 -88.7(2) . . . . ?
Fe2 O6 C72 C71 24.0(2) . . . . ?
N3 C71 C72 O6 -5.6(3) . . . . ?
C76 C71 C72 O6 -179.65(18) . . . . ?
N3 C71 C72 C73 172.31(18) . . . . ?
C76 C71 C72 C73 -1.7(3) . . . . ?
O6 C72 C73 C74 -177.85(18) . . . . ?
C71 C72 C73 C74 4.4(3) . . . . ?
O6 C72 C73 C77 5.0(3) . . . . ?
C71 C72 C73 C77 -172.81(18) . . . . ?
C72 C73 C74 C75 -4.0(3) . . . . ?
C77 C73 C74 C75 173.2(2) . . . . ?
C73 C74 C75 C76 0.8(3) . . . . ?
C73 C74 C75 C81 179.85(19) . . . . ?
C74 C75 C76 C71 2.2(3) . . . . ?
C81 C75 C76 C71 -176.91(19) . . . . ?
N3 C71 C76 C75 -174.90(19) . . . . ?
C72 C71 C76 C75 -1.7(3) . . . . ?
C74 C73 C77 C79 0.7(3) . . . . ?
C72 C73 C77 C79 177.73(19) . . . . ?
C74 C73 C77 C80 121.4(2) . . . . ?
C72 C73 C77 C80 -61.5(3) . . . . ?
C74 C73 C77 C78 -118.3(2) . . . . ?
C72 C73 C77 C78 58.7(3) . . . . ?
C76 C75 C81 C82 -19.6(3) . . . . ?
C74 C75 C81 C82 161.4(2) . . . . ?
C76 C75 C81 C83 100.4(2) . . . . ?
C74 C75 C81 C83 -78.7(2) . . . . ?
C76 C75 C81 C84 -140.3(2) . . . . ?
C74 C75 C81 C84 40.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_afh364
_database_code_depnum_ccdc_archive 'CCDC 1417566'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H120 Fe N3 O6 Zn'
_chemical_formula_weight         1389.04

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.5857(8)
_cell_length_b                   20.1236(11)
_cell_length_c                   26.8587(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.2326(7)
_cell_angle_gamma                90
_cell_volume                     8165.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.96

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             2996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8463
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87548
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.279
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16711
_reflns_number_gt                13510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 2011.4-1, 2011'
_computing_cell_refinement       'Bruker SAINT 7.68a, 2009'
_computing_data_reduction        'Bruker SAINT 7.68a, 2009'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Methyl groups C(26)-C(28), C(40)-C(42) and C(82)-C(84) were
 disordered and included using multiple components with partial
 site-occupancy-factors.  Hydrogen atoms were included using a
 riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+5.7596P] 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         16711
_refine_ls_number_parameters     985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.79040(2) 0.22222(2) 0.57399(2) 0.01570(8) Uani 1 1 d . . . . .
Zn1 Zn 0.77459(2) 0.28352(2) 0.46809(2) 0.01986(8) Uani 1 1 d . . . . .
N1 N 0.65691(11) 0.22029(9) 0.56130(7) 0.0181(4) Uani 1 1 d . . . . .
N2 N 0.92095(11) 0.24605(9) 0.59839(6) 0.0160(3) Uani 1 1 d . . . . .
N3 N 0.78840(12) 0.31442(9) 0.39401(7) 0.0201(4) Uani 1 1 d . . . . .
O1 O 0.74805(9) 0.19465(8) 0.49584(5) 0.0185(3) Uani 1 1 d . . . . .
O2 O 0.77107(10) 0.26639(8) 0.63752(6) 0.0221(3) Uani 1 1 d . . . . .
O3 O 0.79810(9) 0.31619(7) 0.54105(5) 0.0188(3) Uani 1 1 d . . . . .
O4 O 0.84355(9) 0.13455(7) 0.59337(6) 0.0190(3) Uani 1 1 d . . . . .
O5 O 0.90499(10) 0.26807(8) 0.47330(6) 0.0243(3) Uani 1 1 d . . . . .
O6 O 0.65182(10) 0.31547(9) 0.43519(6) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.66600(13) 0.16777(11) 0.48522(8) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.63308(14) 0.12426(11) 0.44375(8) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.54622(14) 0.10205(11) 0.43698(9) 0.0229(5) Uani 1 1 d . . . . .
H3A H 0.5222 0.0748 0.4080 0.027 Uiso 1 1 calc R U . . .
C4 C 0.49192(14) 0.11712(11) 0.46995(9) 0.0226(5) Uani 1 1 d . . . . .
C5 C 0.52654(14) 0.15739(11) 0.51174(9) 0.0216(4) Uani 1 1 d . . . . .
H5A H 0.4921 0.1675 0.5354 0.026 Uiso 1 1 calc R U . . .
C6 C 0.61216(13) 0.18329(11) 0.51925(8) 0.0189(4) Uani 1 1 d . . . . .
C7 C 0.69104(15) 0.09953(12) 0.40898(9) 0.0244(5) Uani 1 1 d . . . . .
C8 C 0.7225(2) 0.15773(14) 0.38102(10) 0.0379(6) Uani 1 1 d . . . . .
H8A H 0.7641 0.1852 0.4060 0.057 Uiso 1 1 calc R U . . .
H8B H 0.6715 0.1847 0.3638 0.057 Uiso 1 1 calc R U . . .
H8C H 0.7521 0.1404 0.3555 0.057 Uiso 1 1 calc R U . . .
C9 C 0.64075(17) 0.05085(12) 0.36814(9) 0.0301(5) Uani 1 1 d . . . . .
H9A H 0.6226 0.0120 0.3850 0.045 Uiso 1 1 calc R U . . .
H9B H 0.6793 0.0366 0.3463 0.045 Uiso 1 1 calc R U . . .
H9C H 0.5882 0.0728 0.3470 0.045 Uiso 1 1 calc R U . . .
C10 C 0.77227(16) 0.06290(13) 0.44165(10) 0.0325(6) Uani 1 1 d . . . . .
H10A H 0.7526 0.0250 0.4589 0.049 Uiso 1 1 calc R U . . .
H10B H 0.8067 0.0934 0.4674 0.049 Uiso 1 1 calc R U . . .
H10C H 0.8092 0.0470 0.4194 0.049 Uiso 1 1 calc R U . . .
C11 C 0.39678(14) 0.08987(12) 0.45872(9) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.33896(16) 0.13169(14) 0.41549(11) 0.0362(6) Uani 1 1 d . . . . .
H12A H 0.3390 0.1780 0.4267 0.054 Uiso 1 1 calc R U . . .
H12B H 0.2783 0.1145 0.4072 0.054 Uiso 1 1 calc R U . . .
H12C H 0.3627 0.1292 0.3850 0.054 Uiso 1 1 calc R U . . .
C13 C 0.39218(17) 0.01691(13) 0.44148(12) 0.0402(7) Uani 1 1 d . . . . .
H13A H 0.4321 -0.0098 0.4678 0.060 Uiso 1 1 calc R U . . .
H13B H 0.4101 0.0135 0.4091 0.060 Uiso 1 1 calc R U . . .
H13C H 0.3314 0.0006 0.4366 0.060 Uiso 1 1 calc R U . . .
C14 C 0.35893(17) 0.09399(16) 0.50614(11) 0.0409(7) Uani 1 1 d . . . . .
H14A H 0.3586 0.1404 0.5171 0.061 Uiso 1 1 calc R U . . .
H14B H 0.3957 0.0676 0.5340 0.061 Uiso 1 1 calc R U . . .
H14C H 0.2983 0.0766 0.4976 0.061 Uiso 1 1 calc R U . . .
C15 C 0.69073(14) 0.28719(11) 0.63331(8) 0.0194(4) Uani 1 1 d . . . . .
C16 C 0.66722(15) 0.33411(11) 0.66761(8) 0.0222(5) Uani 1 1 d . . . . .
C17 C 0.58019(15) 0.35339(11) 0.65718(9) 0.0250(5) Uani 1 1 d . . . . .
H17A H 0.5637 0.3842 0.6800 0.030 Uiso 1 1 calc R U . . .
C18 C 0.51287(14) 0.33062(11) 0.61470(9) 0.0242(5) Uani 1 1 d . . . . .
C19 C 0.53451(14) 0.28516(11) 0.58180(9) 0.0235(5) Uani 1 1 d . . . . .
H19A H 0.4905 0.2693 0.5532 0.028 Uiso 1 1 calc R U . . .
C20 C 0.62277(14) 0.26189(11) 0.59054(8) 0.0201(4) Uani 1 1 d . . . . .
C21 C 0.73720(16) 0.36073(12) 0.71374(9) 0.0269(5) Uani 1 1 d . . . . .
C22 C 0.81382(18) 0.39427(15) 0.69628(10) 0.0403(7) Uani 1 1 d . . . . .
H22A H 0.7911 0.4325 0.6744 0.060 Uiso 1 1 calc R U . . .
H22B H 0.8403 0.3623 0.6769 0.060 Uiso 1 1 calc R U . . .
H22C H 0.8588 0.4093 0.7265 0.060 Uiso 1 1 calc R U . . .
C23 C 0.77305(19) 0.30279(13) 0.75012(10) 0.0366(6) Uani 1 1 d . . . . .
H23A H 0.7248 0.2834 0.7629 0.055 Uiso 1 1 calc R U . . .
H23B H 0.8193 0.3191 0.7792 0.055 Uiso 1 1 calc R U . . .
H23C H 0.7979 0.2688 0.7316 0.055 Uiso 1 1 calc R U . . .
C24 C 0.69881(19) 0.41279(13) 0.74377(10) 0.0346(6) Uani 1 1 d . . . . .
H24A H 0.6505 0.3930 0.7562 0.052 Uiso 1 1 calc R U . . .
H24B H 0.6761 0.4505 0.7213 0.052 Uiso 1 1 calc R U . . .
H24C H 0.7452 0.4282 0.7731 0.052 Uiso 1 1 calc R U . . .
C25 C 0.41847(16) 0.35734(13) 0.60728(11) 0.0348(6) Uani 1 1 d . . . . .
