# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 995710'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84H62Fe2Mn2N20O4,2(C22 H28 Mn N2 O4),C2H3N,6(CH4O),2(H2O)'
_chemical_formula_sum            'C136 H149 Fe2 Mn4 N25 O20'
_chemical_formula_weight         2785.26

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'
Mn Mn 0.3368 0.7283 '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)
_chemical_absolute_configuration rm

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

_cell_length_a                   19.5092(4)
_cell_length_b                   14.9489(2)
_cell_length_c                   22.5356(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.240(2)
_cell_angle_gamma                90.00
_cell_volume                     6504.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2256
_cell_measurement_theta_min      2.512
_cell_measurement_theta_max      25.346

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52411
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.01
_reflns_number_total             22615
_reflns_number_gt                20391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0502P)²+4.7201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_number_reflns         22615
_refine_ls_number_parameters     1697
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form 

_vrf_PLAT306_1                   
; 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
RESPONSE:  The electronic density around O13 and O18 is somewhat weak, making it 
impossible to accurately define the position of the 
hydrogen atoms bonded to the O atoms. 
;
# end Validation Reply Form 

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 0.37644(2) 0.31444(3) 0.77838(2) 0.01319(11) Uani 1 1 d . . .
Fe2 Fe -0.11868(2) 0.29200(3) 0.77511(2) 0.01597(11) Uani 1 1 d . . .
Mn1 Mn 0.62790(2) 0.18307(3) 0.78406(2) 0.01517(12) Uani 1 1 d . . .
Mn2 Mn 0.12734(2) 0.43183(3) 0.77044(2) 0.01314(11) Uani 1 1 d . . .
Mn3 Mn 0.34735(3) 0.88078(3) 0.65060(2) 0.02053(13) Uani 1 1 d . . .
Mn4 Mn 0.84525(3) 0.72759(3) 0.63502(2) 0.02063(13) Uani 1 1 d . . .
O1 O 0.12003(11) 0.55334(15) 0.74695(10) 0.0165(5) Uani 1 1 d . . .
O2 O 0.12495(12) 0.39044(16) 0.69189(10) 0.0184(5) Uani 1 1 d . . .
O3 O 0.61857(12) 0.21143(16) 0.70245(11) 0.0213(6) Uani 1 1 d . . .
O4 O 0.62639(12) 0.05886(16) 0.76859(11) 0.0223(6) Uani 1 1 d . . .
O5 O 0.30013(14) 0.78890(17) 0.60405(11) 0.0296(6) Uani 1 1 d . . .
O6 O 0.33305(13) 0.96413(16) 0.58738(11) 0.0258(6) Uani 1 1 d . . .
O7 O 0.45096(16) 0.8333(2) 0.62245(14) 0.0500(9) Uani 1 1 d . . .
H7A H 0.4195 0.8336 0.5921 0.060 Uiso 1 1 d R . .
O8 O 0.25025(12) 0.93040(16) 0.68649(10) 0.0212(5) Uani 1 1 d . . .
H8A H 0.2523 0.9862 0.6962 0.025 Uiso 1 1 d R . .
O9 O 0.84788(13) 0.65361(16) 0.56827(11) 0.0239(6) Uani 1 1 d . . .
O10 O 0.78957(13) 0.81518(17) 0.59178(11) 0.0257(6) Uani 1 1 d . . .
O11 O 0.94104(14) 0.80498(19) 0.61348(13) 0.0374(7) Uani 1 1 d . . .
H11A H 0.9132 0.8287 0.5873 0.045 Uiso 1 1 d R . .
O12 O 0.75181(13) 0.65285(16) 0.65667(12) 0.0270(6) Uani 1 1 d . . .
H12A H 0.7565 0.6175 0.6861 0.032 Uiso 1 1 d R . .
O13 O 0.40341(18) 0.7238(2) 0.53087(13) 0.0508(9) Uani 1 1 d . . .
O14 O 0.95121(16) 0.3465(2) 0.01577(14) 0.0516(9) Uani 1 1 d . . .
H14 H 0.9504 0.3229 -0.0172 0.062 Uiso 1 1 calc R . .
O15 O 1.0218(2) 0.5007(3) 0.0358(3) 0.0969(16) Uani 1 1 d . . .
H15 H 0.9971 0.4563 0.0362 0.116 Uiso 1 1 calc R . .
O16 O 0.8905(2) 0.0648(3) 0.53343(19) 0.0896(15) Uani 1 1 d . . .
O17 O 0.4830(3) 0.6556(3) 0.9416(2) 0.0971(15) Uani 1 1 d . . .
O18 O 0.8881(3) 0.8904(4) 0.5198(2) 0.0975(15) Uani 1 1 d . . .
O19 O 0.4081(2) 0.5442(2) 0.53526(14) 0.0625(11) Uani 1 1 d . . .
H19 H 0.4054 0.5166 0.5691 0.075 Uiso 1 1 d R . .
O20 O 0.39501(16) 0.5196(2) 0.96316(13) 0.0464(8) Uani 1 1 d . . .
H20 H 0.4077 0.4686 0.9569 0.056 Uiso 1 1 calc R . .
N1 N 0.50891(14) 0.19835(19) 0.77968(13) 0.0179(6) Uani 1 1 d . . .