C26 C 0.4186(3) 0.43144(19) 0.6005(2) 0.0566(14) Uani 0.780(6) 1 d . . P A 1
H26A H 0.4591 0.4517 0.6304 0.085 Uiso 0.780(6) 1 calc R U P A 1
H26B H 0.3587 0.4487 0.5972 0.085 Uiso 0.780(6) 1 calc R U P A 1
H26C H 0.4382 0.4423 0.5695 0.085 Uiso 0.780(6) 1 calc R U P A 1
C27 C 0.3540(2) 0.3259(2) 0.5613(2) 0.0571(14) Uani 0.780(6) 1 d . . P A 1
H27A H 0.3522 0.2777 0.5664 0.086 Uiso 0.780(6) 1 calc R U P A 1
H27B H 0.3736 0.3352 0.5300 0.086 Uiso 0.780(6) 1 calc R U P A 1
H27C H 0.2948 0.3445 0.5580 0.086 Uiso 0.780(6) 1 calc R U P A 1
C28 C 0.3867(3) 0.3396(3) 0.6561(2) 0.0678(16) Uani 0.780(6) 1 d . . P A 1
H28A H 0.4247 0.3616 0.6860 0.102 Uiso 0.780(6) 1 calc R U P A 1
H28B H 0.3898 0.2913 0.6613 0.102 Uiso 0.780(6) 1 calc R U P A 1
H28C H 0.3254 0.3545 0.6518 0.102 Uiso 0.780(6) 1 calc R U P A 1
C26B C 0.4101(8) 0.4203(7) 0.6401(6) 0.041(4) Uani 0.220(6) 1 d . . P A 2
H26D H 0.4321 0.4099 0.6766 0.062 Uiso 0.220(6) 1 calc R U P A 2
H26E H 0.3478 0.4337 0.6332 0.062 Uiso 0.220(6) 1 calc R U P A 2
H26F H 0.4450 0.4566 0.6309 0.062 Uiso 0.220(6) 1 calc R U P A 2
C27B C 0.3831(9) 0.3815(8) 0.5493(5) 0.044(4) Uani 0.220(6) 1 d . . P A 2
H27D H 0.4206 0.4177 0.5424 0.066 Uiso 0.220(6) 1 calc R U P A 2
H27E H 0.3221 0.3973 0.5439 0.066 Uiso 0.220(6) 1 calc R U P A 2
H27F H 0.3850 0.3443 0.5261 0.066 Uiso 0.220(6) 1 calc R U P A 2
C28B C 0.3596(8) 0.3034(7) 0.6165(7) 0.043(4) Uani 0.220(6) 1 d . . P A 2
H28D H 0.3788 0.2886 0.6523 0.065 Uiso 0.220(6) 1 calc R U P A 2
H28E H 0.3624 0.2660 0.5935 0.065 Uiso 0.220(6) 1 calc R U P A 2
H28F H 0.2986 0.3198 0.6097 0.065 Uiso 0.220(6) 1 calc R U P A 2
C29 C 0.86752(14) 0.35074(11) 0.56881(8) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.87184(16) 0.42078(11) 0.56947(9) 0.0253(5) Uani 1 1 d . . . . .
C31 C 0.94807(16) 0.44957(11) 0.59980(9) 0.0276(5) Uani 1 1 d . . . . .
H31A H 0.9531 0.4966 0.5992 0.033 Uiso 1 1 calc R U . . .
C32 C 1.01775(15) 0.41377(11) 0.63108(9) 0.0228(5) Uani 1 1 d . . . . .
C33 C 1.01056(14) 0.34576(11) 0.63202(8) 0.0199(4) Uani 1 1 d . . . . .
H33A H 1.0554 0.3204 0.6544 0.024 Uiso 1 1 calc R U . . .
C34 C 0.93764(13) 0.31343(10) 0.60032(8) 0.0178(4) Uani 1 1 d . . . . .
C35 C 0.79578(18) 0.46428(12) 0.53835(10) 0.0361(6) Uani 1 1 d . . . . .
C36 C 0.70730(19) 0.44529(15) 0.55010(12) 0.0465(7) Uani 1 1 d . . . . .
H36A H 0.6953 0.3981 0.5425 0.070 Uiso 1 1 calc R U . . .
H36B H 0.6596 0.4721 0.5288 0.070 Uiso 1 1 calc R U . . .
H36C H 0.7106 0.4535 0.5865 0.070 Uiso 1 1 calc R U . . .
C37 C 0.7904(2) 0.45530(17) 0.48124(11) 0.0538(8) Uani 1 1 d . . . . .
H37A H 0.8475 0.4668 0.4744 0.081 Uiso 1 1 calc R U . . .
H37B H 0.7442 0.4844 0.4612 0.081 Uiso 1 1 calc R U . . .
H37C H 0.7759 0.4089 0.4715 0.081 Uiso 1 1 calc R U . . .
C38 C 0.8112(2) 0.53829(14) 0.55148(16) 0.0665(11) Uani 1 1 d . . . . .
H38A H 0.8634 0.5537 0.5407 0.100 Uiso 1 1 calc R U . . .
H38B H 0.8206 0.5445 0.5886 0.100 Uiso 1 1 calc R U . . .
H38C H 0.7593 0.5639 0.5335 0.100 Uiso 1 1 calc R U . . .
C39 C 1.09962(16) 0.44944(12) 0.66349(10) 0.0284(5) Uani 1 1 d . . . . .
C40 C 1.0728(3) 0.5070(2) 0.69351(17) 0.0418(12) Uani 0.713(6) 1 d . . P B 1
H40A H 1.0360 0.4902 0.7155 0.063 Uiso 0.713(6) 1 calc R U P B 1
H40B H 1.0391 0.5397 0.6694 0.063 Uiso 0.713(6) 1 calc R U P B 1
H40C H 1.1260 0.5280 0.7148 0.063 Uiso 0.713(6) 1 calc R U P B 1
C41 C 1.1547(3) 0.4775(3) 0.62900(17) 0.0493(13) Uani 0.713(6) 1 d . . P B 1
H41A H 1.1735 0.4412 0.6097 0.074 Uiso 0.713(6) 1 calc R U P B 1
H41B H 1.2070 0.4998 0.6501 0.074 Uiso 0.713(6) 1 calc R U P B 1
H41C H 1.1192 0.5094 0.6050 0.074 Uiso 0.713(6) 1 calc R U P B 1
C42 C 1.1608(3) 0.4034(2) 0.70381(19) 0.0481(13) Uani 0.713(6) 1 d . . P B 1
H42A H 1.1264 0.3835 0.7260 0.072 Uiso 0.713(6) 1 calc R U P B 1
H42B H 1.2095 0.4296 0.7247 0.072 Uiso 0.713(6) 1 calc R U P B 1
H42C H 1.1848 0.3681 0.6860 0.072 Uiso 0.713(6) 1 calc R U P B 1
C40A C 1.0949(7) 0.5253(5) 0.6471(6) 0.056(4) Uani 0.287(6) 1 d . . P B 2
H40D H 1.0943 0.5287 0.6106 0.084 Uiso 0.287(6) 1 calc R U P B 2
H40E H 1.1467 0.5488 0.6676 0.084 Uiso 0.287(6) 1 calc R U P B 2
H40F H 1.0409 0.5452 0.6530 0.084 Uiso 0.287(6) 1 calc R U P B 2
C41A C 1.1765(6) 0.4213(7) 0.6469(6) 0.060(4) Uani 0.287(6) 1 d . . P B 2
H41D H 1.1825 0.3740 0.6557 0.090 Uiso 0.287(6) 1 calc R U P B 2
H41E H 1.2306 0.4448 0.6645 0.090 Uiso 0.287(6) 1 calc R U P B 2
H41F H 1.1671 0.4267 0.6097 0.090 Uiso 0.287(6) 1 calc R U P B 2
C42A C 1.0968(11) 0.4403(10) 0.7167(5) 0.089(7) Uani 0.287(6) 1 d . . P B 2
H42D H 1.0974 0.3928 0.7245 0.133 Uiso 0.287(6) 1 calc R U P B 2
H42E H 1.0427 0.4605 0.7222 0.133 Uiso 0.287(6) 1 calc R U P B 2
H42F H 1.1486 0.4617 0.7392 0.133 Uiso 0.287(6) 1 calc R U P B 2
C43 C 0.92900(13) 0.13257(10) 0.61179(8) 0.0166(4) Uani 1 1 d . . . . .
C44 C 0.97675(14) 0.07280(11) 0.62779(8) 0.0199(4) Uani 1 1 d . . . . .
C45 C 1.06732(15) 0.07785(11) 0.64693(9) 0.0233(5) Uani 1 1 d . . . . .
H45A H 1.0994 0.0383 0.6583 0.028 Uiso 1 1 calc R U . . .
C46 C 1.11571(14) 0.13832(11) 0.65076(8) 0.0201(4) Uani 1 1 d . . . . .
C47 C 1.06986(13) 0.19577(11) 0.63443(8) 0.0181(4) Uani 1 1 d . . . . .
H47A H 1.1010 0.2366 0.6356 0.022 Uiso 1 1 calc R U . . .
C48 C 0.97627(13) 0.19471(10) 0.61570(8) 0.0165(4) Uani 1 1 d . . . . .
C49 C 0.92827(15) 0.00612(11) 0.62374(9) 0.0257(5) Uani 1 1 d . . . . .
C50 C 0.85881(17) 0.00874(13) 0.65553(10) 0.0333(6) Uani 1 1 d . . . . .
H50A H 0.8878 0.0196 0.6913 0.050 Uiso 1 1 calc R U . . .
H50B H 0.8296 -0.0346 0.6542 0.050 Uiso 1 1 calc R U . . .
H50C H 0.8147 0.0429 0.6414 0.050 Uiso 1 1 calc R U . . .
C51 C 0.88287(16) -0.00752(12) 0.56710(10) 0.0309(5) Uani 1 1 d . . . . .
H51A H 0.8405 0.0281 0.5539 0.046 Uiso 1 1 calc R U . . .
H51B H 0.8516 -0.0502 0.5642 0.046 Uiso 1 1 calc R U . . .
H51C H 0.9276 -0.0092 0.5471 0.046 Uiso 1 1 calc R U . . .
C52 C 0.99157(18) -0.05189(13) 0.64378(12) 0.0423(7) Uani 1 1 d . . . . .
H52A H 1.0196 -0.0451 0.6803 0.063 Uiso 1 1 calc R U . . .
H52B H 1.0373 -0.0539 0.6244 0.063 Uiso 1 1 calc R U . . .
H52C H 0.9582 -0.0937 0.6394 0.063 Uiso 1 1 calc R U . . .
C53 C 1.21722(14) 0.13875(11) 0.66924(9) 0.0240(5) Uani 1 1 d . . . . .
C54 C 1.25035(16) 0.20326(13) 0.69795(12) 0.0393(7) Uani 1 1 d . . . . .
H54A H 1.3148 0.2013 0.7109 0.059 Uiso 1 1 calc R U . . .
H54B H 1.2228 0.2087 0.7268 0.059 Uiso 1 1 calc R U . . .
H54C H 1.2346 0.2411 0.6745 0.059 Uiso 1 1 calc R U . . .
C55 C 1.25549(16) 0.13187(15) 0.62204(10) 0.0370(6) Uani 1 1 d . . . . .
H55A H 1.3203 0.1315 0.6330 0.055 Uiso 1 1 calc R U . . .
H55B H 1.2360 0.1695 0.5988 0.055 Uiso 1 1 calc R U . . .
H55C H 1.2347 0.0903 0.6041 0.055 Uiso 1 1 calc R U . . .
C56 C 1.25133(15) 0.08164(13) 0.70600(10) 0.0307(5) Uani 1 1 d . . . . .
H56A H 1.3158 0.0850 0.7184 0.046 Uiso 1 1 calc R U . . .
H56B H 1.2360 0.0393 0.6880 0.046 Uiso 1 1 calc R U . . .
H56C H 1.2241 0.0839 0.7352 0.046 Uiso 1 1 calc R U . . .
C57 C 0.93106(14) 0.27793(11) 0.43301(8) 0.0205(4) Uani 1 1 d . . . . .
C58 C 1.02144(15) 0.26358(12) 0.43143(9) 0.0245(5) Uani 1 1 d . . . . .
C59 C 1.04352(15) 0.27347(12) 0.38616(9) 0.0273(5) Uani 1 1 d . . . . .
H59A H 1.1026 0.2638 0.3850 0.033 Uiso 1 1 calc R U . . .
C60 C 0.98429(15) 0.29747(11) 0.33992(9) 0.0234(5) Uani 1 1 d . . . . .
C61 C 0.89949(15) 0.31191(11) 0.34059(8) 0.0218(4) Uani 1 1 d . . . . .
H61A H 0.8598 0.3278 0.3102 0.026 Uiso 1 1 calc R U . . .
C62 C 0.86876(14) 0.30355(11) 0.38624(8) 0.0192(4) Uani 1 1 d . . . . .
C63 C 1.08640(15) 0.23793(14) 0.47977(9) 0.0318(6) Uani 1 1 d . . . . .
C64 C 1.17733(18) 0.22441(19) 0.46972(11) 0.0511(9) Uani 1 1 d . . . . .
H64A H 1.2019 0.2659 0.4601 0.077 Uiso 1 1 calc R U . . .
H64B H 1.1712 0.1922 0.4417 0.077 Uiso 1 1 calc R U . . .
H64C H 1.2171 0.2065 0.5009 0.077 Uiso 1 1 calc R U . . .
C65 C 1.05228(19) 0.17205(14) 0.49699(10) 0.0391(6) Uani 1 1 d . . . . .
H65A H 1.0437 0.1397 0.4690 0.059 Uiso 1 1 calc R U . . .
H65B H 0.9958 0.1798 0.5059 0.059 Uiso 1 1 calc R U . . .
H65C H 1.0956 0.1548 0.5271 0.059 Uiso 1 1 calc R U . . .
C66 C 1.09778(16) 0.29054(14) 0.52242(10) 0.0327(6) Uani 1 1 d . . . . .
H66A H 1.1196 0.3320 0.5108 0.049 Uiso 1 1 calc R U . . .
H66B H 1.1404 0.2745 0.5533 0.049 Uiso 1 1 calc R U . . .
H66C H 1.0406 0.2987 0.5304 0.049 Uiso 1 1 calc R U . . .
C67 C 1.02105(16) 0.30473(13) 0.29243(9) 0.0288(5) Uani 1 1 d . . . . .
C68 C 1.0483(2) 0.23594(15) 0.27672(11) 0.0442(7) Uani 1 1 d . . . . .
H68A H 0.9965 0.2066 0.2688 0.066 Uiso 1 1 calc R U . . .
H68B H 1.0937 0.2170 0.3050 0.066 Uiso 1 1 calc R U . . .
H68C H 1.0721 0.2404 0.2463 0.066 Uiso 1 1 calc R U . . .
C69 C 1.10249(17) 0.35085(15) 0.30502(11) 0.0393(6) Uani 1 1 d . . . . .
H69A H 1.0853 0.3944 0.3157 0.059 Uiso 1 1 calc R U . . .
H69B H 1.1257 0.3560 0.2745 0.059 Uiso 1 1 calc R U . . .
H69C H 1.1483 0.3314 0.3329 0.059 Uiso 1 1 calc R U . . .
C70 C 0.95331(17) 0.33428(14) 0.24666(9) 0.0341(6) Uani 1 1 d . . . . .
H70A H 0.9021 0.3046 0.2369 0.051 Uiso 1 1 calc R U . . .
H70B H 0.9804 0.3393 0.2176 0.051 Uiso 1 1 calc R U . . .
H70C H 0.9341 0.3778 0.2561 0.051 Uiso 1 1 calc R U . . .
C71 C 0.63938(14) 0.33679(11) 0.38950(9) 0.0231(5) Uani 1 1 d . . . . .
C72 C 0.55287(15) 0.36042(12) 0.36132(9) 0.0278(5) Uani 1 1 d . . . . .
C73 C 0.54494(16) 0.38069(14) 0.31206(10) 0.0347(6) Uani 1 1 d . . . . .
H73A H 0.4886 0.3963 0.2936 0.042 Uiso 1 1 calc R U . . .
C74 C 0.61484(16) 0.38036(14) 0.28563(10) 0.0349(6) Uani 1 1 d . . . . .
C75 C 0.69648(15) 0.35986(13) 0.31211(9) 0.0287(5) Uani 1 1 d . . . . .
H75A H 0.7440 0.3606 0.2958 0.034 Uiso 1 1 calc R U . . .
C76 C 0.71213(14) 0.33737(11) 0.36375(8) 0.0224(5) Uani 1 1 d . . . . .
C77 C 0.47547(16) 0.36036(14) 0.38741(10) 0.0334(6) Uani 1 1 d . . . . .
C78 C 0.49770(19) 0.40152(17) 0.43674(12) 0.0474(7) Uani 1 1 d . . . . .
H78A H 0.5471 0.3808 0.4616 0.071 Uiso 1 1 calc R U . . .
H78B H 0.4458 0.4036 0.4512 0.071 Uiso 1 1 calc R U . . .
H78C H 0.5144 0.4466 0.4290 0.071 Uiso 1 1 calc R U . . .
C79 C 0.45410(19) 0.28895(15) 0.39971(13) 0.0472(8) Uani 1 1 d . . . . .
H79A H 0.5066 0.2686 0.4222 0.071 Uiso 1 1 calc R U . . .
H79B H 0.4364 0.2634 0.3678 0.071 Uiso 1 1 calc R U . . .
H79C H 0.4056 0.2891 0.4170 0.071 Uiso 1 1 calc R U . . .
C80 C 0.39130(17) 0.3899(2) 0.35200(13) 0.0554(9) Uani 1 1 d . . . . .
H80A H 0.3736 0.3630 0.3208 0.083 Uiso 1 1 calc R U . . .
H80B H 0.4032 0.4356 0.3428 0.083 Uiso 1 1 calc R U . . .
H80C H 0.3435 0.3901 0.3699 0.083 Uiso 1 1 calc R U . . .
C81 C 0.59487(18) 0.4030(2) 0.22938(12) 0.0592(10) Uani 1 1 d . . . . .
C82 C 0.6717(16) 0.3967(12) 0.2040(9) 0.052(4) Uani 0.49(5) 1 d . . P C 1
H82A H 0.6930 0.3507 0.2068 0.078 Uiso 0.49(5) 1 calc R U P C 1
H82B H 0.7197 0.4264 0.2211 0.078 Uiso 0.49(5) 1 calc R U P C 1
H82C H 0.6517 0.4089 0.1677 0.078 Uiso 0.49(5) 1 calc R U P C 1
C83 C 0.5259(14) 0.371(2) 0.1969(8) 0.079(8) Uani 0.49(5) 1 d . . P C 1
H83A H 0.5421 0.3247 0.1931 0.119 Uiso 0.49(5) 1 calc R U P C 1
H83B H 0.5125 0.3930 0.1633 0.119 Uiso 0.49(5) 1 calc R U P C 1
H83C H 0.4738 0.3728 0.2111 0.119 Uiso 0.49(5) 1 calc R U P C 1
C84 C 0.5633(16) 0.4874(18) 0.2345(12) 0.086(7) Uani 0.49(5) 1 d . . P C 1
H84A H 0.6118 0.5113 0.2577 0.129 Uiso 0.49(5) 1 calc R U P C 1
H84B H 0.5106 0.4890 0.2482 0.129 Uiso 0.49(5) 1 calc R U P C 1
H84C H 0.5501 0.5082 0.2005 0.129 Uiso 0.49(5) 1 calc R U P C 1
C82B C 0.6824(17) 0.4071(16) 0.2117(10) 0.075(8) Uani 0.51(5) 1 d . . P C 2
H82D H 0.7123 0.3639 0.2167 0.113 Uiso 0.51(5) 1 calc R U P C 2
H82E H 0.7210 0.4410 0.2319 0.113 Uiso 0.51(5) 1 calc R U P C 2
H82F H 0.6691 0.4191 0.1752 0.113 Uiso 0.51(5) 1 calc R U P C 2
C83B C 0.5259(15) 0.3444(10) 0.1979(8) 0.053(4) Uani 0.51(5) 1 d . . P C 2
H83D H 0.5552 0.3010 0.2034 0.079 Uiso 0.51(5) 1 calc R U P C 2
H83E H 0.5100 0.3546 0.1611 0.079 Uiso 0.51(5) 1 calc R U P C 2
H83F H 0.4723 0.3434 0.2108 0.079 Uiso 0.51(5) 1 calc R U P C 2
C84B C 0.5561(13) 0.4656(10) 0.2203(7) 0.053(3) Uani 0.51(5) 1 d . . P C 2
H84D H 0.5401 0.4744 0.1833 0.079 Uiso 0.51(5) 1 calc R U P C 2
H84E H 0.5982 0.4993 0.2377 0.079 Uiso 0.51(5) 1 calc R U P C 2
H84F H 0.5029 0.4670 0.2335 0.079 Uiso 0.51(5) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 1.9641(15) . ?