N2 N 0.24589(14) 0.42950(19) 0.78613(12) 0.0176(6) Uani 1 1 d . . .
N3 N 0.43071(16) 0.3607(2) 0.90969(14) 0.0274(7) Uani 1 1 d . . .
N4 N 0.34193(13) 0.28542(19) 0.69559(12) 0.0150(6) Uani 1 1 d . . .
N5 N 0.25930(14) 0.09092(19) 0.74542(13) 0.0165(6) Uani 1 1 d . . .
N6 N 0.32303(13) 0.20721(18) 0.79068(12) 0.0142(6) Uani 1 1 d . . .
N7 N 0.42357(15) 0.4830(2) 0.65048(14) 0.0239(7) Uani 1 1 d . . .
N8 N 0.41588(14) 0.41409(19) 0.73952(13) 0.0169(6) Uani 1 1 d . . .
N9 N 0.62325(13) 0.31086(19) 0.80872(12) 0.0160(6) Uani 1 1 d . . .
N10 N 0.64206(14) 0.16278(18) 0.87275(13) 0.0182(6) Uani 1 1 d . . .
N11 N 0.13554(13) 0.30831(18) 0.80474(12) 0.0145(6) Uani 1 1 d . . .
N12 N 0.13303(14) 0.46593(18) 0.85631(12) 0.0154(6) Uani 1 1 d . . .
N13 N 0.01186(14) 0.4071(2) 0.76431(13) 0.0201(7) Uani 1 1 d . . .
N14 N -0.05742(17) 0.2631(2) 0.90675(15) 0.0320(8) Uani 1 1 d . . .
N15 N 0.74426(14) 0.1955(2) 0.79115(13) 0.0209(7) Uani 1 1 d . . .
N16 N -0.08365(17) 0.1023(2) 0.65619(16) 0.0357(9) Uani 1 1 d . . .
N17 N -0.08355(15) 0.1854(2) 0.74129(14) 0.0234(7) Uani 1 1 d . . .
N18 N -0.23143(15) 0.5163(2) 0.73503(14) 0.0252(7) Uani 1 1 d . . .
N19 N -0.16769(14) 0.40358(19) 0.78276(13) 0.0171(6) Uani 1 1 d . . .
N20 N -0.15465(14) 0.3125(2) 0.69217(13) 0.0201(7) Uani 1 1 d . . .
N21 N 0.36953(14) 0.80154(19) 0.72201(13) 0.0200(6) Uani 1 1 d . . .
N22 N 0.39932(14) 0.96863(18) 0.70422(13) 0.0170(6) Uani 1 1 d . . .
N23 N 0.84517(14) 0.7942(2) 0.71200(13) 0.0205(7) Uani 1 1 d . . .
N24 N 0.91335(14) 0.65168(19) 0.68655(12) 0.0185(6) Uani 1 1 d . . .
N25 N 0.7991(2) 0.1212(3) 0.97432(17) 0.0450(10) Uani 1 1 d . . .
C1 C 0.45996(17) 0.2415(2) 0.77793(14) 0.0138(7) Uani 1 1 d . . .
C2 C 0.29447(17) 0.3875(2) 0.78398(14) 0.0143(7) Uani 1 1 d . . .
C3 C 0.40987(17) 0.3433(2) 0.86055(15) 0.0169(7) Uani 1 1 d . . .
C4 C 0.30179(16) 0.2130(2) 0.68325(15) 0.0155(7) Uani 1 1 d . . .
C5 C 0.27247(18) 0.1944(3) 0.62495(16) 0.0229(8) Uani 1 1 d . . .
H5 H 0.2447 0.1443 0.6159 0.027 Uiso 1 1 calc R . .
C6 C 0.28606(19) 0.2535(3) 0.58014(17) 0.0262(9) Uani 1 1 d . . .
H6 H 0.2659 0.2435 0.5407 0.031 Uiso 1 1 calc R . .
C7 C 0.32828(19) 0.3256(3) 0.59313(16) 0.0249(8) Uani 1 1 d . . .
H7 H 0.3383 0.3637 0.5629 0.030 Uiso 1 1 calc R . .
C8 C 0.35607(17) 0.3411(2) 0.65248(15) 0.0183(7) Uani 1 1 d . . .
C9 C 0.39964(17) 0.4144(2) 0.67858(15) 0.0161(7) Uani 1 1 d . . .
C10 C 0.45824(18) 0.5339(2) 0.69686(17) 0.0216(8) Uani 1 1 d . . .
C11 C 0.49307(19) 0.6153(2) 0.69469(19) 0.0272(9) Uani 1 1 d . . .
H11 H 0.4952 0.6441 0.6584 0.033 Uiso 1 1 calc R . .
C12 C 0.5243(2) 0.6518(3) 0.7482(2) 0.0309(10) Uani 1 1 d . . .
H12 H 0.5492 0.7049 0.7478 0.037 Uiso 1 1 calc R . .
C13 C 0.51911(19) 0.6101(3) 0.80285(19) 0.0277(9) Uani 1 1 d . . .
H160 H 0.5403 0.6366 0.8381 0.033 Uiso 1 1 calc R . .
C14 C 0.48319(19) 0.5301(2) 0.80631(17) 0.0231(8) Uani 1 1 d . . .
H14A H 0.4791 0.5034 0.8429 0.028 Uiso 1 1 calc R . .
C15 C 0.45378(17) 0.4925(2) 0.75239(16) 0.0186(8) Uani 1 1 d . . .
C16 C 0.29391(16) 0.1666(2) 0.73849(15) 0.0161(7) Uani 1 1 d . . .
C17 C 0.30493(17) 0.1532(2) 0.83570(16) 0.0174(7) Uani 1 1 d . . .
C18 C 0.31885(18) 0.1599(2) 0.89788(16) 0.0199(8) Uani 1 1 d . . .
H18 H 0.3451 0.2066 0.9166 0.024 Uiso 1 1 calc R . .
C19 C 0.29164(19) 0.0933(3) 0.93052(17) 0.0256(9) Uani 1 1 d . . .
H19A H 0.3001 0.0953 0.9722 0.031 Uiso 1 1 calc R . .
C20 C 0.2515(2) 0.0227(3) 0.90244(18) 0.0285(9) Uani 1 1 d . . .
H20A H 0.2338 -0.0202 0.9260 0.034 Uiso 1 1 calc R . .
C21 C 0.23801(19) 0.0158(2) 0.84133(17) 0.0236(8) Uani 1 1 d . . .
H21 H 0.2118 -0.0313 0.8231 0.028 Uiso 1 1 calc R . .
C22 C 0.26478(17) 0.0819(2) 0.80713(16) 0.0170(7) Uani 1 1 d . . .
C23 C 0.65767(18) 0.2474(2) 0.90691(16) 0.0206(8) Uani 1 1 d . . .
H23 H 0.7064 0.2619 0.9056 0.025 Uiso 1 1 calc R . .
C24 C 0.61397(17) 0.3207(2) 0.87262(14) 0.0185(7) Uani 1 1 d . . .
H24 H 0.5653 0.3079 0.8756 0.022 Uiso 1 1 calc R . .
C25 C 0.63096(19) 0.4115(2) 0.90123(16) 0.0225(8) Uani 1 1 d . . .
H25A H 0.6011 0.4567 0.8803 0.027 Uiso 1 1 calc R . .
H25B H 0.6785 0.4271 0.8980 0.027 Uiso 1 1 calc R . .
C26 C 0.6209(2) 0.4094(3) 0.96689(17) 0.0293(9) Uani 1 1 d . . .
H26A H 0.6339 0.4668 0.9852 0.035 Uiso 1 1 calc R . .
H26B H 0.5724 0.3992 0.9698 0.035 Uiso 1 1 calc R . .
C27 C 0.6639(2) 0.3368(3) 1.00033(17) 0.0310(9) Uani 1 1 d . . .
H27A H 0.6553 0.3360 1.0417 0.037 Uiso 1 1 calc R . .
H27B H 0.7126 0.3499 1.0003 0.037 Uiso 1 1 calc R . .
C28 C 0.6475(2) 0.2445(3) 0.97240(15) 0.0272(9) Uani 1 1 d . . .
H28A H 0.6778 0.1999 0.9935 0.033 Uiso 1 1 calc R . .
H28B H 0.6000 0.2283 0.9756 0.033 Uiso 1 1 calc R . .
C29 C 0.64576(18) 0.0868(2) 0.89884(17) 0.0218(8) Uani 1 1 d . . .
H29 H 0.6491 0.0867 0.9404 0.026 Uiso 1 1 calc R . .
C30 C 0.64526(18) 0.0011(2) 0.86940(18) 0.0258(9) Uani 1 1 d . . .
C31 C 0.6564(2) -0.0754(3) 0.9061(2) 0.0384(10) Uani 1 1 d . . .
H31 H 0.6587 -0.0692 0.9474 0.046 Uiso 1 1 calc R . .
C32 C 0.6639(2) -0.1578(3) 0.8828(2) 0.0469(12) Uani 1 1 d . . .
H32 H 0.6720 -0.2075 0.9076 0.056 Uiso 1 1 calc R . .
C33 C 0.6594(2) -0.1667(3) 0.8208(3) 0.0509(13) Uani 1 1 d . . .
H33 H 0.6650 -0.2230 0.8046 0.061 Uiso 1 1 calc R . .
C34 C 0.6467(2) -0.0944(3) 0.7826(2) 0.0371(11) Uani 1 1 d . . .
H34 H 0.6428 -0.1027 0.7414 0.045 Uiso 1 1 calc R . .
C35 C 0.63973(17) -0.0071(2) 0.80642(19) 0.0247(9) Uani 1 1 d . . .
C36 C 0.62053(17) 0.3779(2) 0.77302(15) 0.0179(8) Uani 1 1 d . . .
H36 H 0.6199 0.4345 0.7900 0.021 Uiso 1 1 calc R . .
C37 C 0.61846(17) 0.3735(2) 0.70939(16) 0.0189(8) Uani 1 1 d . . .
C38 C 0.61304(18) 0.4544(3) 0.67749(17) 0.0247(9) Uani 1 1 d . . .
H38 H 0.6135 0.5080 0.6985 0.030 Uiso 1 1 calc R . .
C39 C 0.60714(19) 0.4564(3) 0.61592(18) 0.0309(9) Uani 1 1 d . . .
H39 H 0.6033 0.5107 0.5956 0.037 Uiso 1 1 calc R . .