Fe1 O2 2.0113(15) . ?
Fe1 N1 2.0241(17) . ?
Fe1 N2 2.0357(17) . ?
Fe1 O3 2.1036(15) . ?
Fe1 O1 2.1139(15) . ?
Fe1 Zn1 3.0544(4) . ?
Zn1 O6 2.0061(15) . ?
Zn1 O3 2.0135(15) . ?
Zn1 O1 2.0191(15) . ?
Zn1 O5 2.0265(15) . ?
Zn1 N3 2.1452(18) . ?
N1 C20 1.344(3) . ?
N1 C6 1.389(3) . ?
N2 C48 1.353(3) . ?
N2 C34 1.379(3) . ?
N3 C62 1.337(3) . ?
N3 C76 1.346(3) . ?
O1 C1 1.353(2) . ?
O2 C15 1.299(3) . ?
O3 C29 1.346(3) . ?
O4 C43 1.302(2) . ?
O5 C57 1.262(3) . ?
O6 C71 1.269(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.533(3) . ?
C3 C4 1.400(3) . ?
C4 C5 1.382(3) . ?
C4 C11 1.540(3) . ?
C5 C6 1.400(3) . ?
C7 C9 1.534(3) . ?
C7 C8 1.536(3) . ?
C7 C10 1.539(3) . ?
C11 C14 1.532(3) . ?
C11 C12 1.534(3) . ?
C11 C13 1.536(3) . ?
C15 C16 1.428(3) . ?
C15 C20 1.450(3) . ?
C16 C17 1.372(3) . ?
C16 C21 1.532(3) . ?
C17 C18 1.423(3) . ?
C18 C19 1.371(3) . ?
C18 C25 1.533(3) . ?
C19 C20 1.417(3) . ?
C21 C24 1.531(3) . ?
C21 C23 1.536(4) . ?
C21 C22 1.542(4) . ?
C25 C28B 1.481(13) . ?
C25 C26 1.502(5) . ?
C25 C27 1.524(5) . ?
C25 C28 1.554(5) . ?
C25 C26B 1.566(13) . ?
C25 C27B 1.593(13) . ?
C29 C30 1.411(3) . ?
C29 C34 1.421(3) . ?
C30 C31 1.391(3) . ?
C30 C35 1.544(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.374(3) . ?
C32 C39 1.535(3) . ?
C33 C34 1.401(3) . ?
C35 C37 1.526(4) . ?
C35 C38 1.536(4) . ?
C35 C36 1.537(4) . ?
C39 C42A 1.451(13) . ?
C39 C41A 1.488(11) . ?
C39 C41 1.518(5) . ?
C39 C40 1.527(4) . ?
C39 C42 1.560(5) . ?
C39 C40A 1.585(11) . ?
C43 C44 1.424(3) . ?
C43 C48 1.442(3) . ?
C44 C45 1.382(3) . ?
C44 C49 1.531(3) . ?
C45 C46 1.422(3) . ?
C46 C47 1.373(3) . ?
C46 C53 1.537(3) . ?
C47 C48 1.421(3) . ?
C49 C50 1.536(3) . ?
C49 C51 1.537(3) . ?
C49 C52 1.538(3) . ?
C53 C56 1.523(3) . ?
C53 C54 1.533(3) . ?
C53 C55 1.534(3) . ?
C57 C58 1.449(3) . ?
C57 C62 1.479(3) . ?
C58 C59 1.357(3) . ?
C58 C63 1.527(3) . ?
C59 C60 1.437(3) . ?
C60 C61 1.358(3) . ?
C60 C67 1.528(3) . ?
C61 C62 1.432(3) . ?
C63 C64 1.531(3) . ?
C63 C66 1.538(4) . ?
C63 C65 1.541(4) . ?
C67 C70 1.530(4) . ?
C67 C68 1.537(4) . ?
C67 C69 1.541(4) . ?
C71 C72 1.454(3) . ?
C71 C76 1.466(3) . ?
C72 C73 1.361(4) . ?
C72 C77 1.537(3) . ?
C73 C74 1.439(4) . ?
C74 C75 1.360(3) . ?
C74 C81 1.535(4) . ?
C75 C76 1.422(3) . ?
C77 C78 1.528(4) . ?
C77 C79 1.530(4) . ?
C77 C80 1.538(3) . ?
C81 C83 1.37(3) . ?
C81 C84B 1.392(19) . ?
C81 C82 1.52(2) . ?
C81 C82B 1.55(2) . ?
C81 C83B 1.68(2) . ?
C81 C84 1.78(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe1 O2 108.28(6) . . ?
O4 Fe1 N1 112.11(7) . . ?
O2 Fe1 N1 77.84(7) . . ?
O4 Fe1 N2 78.65(6) . . ?
O2 Fe1 N2 88.23(6) . . ?
N1 Fe1 N2 164.44(7) . . ?
O4 Fe1 O3 148.75(6) . . ?
O2 Fe1 O3 89.74(6) . . ?
N1 Fe1 O3 96.26(6) . . ?
N2 Fe1 O3 76.57(6) . . ?
O4 Fe1 O1 92.04(6) . . ?
O2 Fe1 O1 152.03(6) . . ?
N1 Fe1 O1 76.74(6) . . ?
N2 Fe1 O1 115.14(6) . . ?
O3 Fe1 O1 81.63(6) . . ?
O4 Fe1 Zn1 122.80(4) . . ?
O2 Fe1 Zn1 128.10(5) . . ?
N1 Fe1 Zn1 90.38(5) . . ?
N2 Fe1 Zn1 92.87(5) . . ?
O3 Fe1 Zn1 40.99(4) . . ?
O1 Fe1 Zn1 41.17(4) . . ?
O6 Zn1 O3 104.46(6) . . ?
O6 Zn1 O1 100.76(6) . . ?
O3 Zn1 O1 86.25(6) . . ?
O6 Zn1 O5 155.71(6) . . ?
O3 Zn1 O5 92.49(6) . . ?
O1 Zn1 O5 97.56(6) . . ?
O6 Zn1 N3 78.52(7) . . ?
O3 Zn1 N3 140.57(7) . . ?
O1 Zn1 N3 132.49(6) . . ?
O5 Zn1 N3 77.35(6) . . ?
O6 Zn1 Fe1 112.92(5) . . ?
O3 Zn1 Fe1 43.25(4) . . ?
O1 Zn1 Fe1 43.56(4) . . ?
O5 Zn1 Fe1 91.36(4) . . ?
N3 Zn1 Fe1 167.76(5) . . ?
C20 N1 C6 128.11(18) . . ?
C20 N1 Fe1 115.33(14) . . ?
C6 N1 Fe1 115.93(13) . . ?
C48 N2 C34 129.76(18) . . ?
C48 N2 Fe1 115.65(14) . . ?
C34 N2 Fe1 114.08(13) . . ?
C62 N3 C76 133.13(19) . . ?
C62 N3 Zn1 114.13(14) . . ?
C76 N3 Zn1 112.61(14) . . ?
C1 O1 Zn1 123.04(13) . . ?
C1 O1 Fe1 111.26(12) . . ?
Zn1 O1 Fe1 95.27(6) . . ?
C15 O2 Fe1 114.26(13) . . ?
C29 O3 Zn1 129.54(13) . . ?
C29 O3 Fe1 110.64(12) . . ?
Zn1 O3 Fe1 95.76(6) . . ?
C43 O4 Fe1 116.97(13) . . ?
C57 O5 Zn1 116.46(14) . . ?
C71 O6 Zn1 115.88(14) . . ?
O1 C1 C2 123.80(19) . . ?
O1 C1 C6 117.01(18) . . ?
C2 C1 C6 119.16(19) . . ?
C3 C2 C1 117.07(19) . . ?
C3 C2 C7 121.00(19) . . ?
C1 C2 C7 121.87(19) . . ?
C2 C3 C4 124.5(2) . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C11 122.2(2) . . ?
C3 C4 C11 120.1(2) . . ?
C4 C5 C6 120.2(2) . . ?
N1 C6 C5 125.95(19) . . ?
N1 C6 C1 112.54(18) . . ?
C5 C6 C1 121.2(2) . . ?
C2 C7 C9 111.64(18) . . ?
C2 C7 C8 110.9(2) . . ?
C9 C7 C8 107.81(19) . . ?
C2 C7 C10 109.48(18) . . ?
C9 C7 C10 107.8(2) . . ?
C8 C7 C10 109.1(2) . . ?
C14 C11 C12 109.0(2) . . ?
C14 C11 C13 107.7(2) . . ?
C12 C11 C13 108.7(2) . . ?
C14 C11 C4 111.53(19) . . ?
C12 C11 C4 108.13(19) . . ?
C13 C11 C4 111.77(19) . . ?
O2 C15 C16 123.5(2) . . ?
O2 C15 C20 117.18(19) . . ?
C16 C15 C20 119.33(19) . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 C21 122.5(2) . . ?
C15 C16 C21 120.5(2) . . ?
C16 C17 C18 124.7(2) . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 C25 122.1(2) . . ?
C17 C18 C25 119.1(2) . . ?
C18 C19 C20 119.8(2) . . ?
N1 C20 C19 128.1(2) . . ?
N1 C20 C15 111.38(18) . . ?
C19 C20 C15 120.4(2) . . ?
C24 C21 C16 111.9(2) . . ?
C24 C21 C23 108.2(2) . . ?
C16 C21 C23 108.9(2) . . ?
C24 C21 C22 107.0(2) . . ?
C16 C21 C22 110.96(19) . . ?
C23 C21 C22 109.8(2) . . ?
C26 C25 C27 109.5(3) . . ?
C28B C25 C18 109.6(5) . . ?
C26 C25 C18 109.5(2) . . ?