C40 C 0.6070(2) 0.3767(3) 0.58458(17) 0.0309(9) Uani 1 1 d . . .
H40 H 0.6031 0.3777 0.5430 0.037 Uiso 1 1 calc R . .
C41 C 0.61242(18) 0.2960(3) 0.61444(16) 0.0247(8) Uani 1 1 d . . .
H41 H 0.6127 0.2433 0.5925 0.030 Uiso 1 1 calc R . .
C42 C 0.61759(17) 0.2913(2) 0.67708(16) 0.0189(8) Uani 1 1 d . . .
C43 C 0.15571(17) 0.3081(2) 0.87081(14) 0.0155(7) Uani 1 1 d . . .
H43 H 0.2059 0.3175 0.8791 0.019 Uiso 1 1 calc R . .
C44 C 0.12057(17) 0.3890(2) 0.89524(14) 0.0160(7) Uani 1 1 d . . .
H44 H 0.0706 0.3776 0.8901 0.019 Uiso 1 1 calc R . .
C45 C 0.14533(19) 0.4019(2) 0.96186(15) 0.0220(8) Uani 1 1 d . . .
H45A H 0.1213 0.4521 0.9767 0.026 Uiso 1 1 calc R . .
H45B H 0.1946 0.4149 0.9682 0.026 Uiso 1 1 calc R . .
C46 C 0.13123(19) 0.3171(2) 0.99591(16) 0.0240(8) Uani 1 1 d . . .
H46A H 0.1501 0.3240 1.0379 0.029 Uiso 1 1 calc R . .
H46B H 0.0816 0.3083 0.9933 0.029 Uiso 1 1 calc R . .
C47 C 0.1636(2) 0.2352(2) 0.97050(16) 0.0247(8) Uani 1 1 d . . .
H47A H 0.2136 0.2412 0.9770 0.030 Uiso 1 1 calc R . .
H47B H 0.1517 0.1822 0.9916 0.030 Uiso 1 1 calc R . .
C48 C 0.13883(18) 0.2239(2) 0.90386(15) 0.0206(8) Uani 1 1 d . . .
H48A H 0.0893 0.2134 0.8972 0.025 Uiso 1 1 calc R . .
H48B H 0.1615 0.1727 0.8887 0.025 Uiso 1 1 calc R . .
C49 C 0.15318(17) 0.5424(2) 0.87713(16) 0.0180(7) Uani 1 1 d . . .
H49 H 0.1592 0.5495 0.9186 0.022 Uiso 1 1 calc R . .
C50 C 0.16725(17) 0.6183(2) 0.84191(16) 0.0177(7) Uani 1 1 d . . .
C51 C 0.19743(18) 0.6938(2) 0.87234(16) 0.0223(8) Uani 1 1 d . . .
H51 H 0.2087 0.6922 0.9138 0.027 Uiso 1 1 calc R . .
C52 C 0.2105(2) 0.7699(2) 0.84174(17) 0.0269(9) Uani 1 1 d . . .
H52 H 0.2314 0.8190 0.8622 0.032 Uiso 1 1 calc R . .
C53 C 0.19208(19) 0.7727(2) 0.77999(17) 0.0251(8) Uani 1 1 d . . .
H53 H 0.2007 0.8244 0.7593 0.030 Uiso 1 1 calc R . .
C54 C 0.16126(18) 0.7006(2) 0.74849(17) 0.0232(8) Uani 1 1 d . . .
H54 H 0.1484 0.7046 0.7072 0.028 Uiso 1 1 calc R . .
C55 C 0.14922(16) 0.6211(2) 0.77862(15) 0.0153(7) Uani 1 1 d . . .
C56 C 0.12634(16) 0.2362(2) 0.77339(15) 0.0152(7) Uani 1 1 d . . .
H56 H 0.1291 0.1821 0.7940 0.018 Uiso 1 1 calc R . .
C57 C 0.11214(17) 0.2327(2) 0.70911(15) 0.0168(7) Uani 1 1 d . . .
C58 C 0.11368(17) 0.3081(2) 0.67171(15) 0.0174(7) Uani 1 1 d . . .
C59 C 0.10384(18) 0.2952(3) 0.60904(16) 0.0240(8) Uani 1 1 d . . .
H59 H 0.1060 0.3438 0.5836 0.029 Uiso 1 1 calc R . .
C60 C 0.09122(19) 0.2117(3) 0.58564(17) 0.0274(9) Uani 1 1 d . . .
H60 H 0.0849 0.2044 0.5442 0.033 Uiso 1 1 calc R . .
C61 C 0.08754(19) 0.1376(2) 0.62159(17) 0.0261(9) Uani 1 1 d . . .
H61 H 0.0771 0.0817 0.6046 0.031 Uiso 1 1 calc R . .
C62 C 0.09951(17) 0.1475(2) 0.68305(16) 0.0198(8) Uani 1 1 d . . .
H62 H 0.0992 0.0974 0.7075 0.024 Uiso 1 1 calc R . .
C63 C -0.03583(18) 0.3625(2) 0.76718(15) 0.0181(8) Uani 1 1 d . . .
C64 C -0.20333(18) 0.2292(2) 0.78657(14) 0.0172(7) Uani 1 1 d . . .
C65 C -0.08143(18) 0.2729(2) 0.85737(17) 0.0209(8) Uani 1 1 d . . .
C66 C -0.19139(18) 0.3871(3) 0.67728(16) 0.0246(8) Uani 1 1 d . . .
C67 C -0.21977(19) 0.4009(3) 0.61740(17) 0.0326(10) Uani 1 1 d . . .
H67 H -0.2442 0.4532 0.6064 0.039 Uiso 1 1 calc R . .
C68 C -0.2119(2) 0.3386(4) 0.57538(18) 0.0437(12) Uani 1 1 d . . .
H68 H -0.2311 0.3477 0.5356 0.052 Uiso 1 1 calc R . .
C69 C -0.1747(2) 0.2606(3) 0.59201(18) 0.0389(11) Uani 1 1 d . . .
H69 H -0.1698 0.2167 0.5637 0.047 Uiso 1 1 calc R . .
C70 C -0.14492(19) 0.2493(3) 0.65160(17) 0.0281(9) Uani 1 1 d . . .
C71 C -0.10373(19) 0.1761(3) 0.68047(18) 0.0309(10) Uani 1 1 d . . .
C72 C -0.0473(2) 0.0583(3) 0.7045(2) 0.0407(12) Uani 1 1 d . . .
C73 C -0.04623(19) 0.1097(2) 0.7578(2) 0.0287(10) Uani 1 1 d . . .
C74 C -0.0110(2) 0.0816(3) 0.8116(2) 0.0340(10) Uani 1 1 d . . .
H74 H -0.0111 0.1156 0.8461 0.041 Uiso 1 1 calc R . .
C75 C 0.0250(2) 0.0007(3) 0.8132(3) 0.0487(14) Uani 1 1 d . . .
H75 H 0.0498 -0.0195 0.8490 0.058 Uiso 1 1 calc R . .
C76 C 0.0234(3) -0.0503(3) 0.7599(3) 0.0584(17) Uani 1 1 d . . .
H76 H 0.0476 -0.1041 0.7617 0.070 Uiso 1 1 calc R . .
C77 C -0.0116(2) -0.0241(3) 0.7068(3) 0.0520(15) Uani 1 1 d . . .
H77 H -0.0122 -0.0592 0.6727 0.062 Uiso 1 1 calc R . .
C78 C -0.19753(17) 0.4404(2) 0.73042(16) 0.0193(8) Uani 1 1 d . . .
C79 C -0.22552(17) 0.5307(2) 0.79601(17) 0.0220(8) Uani 1 1 d . . .
C80 C -0.25245(19) 0.5973(3) 0.82893(19) 0.0302(9) Uani 1 1 d . . .
H80 H -0.2795 0.6428 0.8096 0.036 Uiso 1 1 calc R . .
C81 C -0.2385(2) 0.5949(3) 0.89000(19) 0.0307(9) Uani 1 1 d . . .
H81 H -0.2567 0.6391 0.9123 0.037 Uiso 1 1 calc R . .
C82 C -0.19736(19) 0.5271(3) 0.91977(18) 0.0267(9) Uani 1 1 d . . .
H82 H -0.1884 0.5278 0.9614 0.032 Uiso 1 1 calc R . .
C83 C -0.16990(18) 0.4595(2) 0.88915(16) 0.0209(8) Uani 1 1 d . . .
H83 H -0.1425 0.4149 0.9091 0.025 Uiso 1 1 calc R . .
C84 C -0.18505(17) 0.4611(2) 0.82681(16) 0.0178(8) Uani 1 1 d . . .
C85 C 0.40235(17) 0.9427(2) 0.76817(15) 0.0195(7) Uani 1 1 d . . .
H85 H 0.3558 0.9505 0.7789 0.023 Uiso 1 1 calc R . .
C86 C 0.41839(17) 0.8426(2) 0.77102(15) 0.0197(8) Uani 1 1 d . . .
H86 H 0.4656 0.8340 0.7619 0.024 Uiso 1 1 calc R . .
C87 C 0.41507(19) 0.8064(3) 0.83394(15) 0.0243(8) Uani 1 1 d . . .
H87A H 0.3682 0.8121 0.8433 0.029 Uiso 1 1 calc R . .
H87B H 0.4273 0.7435 0.8356 0.029 Uiso 1 1 calc R . .
C88 C 0.4647(2) 0.8579(3) 0.87973(16) 0.0280(9) Uani 1 1 d . . .
H88A H 0.5118 0.8473 0.8726 0.034 Uiso 1 1 calc R . .
H88B H 0.4604 0.8365 0.9197 0.034 Uiso 1 1 calc R . .
C89 C 0.4497(2) 0.9583(2) 0.87627(16) 0.0274(9) Uani 1 1 d . . .
H89A H 0.4836 0.9894 0.9046 0.033 Uiso 1 1 calc R . .
H89B H 0.4043 0.9694 0.8876 0.033 Uiso 1 1 calc R . .
C90 C 0.45189(18) 0.9954(2) 0.81313(15) 0.0209(8) Uani 1 1 d . . .
H90A H 0.4387 1.0581 0.8117 0.025 Uiso 1 1 calc R . .
H90B H 0.4986 0.9908 0.8033 0.025 Uiso 1 1 calc R . .