C27 C25 C18 112.3(2) . . ?
C26 C25 C28 109.9(3) . . ?
C27 C25 C28 107.7(3) . . ?
C18 C25 C28 107.7(3) . . ?
C28B C25 C26B 111.0(8) . . ?
C18 C25 C26B 114.9(5) . . ?
C28B C25 C27B 107.9(9) . . ?
C18 C25 C27B 108.9(5) . . ?
C26B C25 C27B 104.3(8) . . ?
O3 C29 C30 123.5(2) . . ?
O3 C29 C34 116.90(19) . . ?
C30 C29 C34 119.5(2) . . ?
C31 C30 C29 117.0(2) . . ?
C31 C30 C35 120.8(2) . . ?
C29 C30 C35 122.1(2) . . ?
C30 C31 C32 124.2(2) . . ?
C33 C32 C31 118.0(2) . . ?
C33 C32 C39 121.0(2) . . ?
C31 C32 C39 121.0(2) . . ?
C32 C33 C34 120.6(2) . . ?
N2 C34 C33 126.62(19) . . ?
N2 C34 C29 112.75(18) . . ?
C33 C34 C29 120.44(19) . . ?
C37 C35 C38 108.2(3) . . ?
C37 C35 C36 110.2(2) . . ?
C38 C35 C36 106.9(3) . . ?
C37 C35 C30 108.8(2) . . ?
C38 C35 C30 111.7(2) . . ?
C36 C35 C30 110.9(2) . . ?
C42A C39 C41A 117.9(10) . . ?
C41 C39 C40 108.1(3) . . ?
C42A C39 C32 106.1(5) . . ?
C41A C39 C32 105.7(4) . . ?
C41 C39 C32 110.1(2) . . ?
C40 C39 C32 110.9(2) . . ?
C41 C39 C42 107.7(3) . . ?
C40 C39 C42 106.5(3) . . ?
C32 C39 C42 113.4(2) . . ?
C42A C39 C40A 112.6(9) . . ?
C41A C39 C40A 105.6(7) . . ?
C32 C39 C40A 108.5(4) . . ?
O4 C43 C44 123.38(19) . . ?
O4 C43 C48 117.23(18) . . ?
C44 C43 C48 119.39(18) . . ?
C45 C44 C43 117.40(19) . . ?
C45 C44 C49 122.2(2) . . ?
C43 C44 C49 120.45(19) . . ?
C44 C45 C46 124.4(2) . . ?
C47 C46 C45 118.19(19) . . ?
C47 C46 C53 120.78(19) . . ?
C45 C46 C53 120.90(19) . . ?
C46 C47 C48 120.56(19) . . ?
N2 C48 C47 128.46(19) . . ?
N2 C48 C43 111.48(18) . . ?
C47 C48 C43 120.02(19) . . ?
C44 C49 C50 109.48(19) . . ?
C44 C49 C51 109.03(19) . . ?
C50 C49 C51 109.9(2) . . ?
C44 C49 C52 112.18(19) . . ?
C50 C49 C52 108.1(2) . . ?
C51 C49 C52 108.1(2) . . ?
C56 C53 C54 107.0(2) . . ?
C56 C53 C55 108.8(2) . . ?
C54 C53 C55 109.9(2) . . ?
C56 C53 C46 111.87(19) . . ?
C54 C53 C46 111.09(18) . . ?
C55 C53 C46 108.13(19) . . ?
O5 C57 C58 121.0(2) . . ?
O5 C57 C62 120.06(19) . . ?
C58 C57 C62 118.98(19) . . ?
C59 C58 C57 117.4(2) . . ?
C59 C58 C63 123.4(2) . . ?
C57 C58 C63 119.25(19) . . ?
C58 C59 C60 125.0(2) . . ?
C61 C60 C59 118.8(2) . . ?
C61 C60 C67 123.8(2) . . ?
C59 C60 C67 117.4(2) . . ?
C60 C61 C62 121.2(2) . . ?
N3 C62 C61 129.6(2) . . ?
N3 C62 C57 111.64(19) . . ?
C61 C62 C57 118.71(19) . . ?
C58 C63 C64 111.0(2) . . ?
C58 C63 C66 109.4(2) . . ?
C64 C63 C66 108.1(2) . . ?
C58 C63 C65 109.9(2) . . ?
C64 C63 C65 107.6(2) . . ?
C66 C63 C65 110.7(2) . . ?
C60 C67 C70 112.4(2) . . ?
C60 C67 C68 109.2(2) . . ?
C70 C67 C68 108.2(2) . . ?
C60 C67 C69 109.4(2) . . ?
C70 C67 C69 108.1(2) . . ?
C68 C67 C69 109.5(2) . . ?
O6 C71 C72 121.0(2) . . ?
O6 C71 C76 120.5(2) . . ?
C72 C71 C76 118.5(2) . . ?
C73 C72 C71 117.1(2) . . ?
C73 C72 C77 123.3(2) . . ?
C71 C72 C77 119.6(2) . . ?
C72 C73 C74 125.4(2) . . ?
C75 C74 C73 117.9(2) . . ?
C75 C74 C81 122.8(2) . . ?
C73 C74 C81 119.3(2) . . ?
C74 C75 C76 121.4(2) . . ?
N3 C76 C75 127.8(2) . . ?
N3 C76 C71 112.51(19) . . ?
C75 C76 C71 119.7(2) . . ?
C78 C77 C79 109.7(2) . . ?
C78 C77 C72 111.0(2) . . ?
C79 C77 C72 109.6(2) . . ?
C78 C77 C80 107.7(2) . . ?
C79 C77 C80 107.4(2) . . ?
C72 C77 C80 111.3(2) . . ?
C83 C81 C82 104.9(15) . . ?
C83 C81 C74 115.2(11) . . ?
C84B C81 C74 114.5(8) . . ?
C82 C81 C74 115.2(9) . . ?
C84B C81 C82B 105.9(13) . . ?
C74 C81 C82B 109.7(9) . . ?
C84B C81 C83B 110.6(10) . . ?
C74 C81 C83B 103.7(8) . . ?
C82B C81 C83B 112.7(17) . . ?
C83 C81 C84 107.9(13) . . ?
C82 C81 C84 112.1(12) . . ?
C74 C81 C84 101.5(10) . . ?

_refine_diff_density_max         1.444
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_afh425
_database_code_depnum_ccdc_archive 'CCDC 1417567'
_audit_update_record             
;
2015-08-07 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.50 H54 N4 O2 Zn'
_chemical_formula_weight         706.25

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

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

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

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

_cell_length_a                   14.208(3)
_cell_length_b                   20.222(4)
_cell_length_c                   14.512(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.954(3)
_cell_angle_gamma                90
_cell_volume                     3943.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.31

_exptl_crystal_description       irregular
_exptl_crystal_colour            green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.661
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46059
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17365
_reflns_number_gt                15740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2 2013.10-0, 2013'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+3.0922P] 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 x determined using 6952 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.035(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         17365
_refine_ls_number_parameters     899
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49417(4) 0.99695(2) 0.18976(3) 0.01892(11) Uani 1 1 d . . . . .
O1 O 0.4974(2) 1.04988(15) 0.0666(2) 0.0235(7) Uani 1 1 d . . . . .
O2 O 0.5092(2) 0.98017(14) 0.3367(2) 0.0221(7) Uani 1 1 d . . . . .
N1 N 0.4927(3) 1.09030(17) 0.2365(3) 0.0169(7) Uani 1 1 d . . . . .
N2 N 0.5951(2) 0.92450(18) 0.1875(2) 0.0183(7) Uani 1 1 d . . . . .
N3 N 0.3621(3) 0.94599(18) 0.1278(3) 0.0226(8) Uani 1 1 d . . . . .
C1 C 0.5139(3) 1.1130(2) 0.0863(3) 0.0199(9) Uani 1 1 d . . . . .
C2 C 0.5334(3) 1.1597(2) 0.0203(3) 0.0242(10) Uani 1 1 d . . . . .
C3 C 0.5602(3) 1.2230(2) 0.0533(3) 0.0246(10) Uani 1 1 d . . . . .
H3A H 0.5734 1.2534 0.0092 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5695(3) 1.2465(2) 0.1480(3) 0.0222(9) Uani 1 1 d . . . . .
C5 C 0.5434(3) 1.2030(2) 0.2093(3) 0.0182(9) Uani 1 1 d . . . . .
H5A H 0.5460 1.2174 0.2724 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5130(3) 1.1378(2) 0.1799(3) 0.0185(9) Uani 1 1 d . . . . .
C7 C 0.5295(4) 1.1369(3) -0.0827(3) 0.0304(11) Uani 1 1 d . . . . .
C8 C 0.5500(5) 1.1950(3) -0.1429(4) 0.0465(16) Uani 1 1 d . . . . .
H8A H 0.5452 1.1793 -0.2082 0.070 Uiso 1 1 calc R U . . .
H8B H 0.6169 1.2125 -0.1105 0.070 Uiso 1 1 calc R U . . .
H8C H 0.5008 1.2300 -0.1483 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4262(5) 1.1093(3) -0.1374(4) 0.0462(16) Uani 1 1 d . . . . .
H9A H 0.4232 1.0967 -0.2035 0.069 Uiso 1 1 calc R U . . .
H9B H 0.3758 1.1432 -0.1409 0.069 Uiso 1 1 calc R U . . .
H9C H 0.4134 1.0704 -0.1030 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6087(4) 1.0841(3) -0.0756(4) 0.0390(13) Uani 1 1 d . . . . .
H10A H 0.6035 1.0688 -0.1412 0.059 Uiso 1 1 calc R U . . .
H10B H 0.5985 1.0468 -0.0369 0.059 Uiso 1 1 calc R U . . .
H10C H 0.6750 1.1030 -0.0443 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6106(3) 1.3157(2) 0.1808(4) 0.0249(10) Uani 1 1 d . . . . .
C12 C 0.6191(4) 1.3299(3) 0.2876(4) 0.0346(12) Uani 1 1 d . . . . .
H12A H 0.5525 1.3298 0.2940 0.052 Uiso 1 1 calc R U . . .
H12B H 0.6502 1.3732 0.3069 0.052 Uiso 1 1 calc R U . . .