C91 C 0.30504(17) 0.6725(2) 0.67872(16) 0.0215(8) Uani 1 1 d . . .
C92 C 0.34832(18) 0.7192(2) 0.72480(16) 0.0209(8) Uani 1 1 d . . .
H92 H 0.3628 0.6881 0.7601 0.025 Uiso 1 1 calc R . .
C93 C 0.28420(18) 0.5853(2) 0.69224(17) 0.0235(8) Uani 1 1 d . . .
H93 H 0.2994 0.5616 0.7300 0.028 Uiso 1 1 calc R . .
C94 C 0.24216(19) 0.5345(2) 0.65129(17) 0.0260(9) Uani 1 1 d . . .
H94 H 0.2277 0.4779 0.6613 0.031 Uiso 1 1 calc R . .
C95 C 0.2217(2) 0.5699(3) 0.5944(2) 0.0371(11) Uani 1 1 d . . .
H95 H 0.1941 0.5359 0.5657 0.045 Uiso 1 1 calc R . .
C96 C 0.2418(2) 0.6549(3) 0.57982(18) 0.0358(11) Uani 1 1 d . . .
H96 H 0.2275 0.6769 0.5415 0.043 Uiso 1 1 calc R . .
C97 C 0.2828(2) 0.7080(2) 0.62143(17) 0.0260(9) Uani 1 1 d . . .
C98 C 0.42959(18) 1.0387(2) 0.68689(16) 0.0193(8) Uani 1 1 d . . .
H98 H 0.4576 1.0719 0.7157 0.023 Uiso 1 1 calc R . .
C99 C 0.42257(19) 1.0684(2) 0.62565(16) 0.0218(8) Uani 1 1 d . . .
C100 C 0.37406(18) 1.0321(2) 0.57923(16) 0.0203(8) Uani 1 1 d . . .
C101 C 0.3673(2) 1.0726(3) 0.52259(17) 0.0267(9) Uani 1 1 d . . .
H101 H 0.3347 1.0504 0.4920 0.032 Uiso 1 1 calc R . .
C102 C 0.4069(2) 1.1429(3) 0.51124(17) 0.0275(9) Uani 1 1 d . . .
H102 H 0.4012 1.1678 0.4730 0.033 Uiso 1 1 calc R . .
C103 C 0.4567(2) 1.1792(3) 0.55615(18) 0.0320(9) Uani 1 1 d . . .
H103 H 0.4844 1.2268 0.5477 0.038 Uiso 1 1 calc R . .
C104 C 0.4636(2) 1.1429(3) 0.61288(17) 0.0259(9) Uani 1 1 d . . .
H104 H 0.4955 1.1673 0.6432 0.031 Uiso 1 1 calc R . .
C105 C 0.1862(2) 0.9239(3) 0.64784(19) 0.0354(10) Uani 1 1 d . . .
H10A H 0.1787 0.8631 0.6348 0.053 Uiso 1 1 calc R . .
H10B H 0.1872 0.9619 0.6136 0.053 Uiso 1 1 calc R . .
H10C H 0.1492 0.9423 0.6690 0.053 Uiso 1 1 calc R . .
C106 C 0.5185(3) 0.8554(4) 0.6290(3) 0.0650(16) Uani 1 1 d . . .
H10D H 0.5248 0.9136 0.6469 0.097 Uiso 1 1 calc R . .
H10E H 0.5340 0.8560 0.5904 0.097 Uiso 1 1 calc R . .
H10F H 0.5449 0.8123 0.6543 0.097 Uiso 1 1 calc R . .
C107 C 0.93724(17) 0.6926(2) 0.74576(15) 0.0211(8) Uani 1 1 d . . .
H107 H 0.9723 0.7376 0.7403 0.025 Uiso 1 1 calc R . .
C108 C 0.87575(18) 0.7409(2) 0.76451(15) 0.0210(8) Uani 1 1 d . . .
H108 H 0.8417 0.6953 0.7714 0.025 Uiso 1 1 calc R . .
C109 C 0.89443(19) 0.7920(3) 0.82282(16) 0.0254(8) Uani 1 1 d . . .
H10G H 0.8529 0.8173 0.8350 0.030 Uiso 1 1 calc R . .
H10H H 0.9255 0.8408 0.8168 0.030 Uiso 1 1 calc R . .
C110 C 0.9296(2) 0.7295(3) 0.87228(16) 0.0319(9) Uani 1 1 d . . .
H163 H 0.9455 0.7642 0.9080 0.038 Uiso 1 1 calc R . .
H11B H 0.8962 0.6861 0.8824 0.038 Uiso 1 1 calc R . .
C111 C 0.99097(19) 0.6807(3) 0.85189(17) 0.0329(10) Uani 1 1 d . . .
H11C H 1.0261 0.7240 0.8452 0.039 Uiso 1 1 calc R . .
H11D H 1.0110 0.6402 0.8833 0.039 Uiso 1 1 calc R . .
C112 C 0.96928(19) 0.6277(3) 0.79430(16) 0.0252(8) Uani 1 1 d . . .
H11E H 1.0093 0.5985 0.7819 0.030 Uiso 1 1 calc R . .
H11F H 0.9358 0.5821 0.8010 0.030 Uiso 1 1 calc R . .
C113 C 0.94084(18) 0.5794(2) 0.66998(16) 0.0202(8) Uani 1 1 d . . .
H113 H 0.9735 0.5515 0.6981 0.024 Uiso 1 1 calc R . .
C114 C 0.92579(18) 0.5376(2) 0.61208(15) 0.0209(8) Uani 1 1 d . . .
C115 C 0.87960(18) 0.5760(2) 0.56491(15) 0.0190(8) Uani 1 1 d . . .
C116 C 0.8666(2) 0.5290(3) 0.51022(16) 0.0265(9) Uani 1 1 d . . .
H116 H 0.8352 0.5515 0.4788 0.032 Uiso 1 1 calc R . .
C117 C 0.9012(2) 0.4482(3) 0.50322(17) 0.0315(10) Uani 1 1 d . . .
H117 H 0.8929 0.4178 0.4669 0.038 Uiso 1 1 calc R . .
C118 C 0.9478(2) 0.4129(3) 0.54989(17) 0.0309(10) Uani 1 1 d . . .
H118 H 0.9707 0.3595 0.5448 0.037 Uiso 1 1 calc R . .
C119 C 0.9594(2) 0.4572(3) 0.60286(17) 0.0274(9) Uani 1 1 d . . .
H119 H 0.9907 0.4335 0.6339 0.033 Uiso 1 1 calc R . .
C120 C 0.82045(19) 0.8734(2) 0.71676(16) 0.0246(8) Uani 1 1 d . . .
H120 H 0.8255 0.8979 0.7551 0.030 Uiso 1 1 calc R . .
C121 C 0.78600(19) 0.9273(2) 0.66926(17) 0.0241(8) Uani 1 1 d . . .
C122 C 0.7634(2) 1.0122(3) 0.68348(19) 0.0302(9) Uani 1 1 d . . .
H122 H 0.7721 1.0316 0.7231 0.036 Uiso 1 1 calc R . .
C123 C 0.7292(2) 1.0675(3) 0.6414(2) 0.0337(10) Uani 1 1 d . . .
H123 H 0.7140 1.1234 0.6521 0.040 Uiso 1 1 calc R . .
C124 C 0.7172(2) 1.0392(3) 0.5824(2) 0.0351(10) Uani 1 1 d . . .
H124 H 0.6950 1.0771 0.5531 0.042 Uiso 1 1 calc R . .
C125 C 0.7378(2) 0.9556(3) 0.56682(19) 0.0312(10) Uani 1 1 d . . .
H125 H 0.7285 0.9374 0.5270 0.037 Uiso 1 1 calc R . .
C126 C 0.77236(19) 0.8974(2) 0.60939(18) 0.0256(9) Uani 1 1 d . . .
C127 C 0.68852(19) 0.6970(3) 0.6599(2) 0.0326(10) Uani 1 1 d . . .
H164 H 0.6787 0.7375 0.6267 0.049 Uiso 1 1 calc R . .
H12B H 0.6919 0.7299 0.6968 0.049 Uiso 1 1 calc R . .
H12C H 0.6520 0.6537 0.6584 0.049 Uiso 1 1 calc R . .
C128 C 1.0035(3) 0.7659(4) 0.6009(3) 0.0608(15) Uani 1 1 d . . .
H12D H 0.9931 0.7142 0.5760 0.091 Uiso 1 1 calc R . .
H12E H 1.0312 0.7485 0.6378 0.091 Uiso 1 1 calc R . .
H12F H 1.0285 0.8086 0.5804 0.091 Uiso 1 1 calc R . .
C129 C 0.8159(2) 0.0851(3) 0.9348(2) 0.0363(10) Uani 1 1 d . . .
C130 C 0.4437(3) 0.4869(3) 0.5010(2) 0.0461(12) Uani 1 1 d . . .
H13X H 0.4346 0.5042 0.4596 0.069 Uiso 1 1 calc R . .
H13Y H 0.4285 0.4265 0.5053 0.069 Uiso 1 1 calc R . .
H13C H 0.4925 0.4909 0.5147 0.069 Uiso 1 1 calc R . .
C131 C 0.3394(3) 0.5425(4) 0.9201(2) 0.0664(18) Uani 1 1 d . . .
H13D H 0.3140 0.4895 0.9067 0.100 Uiso 1 1 calc R . .
H13E H 0.3562 0.5706 0.8867 0.100 Uiso 1 1 calc R . .
H13F H 0.3095 0.5832 0.9372 0.100 Uiso 1 1 calc R . .
C132 C 0.8353(2) 0.0347(3) 0.8827(2) 0.0467(12) Uani 1 1 d . . .
H13G H 0.8014 -0.0109 0.8709 0.070 Uiso 1 1 calc R . .
H13H H 0.8799 0.0075 0.8938 0.070 Uiso 1 1 calc R . .
H13I H 0.8372 0.0750 0.8498 0.070 Uiso 1 1 calc R . .
C133 C 0.8909(2) 0.3271(4) 0.0380(2) 0.0523(13) Uani 1 1 d . . .
H13J H 0.8774 0.2666 0.0280 0.078 Uiso 1 1 calc R . .
H13K H 0.8551 0.3672 0.0209 0.078 Uiso 1 1 calc R . .
H13L H 0.8982 0.3338 0.0808 0.078 Uiso 1 1 calc R . .