H12C H 0.6599 1.2956 0.3298 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5443(4) 1.3684(3) 0.1161(4) 0.0401(13) Uani 1 1 d . . . . .
H13A H 0.5412 1.3613 0.0483 0.060 Uiso 1 1 calc R U . . .
H13B H 0.5718 1.4123 0.1375 0.060 Uiso 1 1 calc R U . . .
H13C H 0.4771 1.3653 0.1208 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7159(4) 1.3220(3) 0.1739(4) 0.0358(12) Uani 1 1 d . . . . .
H14A H 0.7134 1.3149 0.1063 0.054 Uiso 1 1 calc R U . . .
H14B H 0.7594 1.2887 0.2159 0.054 Uiso 1 1 calc R U . . .
H14C H 0.7421 1.3663 0.1950 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4885(3) 1.0337(2) 0.3764(3) 0.0176(9) Uani 1 1 d . . . . .
C16 C 0.4771(3) 1.0354(2) 0.4710(3) 0.0216(9) Uani 1 1 d . . . . .
C17 C 0.4455(3) 1.0937(2) 0.5025(3) 0.0214(9) Uani 1 1 d . . . . .
H17A H 0.4382 1.0942 0.5653 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4237(3) 1.1523(2) 0.4462(3) 0.0172(8) Uani 1 1 d . . . . .
C19 C 0.4418(3) 1.1527(2) 0.3592(3) 0.0175(8) Uani 1 1 d . . . . .
H19A H 0.4301 1.1921 0.3214 0.021 Uiso 1 1 calc R U . . .
C20 C 0.4775(3) 1.0960(2) 0.3241(3) 0.0160(8) Uani 1 1 d . . . . .
C21 C 0.4999(4) 0.9727(2) 0.5358(3) 0.0288(11) Uani 1 1 d . . . . .
C22 C 0.4877(4) 0.9855(2) 0.6364(3) 0.0360(12) Uani 1 1 d . . . . .
H22A H 0.5332 1.0207 0.6701 0.054 Uiso 1 1 calc R U . . .
H22B H 0.5031 0.9449 0.6754 0.054 Uiso 1 1 calc R U . . .
H22C H 0.4190 0.9989 0.6275 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6077(4) 0.9520(3) 0.5522(4) 0.0386(13) Uani 1 1 d . . . . .
H23A H 0.6149 0.9381 0.4901 0.058 Uiso 1 1 calc R U . . .
H23B H 0.6253 0.9152 0.5985 0.058 Uiso 1 1 calc R U . . .
H23C H 0.6521 0.9895 0.5784 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4291(4) 0.9164(3) 0.4872(3) 0.0336(11) Uani 1 1 d . . . . .
H24A H 0.4388 0.9048 0.4254 0.050 Uiso 1 1 calc R U . . .
H24B H 0.3602 0.9307 0.4749 0.050 Uiso 1 1 calc R U . . .
H24C H 0.4430 0.8778 0.5303 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3817(4) 1.2125(2) 0.4852(3) 0.0216(9) Uani 1 1 d . . . . .
C26 C 0.4646(4) 1.2440(2) 0.5692(4) 0.0331(11) Uani 1 1 d . . . . .
H26A H 0.5189 1.2580 0.5459 0.050 Uiso 1 1 calc R U . . .
H26B H 0.4897 1.2116 0.6217 0.050 Uiso 1 1 calc R U . . .
H26C H 0.4382 1.2825 0.5938 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2950(4) 1.1910(2) 0.5206(4) 0.0321(12) Uani 1 1 d . . . . .
H27A H 0.2421 1.1713 0.4663 0.048 Uiso 1 1 calc R U . . .
H27B H 0.2688 1.2296 0.5450 0.048 Uiso 1 1 calc R U . . .
H27C H 0.3190 1.1584 0.5730 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3405(4) 1.2645(2) 0.4049(4) 0.0284(11) Uani 1 1 d . . . . .
H28A H 0.3952 1.2831 0.3860 0.043 Uiso 1 1 calc R U . . .
H28B H 0.3079 1.2999 0.4295 0.043 Uiso 1 1 calc R U . . .
H28C H 0.2921 1.2437 0.3482 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6217(3) 0.9149(2) 0.1085(3) 0.0214(8) Uani 1 1 d . . . . .
H29A H 0.6019 0.9466 0.0575 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6766(3) 0.8610(2) 0.0974(4) 0.0263(10) Uani 1 1 d . . . . .
H30A H 0.6951 0.8564 0.0404 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7041(3) 0.8144(2) 0.1690(4) 0.0283(10) Uani 1 1 d . . . . .
H31A H 0.7398 0.7761 0.1617 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6790(4) 0.8239(2) 0.2534(4) 0.0318(11) Uani 1 1 d . . . . .
H32A H 0.6991 0.7929 0.3053 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6242(4) 0.8793(2) 0.2602(3) 0.0284(11) Uani 1 1 d . . . . .
H33A H 0.6065 0.8857 0.3174 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3354(4) 0.8964(2) 0.1759(4) 0.0307(11) Uani 1 1 d . . . . .
H34A H 0.3793 0.8840 0.2382 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2462(4) 0.8629(3) 0.1378(5) 0.0412(13) Uani 1 1 d . . . . .
H35A H 0.2301 0.8273 0.1728 0.049 Uiso 1 1 calc R U . . .
C36 C 0.1817(4) 0.8816(3) 0.0497(4) 0.0385(13) Uani 1 1 d . . . . .
H36A H 0.1193 0.8599 0.0232 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2078(4) 0.9319(3) -0.0003(4) 0.0366(13) Uani 1 1 d . . . . .
H37A H 0.1639 0.9452 -0.0622 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2994(4) 0.9638(3) 0.0400(3) 0.0298(11) Uani 1 1 d . . . . .
H38A H 0.3175 0.9985 0.0049 0.036 Uiso 1 1 calc R U . . .
Zn2 Zn 0.92237(4) 0.91668(2) 0.22778(3) 0.01911(11) Uani 1 1 d . . . . .
O3 O 0.9538(2) 0.87163(16) 0.3621(2) 0.0222(7) Uani 1 1 d . . . . .
O4 O 0.8748(2) 0.92553(14) 0.07859(19) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.9353(3) 0.82162(18) 0.1908(3) 0.0194(8) Uani 1 1 d . . . . .
N5 N 0.8329(3) 0.98792(19) 0.2583(2) 0.0215(8) Uani 1 1 d . . . . .
N6 N 1.0522(3) 0.97142(18) 0.2591(3) 0.0203(8) Uani 1 1 d . . . . .
C39 C 0.9578(3) 0.8076(2) 0.3566(3) 0.0202(9) Uani 1 1 d . . . . .
C40 C 0.9763(3) 0.7655(2) 0.4392(3) 0.0258(10) Uani 1 1 d . . . . .
C41 C 0.9702(4) 0.6976(3) 0.4246(3) 0.0285(11) Uani 1 1 d . . . . .
H41A H 0.9822 0.6699 0.4801 0.034 Uiso 1 1 calc R U . . .
C42 C 0.9475(3) 0.6671(2) 0.3329(3) 0.0235(9) Uani 1 1 d . . . . .
C43 C 0.9363(3) 0.7066(2) 0.2525(3) 0.0237(10) Uani 1 1 d . . . . .
H43A H 0.9226 0.6869 0.1901 0.028 Uiso 1 1 calc R U . . .
C44 C 0.9450(3) 0.7767(2) 0.2620(3) 0.0210(9) Uani 1 1 d . . . . .
C45 C 1.0046(5) 0.7956(3) 0.5426(3) 0.0390(14) Uani 1 1 d . . . . .
C46 C 1.0291(7) 0.7422(4) 0.6205(4) 0.070(2) Uani 1 1 d . . . . .
H46A H 1.0776 0.7114 0.6096 0.105 Uiso 1 1 calc R U . . .
H46B H 0.9683 0.7181 0.6174 0.105 Uiso 1 1 calc R U . . .
H46C H 1.0571 0.7627 0.6849 0.105 Uiso 1 1 calc R U . . .
C47 C 1.0950(5) 0.8408(3) 0.5604(4) 0.0515(16) Uani 1 1 d . . . . .
H47A H 1.1523 0.8146 0.5582 0.077 Uiso 1 1 calc R U . . .
H47B H 1.1102 0.8617 0.6245 0.077 Uiso 1 1 calc R U . . .
H47C H 1.0803 0.8750 0.5099 0.077 Uiso 1 1 calc R U . . .
C48 C 0.9149(5) 0.8358(3) 0.5504(4) 0.0524(17) Uani 1 1 d . . . . .
H48A H 0.9335 0.8582 0.6137 0.079 Uiso 1 1 calc R U . . .
H48B H 0.8589 0.8060 0.5443 0.079 Uiso 1 1 calc R U . . .
H48C H 0.8955 0.8688 0.4981 0.079 Uiso 1 1 calc R U . . .
C49 C 0.9368(4) 0.5916(2) 0.3261(3) 0.0299(11) Uani 1 1 d . . . . .
C50 C 0.9108(6) 0.5657(3) 0.2215(4) 0.0512(17) Uani 1 1 d . . . . .
H50A H 0.9626 0.5791 0.1943 0.077 Uiso 1 1 calc R U . . .
H50B H 0.8467 0.5842 0.1817 0.077 Uiso 1 1 calc R U . . .
H50C H 0.9064 0.5174 0.2216 0.077 Uiso 1 1 calc R U . . .
C51 C 1.0358(5) 0.5598(3) 0.3859(5) 0.0584(18) Uani 1 1 d . . . . .
H51A H 1.0891 0.5761 0.3628 0.088 Uiso 1 1 calc R U . . .
H51B H 1.0308 0.5116 0.3783 0.088 Uiso 1 1 calc R U . . .
H51C H 1.0508 0.5712 0.4548 0.088 Uiso 1 1 calc R U . . .
C52 C 0.8549(5) 0.5685(3) 0.3660(5) 0.0472(15) Uani 1 1 d . . . . .
H52A H 0.8456 0.5207 0.3567 0.071 Uiso 1 1 calc R U . . .
H52B H 0.7925 0.5913 0.3312 0.071 Uiso 1 1 calc R U . . .
H52C H 0.8741 0.5789 0.4356 0.071 Uiso 1 1 calc R U . . .
C53 C 0.9001(3) 0.8732(2) 0.0386(3) 0.0161(8) Uani 1 1 d . . . . .
C54 C 0.8940(3) 0.8712(2) -0.0619(3) 0.0172(8) Uani 1 1 d . . . . .
C55 C 0.9286(3) 0.8150(2) -0.0956(3) 0.0167(8) Uani 1 1 d . . . . .
H55A H 0.9253 0.8142 -0.1620 0.020 Uiso 1 1 calc R U . . .
C56 C 0.9682(3) 0.7595(2) -0.0386(3) 0.0185(9) Uani 1 1 d . . . . .
C57 C 0.9694(3) 0.7596(2) 0.0572(3) 0.0185(9) Uani 1 1 d . . . . .
H57A H 0.9944 0.7220 0.0970 0.022 Uiso 1 1 calc R U . . .
C58 C 0.9342(3) 0.8146(2) 0.0968(3) 0.0186(9) Uani 1 1 d . . . . .
C59 C 0.8479(3) 0.9292(2) -0.1306(3) 0.0199(9) Uani 1 1 d . . . . .
C60 C 0.9041(4) 0.9935(2) -0.0922(3) 0.0297(10) Uani 1 1 d . . . . .
H60A H 0.8747 1.0298 -0.1371 0.045 Uiso 1 1 calc R U . . .
H60B H 0.9742 0.9884 -0.0871 0.045 Uiso 1 1 calc R U . . .
H60C H 0.8994 1.0036 -0.0278 0.045 Uiso 1 1 calc R U . . .
C61 C 0.7381(4) 0.9367(2) -0.1377(3) 0.0310(11) Uani 1 1 d . . . . .
H61A H 0.7077 0.9724 -0.1833 0.046 Uiso 1 1 calc R U . . .
H61B H 0.7338 0.9472 -0.0733 0.046 Uiso 1 1 calc R U . . .
H61C H 0.7027 0.8952 -0.1611 0.046 Uiso 1 1 calc R U . . .
C62 C 0.8517(3) 0.9183(3) -0.2341(3) 0.0261(9) Uani 1 1 d . . . . .
H62A H 0.8228 0.9566 -0.2747 0.039 Uiso 1 1 calc R U . . .
H62B H 0.8137 0.8785 -0.2621 0.039 Uiso 1 1 calc R U . . .
H62C H 0.9211 0.9127 -0.2315 0.039 Uiso 1 1 calc R U . . .
C63 C 1.0111(4) 0.7032(2) -0.0841(3) 0.0242(10) Uani 1 1 d . . . . .
C64 C 0.9353(4) 0.6824(2) -0.1820(4) 0.0296(11) Uani 1 1 d . . . . .
H64A H 0.9196 0.7204 -0.2263 0.044 Uiso 1 1 calc R U . . .
H64B H 0.8743 0.6667 -0.1714 0.044 Uiso 1 1 calc R U . . .
H64C H 0.9635 0.6469 -0.2107 0.044 Uiso 1 1 calc R U . . .
C65 C 1.1072(4) 0.7277(2) -0.0998(4) 0.0276(10) Uani 1 1 d . . . . .
H65A H 1.1570 0.7377 -0.0366 0.041 Uiso 1 1 calc R U . . .
H65B H 1.0930 0.7677 -0.1401 0.041 Uiso 1 1 calc R U . . .
H65C H 1.1330 0.6932 -0.1327 0.041 Uiso 1 1 calc R U . . .
C66 C 1.0361(5) 0.6419(2) -0.0182(4) 0.0366(13) Uani 1 1 d . . . . .
H66A H 1.0882 0.6531 0.0430 0.055 Uiso 1 1 calc R U . . .
H66B H 1.0596 0.6064 -0.0511 0.055 Uiso 1 1 calc R U . . .
H66C H 0.9764 0.6272 -0.0042 0.055 Uiso 1 1 calc R U . . .
C67 C 0.7978(3) 1.0390(2) 0.1969(3) 0.0239(10) Uani 1 1 d . . . . .
H67A H 0.8057 1.0381 0.1344 0.029 Uiso 1 1 calc R U . . .
C68 C 0.7503(4) 1.0932(2) 0.2217(4) 0.0312(11) Uani 1 1 d . . . . .
H68A H 0.7279 1.1292 0.1780 0.037 Uiso 1 1 calc R U . . .
C69 C 0.7369(4) 1.0931(3) 0.3118(4) 0.0359(12) Uani 1 1 d . . . . .
H69A H 0.7055 1.1296 0.3311 0.043 Uiso 1 1 calc R U . . .
C70 C 0.7689(4) 1.0402(3) 0.3738(4) 0.0366(12) Uani 1 1 d . . . . .
H70A H 0.7583 1.0390 0.4351 0.044 Uiso 1 1 calc R U . . .
C71 C 0.8170(4) 0.9885(3) 0.3446(3) 0.0309(11) Uani 1 1 d . . . . .
H71A H 0.8395 0.9520 0.3874 0.037 Uiso 1 1 calc R U . . .
C72 C 1.0892(3) 0.9902(2) 0.1887(3) 0.0239(9) Uani 1 1 d . . . . .
H72A H 1.0541 0.9788 0.1230 0.029 Uiso 1 1 calc R U . . .
C73 C 1.1772(4) 1.0259(2) 0.2093(4) 0.0269(10) Uani 1 1 d . . . . .
H73A H 1.2019 1.0386 0.1585 0.032 Uiso 1 1 calc R U . . .
C74 C 1.2286(3) 1.0428(2) 0.3055(4) 0.0302(11) Uani 1 1 d . . . . .
H74A H 1.2886 1.0674 0.3214 0.036 Uiso 1 1 calc R U . . .
C75 C 1.1909(4) 1.0231(2) 0.3771(4) 0.0312(11) Uani 1 1 d . . . . .
H75A H 1.2244 1.0343 0.4433 0.037 Uiso 1 1 calc R U . . .
C76 C 1.1036(3) 0.9868(2) 0.3519(3) 0.0284(10) Uani 1 1 d . . . . .
H76A H 1.0791 0.9721 0.4021 0.034 Uiso 1 1 calc R U . . .
C77 C 0.2939(4) 1.2323(3) 0.0775(4) 0.0378(12) Uani 1 1 d . . . . .
H77A H 0.3105 1.2343 0.1485 0.057 Uiso 1 1 calc R U . . .
H77B H 0.2422 1.2650 0.0472 0.057 Uiso 1 1 calc R U . . .
H77C H 0.3534 1.2419 0.0598 0.057 Uiso 1 1 calc R U . . .
C78 C 0.2580(4) 1.1673(3) 0.0439(4) 0.0325(11) Uani 1 1 d . . . . .
N7 N 0.2280(4) 1.1158(3) 0.0187(4) 0.0534(14) Uani 1 1 d . . . . .
N8 N 1.3071(5) 0.6511(4) 0.4369(5) 0.079(2) Uani 1 1 d . . . . .
C79 C 1.2997(5) 0.6319(4) 0.3420(5) 0.0603(18) Uani 1 1 d . . . . .
H79 H 1.3320 0.5930 0.3307 0.072 Uiso 1 1 calc R U . . .
C80 C 1.2455(6) 0.6700(5) 0.2669(6) 0.073(2) Uani 1 1 d . . . . .
H80 H 1.2420 0.6571 0.2029 0.088 Uiso 1 1 calc R U . . .
C81 C 1.1979(7) 0.7231(5) 0.2761(8) 0.092(3) Uani 1 1 d . . . . .
H81 H 1.1598 0.7475 0.2206 0.111 Uiso 1 1 calc R U . . .
C82 C 1.2041(7) 0.7428(6) 0.3676(11) 0.120(4) Uani 1 1 d . . . . .
H82 H 1.1699 0.7818 0.3752 0.144 Uiso 1 1 calc R U . . .
C83 C 1.2614(6) 0.7063(4) 0.4544(7) 0.076(2) Uani 1 1 d . . . . .
H83 H 1.2664 0.7201 0.5183 0.091 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.008(3) . ?
Zn1 N2 2.058(4) . ?
Zn1 N3 2.072(4) . ?
Zn1 O1 2.097(3) . ?
Zn1 O2 2.101(3) . ?
O1 C1 1.313(5) . ?
O2 C15 1.303(5) . ?
N1 C6 1.354(5) . ?
N1 C20 1.361(5) . ?
N2 C29 1.332(5) . ?
N2 C33 1.355(6) . ?
N3 C34 1.345(6) . ?
N3 C38 1.347(6) . ?
C1 C2 1.434(6) . ?
C1 C6 1.452(6) . ?
C2 C3 1.376(7) . ?
C2 C7 1.547(6) . ?
C3 C4 1.419(6) . ?
C4 C5 1.383(6) . ?
C4 C11 1.533(6) . ?
C5 C6 1.410(6) . ?
C7 C9 1.529(8) . ?
C7 C10 1.531(7) . ?
C7 C8 1.547(7) . ?
C11 C13 1.526(7) . ?
C11 C14 1.537(7) . ?
C11 C12 1.542(7) . ?
C15 C16 1.434(6) . ?
C15 C20 1.453(6) . ?
C16 C17 1.390(6) . ?
C16 C21 1.548(6) . ?
C17 C18 1.415(6) . ?
C18 C19 1.369(6) . ?
C18 C25 1.542(6) . ?
C19 C20 1.414(6) . ?
C21 C23 1.531(8) . ?
C21 C24 1.532(7) . ?
C21 C22 1.547(6) . ?
C25 C26 1.532(7) . ?
C25 C28 1.537(6) . ?
C25 C27 1.544(6) . ?
C29 C30 1.381(6) . ?
C30 C31 1.363(7) . ?
C31 C32 1.396(7) . ?
C32 C33 1.385(7) . ?
C34 C35 1.385(7) . ?
C35 C36 1.363(8) . ?
C36 C37 1.370(8) . ?
C37 C38 1.399(7) . ?
Zn2 N4 2.020(4) . ?
Zn2 O4 2.056(3) . ?
Zn2 N5 2.062(4) . ?
Zn2 O3 2.065(3) . ?
Zn2 N6 2.072(4) . ?
O3 C39 1.299(5) . ?
O4 C53 1.312(5) . ?
N4 C44 1.349(5) . ?
N4 C58 1.367(5) . ?
N5 C71 1.343(6) . ?
N5 C67 1.350(6) . ?
N6 C76 1.344(6) . ?
N6 C72 1.346(5) . ?
C39 C40 1.425(6) . ?
C39 C44 1.466(6) . ?
C40 C41 1.387(7) . ?
C40 C45 1.546(6) . ?
C41 C42 1.406(6) . ?
C42 C43 1.380(6) . ?
C42 C49 1.535(7) . ?
C43 C44 1.424(6) . ?
C45 C46 1.520(8) . ?
C45 C47 1.528(8) . ?
C45 C48 1.547(9) . ?
C49 C52 1.532(7) . ?
C49 C50 1.533(7) . ?
C49 C51 1.533(8) . ?
C53 C54 1.433(6) . ?
C53 C58 1.443(6) . ?
C54 C55 1.388(6) . ?
C54 C59 1.541(6) . ?
C55 C56 1.399(6) . ?
C56 C57 1.384(6) . ?
C56 C63 1.539(6) . ?
C57 C58 1.418(6) . ?
C59 C60 1.534(6) . ?
C59 C62 1.536(5) . ?
C59 C61 1.538(6) . ?
C63 C66 1.534(6) . ?
C63 C64 1.537(7) . ?
C63 C65 1.539(6) . ?
C67 C68 1.394(7) . ?
C68 C69 1.381(7) . ?
C69 C70 1.377(8) . ?
C70 C71 1.388(7) . ?
C72 C73 1.389(7) . ?
C73 C74 1.391(7) . ?
C74 C75 1.374(7) . ?
C75 C76 1.384(7) . ?
C77 C78 1.436(8) . ?
C78 N7 1.141(7) . ?
N8 C83 1.356(10) . ?
N8 C79 1.402(10) . ?
C79 C80 1.354(10) . ?
C80 C81 1.298(13) . ?
C81 C82 1.361(15) . ?
C82 C83 1.460(14) . ?

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 Zn1 N2 139.30(14) . . ?
N1 Zn1 N3 120.45(14) . . ?
N2 Zn1 N3 100.17(14) . . ?
N1 Zn1 O1 79.28(13) . . ?
N2 Zn1 O1 98.15(13) . . ?
N3 Zn1 O1 98.71(14) . . ?
N1 Zn1 O2 79.48(13) . . ?
N2 Zn1 O2 93.41(12) . . ?
N3 Zn1 O2 97.98(14) . . ?
O1 Zn1 O2 157.65(12) . . ?
C1 O1 Zn1 111.3(3) . . ?
C15 O2 Zn1 110.6(2) . . ?
C6 N1 C20 129.5(4) . . ?
C6 N1 Zn1 115.7(3) . . ?
C20 N1 Zn1 114.6(3) . . ?
C29 N2 C33 118.1(4) . . ?
C29 N2 Zn1 120.7(3) . . ?
C33 N2 Zn1 120.4(3) . . ?
C34 N3 C38 118.6(4) . . ?
C34 N3 Zn1 121.0(3) . . ?
C38 N3 Zn1 120.4(3) . . ?
O1 C1 C2 123.7(4) . . ?
O1 C1 C6 118.9(4) . . ?
C2 C1 C6 117.4(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 122.2(4) . . ?
C1 C2 C7 119.7(4) . . ?
C2 C3 C4 125.3(4) . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C11 122.4(4) . . ?
C3 C4 C11 120.9(4) . . ?
C4 C5 C6 121.3(4) . . ?
N1 C6 C5 125.8(4) . . ?
N1 C6 C1 113.1(4) . . ?
C5 C6 C1 120.7(4) . . ?
C9 C7 C10 109.9(5) . . ?
C9 C7 C8 108.0(4) . . ?
C10 C7 C8 107.3(4) . . ?
C9 C7 C2 109.7(4) . . ?
C10 C7 C2 110.3(4) . . ?
C8 C7 C2 111.5(4) . . ?
C13 C11 C4 110.4(4) . . ?
C13 C11 C14 108.8(4) . . ?
C4 C11 C14 109.6(4) . . ?
C13 C11 C12 108.7(4) . . ?
C4 C11 C12 112.3(4) . . ?
C14 C11 C12 106.9(4) . . ?
O2 C15 C16 123.7(4) . . ?
O2 C15 C20 119.4(4) . . ?
C16 C15 C20 117.0(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C21 121.4(4) . . ?
C15 C16 C21 119.7(4) . . ?
C16 C17 C18 123.7(4) . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 C25 123.0(4) . . ?
C17 C18 C25 119.2(4) . . ?
C18 C19 C20 121.6(4) . . ?
N1 C20 C19 126.0(4) . . ?
N1 C20 C15 113.1(4) . . ?
C19 C20 C15 120.4(4) . . ?
C23 C21 C24 110.0(4) . . ?
C23 C21 C22 108.2(4) . . ?
C24 C21 C22 107.5(4) . . ?
C23 C21 C16 108.7(4) . . ?
C24 C21 C16 110.6(4) . . ?
C22 C21 C16 111.8(4) . . ?
C26 C25 C28 108.9(4) . . ?
C26 C25 C18 109.3(4) . . ?
C28 C25 C18 111.1(3) . . ?
C26 C25 C27 110.0(4) . . ?
C28 C25 C27 107.2(4) . . ?
C18 C25 C27 110.2(4) . . ?
N2 C29 C30 123.0(4) . . ?
C31 C30 C29 119.3(4) . . ?
C30 C31 C32 118.8(4) . . ?
C33 C32 C31 119.0(5) . . ?
N2 C33 C32 121.7(4) . . ?
N3 C34 C35 122.3(5) . . ?
C36 C35 C34 119.2(5) . . ?
C35 C36 C37 119.2(5) . . ?
C36 C37 C38 119.8(5) . . ?
N3 C38 C37 120.8(5) . . ?
N4 Zn2 O4 80.23(13) . . ?
N4 Zn2 N5 146.87(15) . . ?
O4 Zn2 N5 98.67(13) . . ?
N4 Zn2 O3 79.65(13) . . ?
O4 Zn2 O3 158.28(12) . . ?
N5 Zn2 O3 93.72(13) . . ?
N4 Zn2 N6 114.53(15) . . ?
O4 Zn2 N6 98.57(13) . . ?
N5 Zn2 N6 98.45(14) . . ?
O3 Zn2 N6 97.16(13) . . ?
C39 O3 Zn2 112.5(3) . . ?
C53 O4 Zn2 110.6(3) . . ?
C44 N4 C58 131.3(4) . . ?
C44 N4 Zn2 115.7(3) . . ?
C58 N4 Zn2 113.0(3) . . ?
C71 N5 C67 118.1(4) . . ?
C71 N5 Zn2 120.5(3) . . ?
C67 N5 Zn2 121.0(3) . . ?
C76 N6 C72 118.5(4) . . ?
C76 N6 Zn2 119.9(3) . . ?
C72 N6 Zn2 121.6(3) . . ?
O3 C39 C40 123.0(4) . . ?
O3 C39 C44 119.3(4) . . ?
C40 C39 C44 117.7(4) . . ?
C41 C40 C39 118.6(4) . . ?
C41 C40 C45 121.5(4) . . ?
C39 C40 C45 120.0(4) . . ?
C40 C41 C42 124.2(4) . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 C49 122.7(4) . . ?
C41 C42 C49 119.0(4) . . ?
C42 C43 C44 120.8(4) . . ?
N4 C44 C43 127.7(4) . . ?
N4 C44 C39 112.3(4) . . ?
C43 C44 C39 119.7(4) . . ?
C46 C45 C47 108.8(5) . . ?
C46 C45 C40 111.5(5) . . ?
C47 C45 C40 109.8(4) . . ?
C46 C45 C48 108.3(5) . . ?
C47 C45 C48 109.8(5) . . ?
C40 C45 C48 108.5(5) . . ?
C52 C49 C50 107.6(5) . . ?
C52 C49 C51 109.2(5) . . ?
C50 C49 C51 107.4(5) . . ?
C52 C49 C42 110.5(4) . . ?
C50 C49 C42 112.9(4) . . ?
C51 C49 C42 109.2(5) . . ?
O4 C53 C54 122.6(4) . . ?
O4 C53 C58 119.4(4) . . ?
C54 C53 C58 118.1(4) . . ?
C55 C54 C53 118.0(4) . . ?
C55 C54 C59 121.3(4) . . ?
C53 C54 C59 120.6(4) . . ?
C54 C55 C56 124.7(4) . . ?
C57 C56 C55 117.7(4) . . ?
C57 C56 C63 123.6(4) . . ?
C55 C56 C63 118.7(4) . . ?
C56 C57 C58 121.1(4) . . ?
N4 C58 C57 126.5(4) . . ?
N4 C58 C53 113.1(4) . . ?
C57 C58 C53 120.1(4) . . ?
C60 C59 C62 107.3(3) . . ?
C60 C59 C61 109.7(4) . . ?
C62 C59 C61 107.8(4) . . ?
C60 C59 C54 110.4(3) . . ?
C62 C59 C54 112.4(4) . . ?
C61 C59 C54 109.1(3) . . ?
C66 C63 C64 107.9(4) . . ?
C66 C63 C56 112.0(4) . . ?
C64 C63 C56 110.1(4) . . ?
C66 C63 C65 108.4(4) . . ?
C64 C63 C65 109.9(4) . . ?
C56 C63 C65 108.7(4) . . ?
N5 C67 C68 122.5(4) . . ?
C69 C68 C67 118.1(5) . . ?
C70 C69 C68 120.1(5) . . ?
C69 C70 C71 118.5(5) . . ?
N5 C71 C70 122.6(5) . . ?
N6 C72 C73 121.9(4) . . ?
C72 C73 C74 119.1(4) . . ?
C75 C74 C73 118.8(4) . . ?
C74 C75 C76 119.3(4) . . ?
N6 C76 C75 122.4(4) . . ?
N7 C78 C77 178.2(6) . . ?
C83 N8 C79 121.6(8) . . ?
C80 C79 N8 118.3(8) . . ?
C81 C80 C79 124.6(9) . . ?
C80 C81 C82 118.2(9) . . ?
C81 C82 C83 122.3(9) . . ?
N8 C83 C82 115.0(9) . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.061

_shelxl_version_number           2014-2