C134 C 0.5414(3) 0.6639(4) 0.9869(3) 0.084(2) Uani 1 1 d . . .
H13M H 0.5703 0.6121 0.9864 0.125 Uiso 1 1 calc R . .
H13N H 0.5260 0.6690 1.0253 0.125 Uiso 1 1 calc R . .
H13O H 0.5672 0.7164 0.9794 0.125 Uiso 1 1 calc R . .
C135 C 0.9379(4) 0.1144(7) 0.5021(4) 0.108(3) Uani 1 1 d . . .
C136 C 0.9840(4) 0.5691(4) 0.0102(4) 0.094(2) Uani 1 1 d . . .
H13R H 0.9405 0.5713 0.0253 0.112 Uiso 1 1 calc R . .
H13S H 0.9759 0.5608 -0.0325 0.112 Uiso 1 1 calc R . .
H13T H 1.0086 0.6241 0.0194 0.112 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.922(3) . ?
Fe1 N4 1.940(3) . ?
Fe1 N8 1.942(3) . ?
Fe1 N6 1.953(3) . ?
Fe1 C2 1.955(3) . ?
Fe1 C1 1.961(3) . ?
Fe2 C65 1.913(4) . ?
Fe2 N20 1.925(3) . ?
Fe2 N17 1.934(3) . ?
Fe2 N19 1.942(3) . ?
Fe2 C64 1.949(4) . ?
Fe2 C63 1.959(4) . ?
Mn1 O3 1.871(2) . ?
Mn1 O4 1.889(2) . ?
Mn1 N9 1.995(3) . ?
Mn1 N10 2.001(3) . ?
Mn1 N15 2.260(3) . ?
Mn1 N1 2.320(3) . ?
Mn2 O2 1.869(2) . ?
Mn2 O1 1.892(2) . ?
Mn2 N12 1.989(3) . ?
Mn2 N11 1.999(3) . ?
Mn2 N13 2.268(3) . ?
Mn2 N2 2.289(3) . ?
Mn3 O6 1.883(3) . ?
Mn3 O5 1.886(3) . ?
Mn3 N22 1.965(3) . ?
Mn3 N21 1.995(3) . ?
Mn3 O8 2.287(2) . ?
Mn3 O7 2.315(3) . ?
Mn3 H7A 2.1775 . ?
Mn4 O9 1.874(2) . ?
Mn4 O10 1.882(3) . ?
Mn4 N24 1.990(3) . ?
Mn4 N23 2.001(3) . ?
Mn4 O12 2.250(3) . ?
Mn4 O11 2.308(3) . ?
O1 C55 1.320(4) . ?
O2 C58 1.319(4) . ?
O3 C42 1.323(4) . ?
O4 C35 1.305(5) . ?
O5 C97 1.330(4) . ?
O6 C100 1.323(4) . ?
O7 C106 1.346(6) . ?
O7 H7A 0.8507 . ?
O8 C105 1.421(4) . ?
O8 H8A 0.8628 . ?
O9 C115 1.322(4) . ?
O10 C126 1.349(4) . ?
O11 C128 1.416(6) . ?
O11 H11A 0.8221 . ?
O12 C127 1.411(4) . ?
O12 H12A 0.8419 . ?
O14 C133 1.374(5) . ?
O14 H14 0.8200 . ?
O15 C136 1.342(7) . ?
O15 H15 0.8200 . ?
O16 C135 1.446(8) . ?
O17 C134 1.422(6) . ?
O19 C130 1.402(6) . ?
O19 H19 0.8756 . ?
O20 C131 1.391(6) . ?
O20 H20 0.8200 . ?
N1 C1 1.149(4) . ?
N2 C2 1.144(4) . ?
N3 C3 1.153(4) . ?
N4 C8 1.337(4) . ?
N4 C4 1.342(4) . ?
N5 C16 1.338(4) . ?
N5 C22 1.386(4) . ?
N6 C16 1.373(4) . ?
N6 C17 1.381(4) . ?
N7 C9 1.324(4) . ?
N7 C10 1.388(5) . ?
N8 C9 1.365(4) . ?
N8 C15 1.394(4) . ?
N9 C36 1.282(4) . ?
N9 C24 1.484(4) . ?
N10 C29 1.277(4) . ?
N10 C23 1.489(4) . ?
N11 C56 1.288(4) . ?
N11 C43 1.484(4) . ?
N12 C49 1.276(4) . ?
N12 C44 1.487(4) . ?
N13 C63 1.154(4) . ?
N14 C65 1.153(5) . ?
N15 C64 1.157(4) 1_655 ?
N16 C71 1.316(5) . ?
N16 C72 1.377(6) . ?
N17 C73 1.368(5) . ?
N17 C71 1.378(5) . ?
N18 C78 1.325(5) . ?
N18 C79 1.379(5) . ?
N19 C78 1.356(5) . ?
N19 C84 1.391(4) . ?
N20 C66 1.342(5) . ?
N20 C70 1.347(5) . ?
N21 C92 1.303(5) . ?
N21 C86 1.485(4) . ?
N22 C98 1.290(4) . ?
N22 C85 1.485(4) . ?
N23 C120 1.288(5) . ?
N23 C108 1.480(5) . ?
N24 C113 1.285(4) . ?
N24 C107 1.481(4) . ?
N25 C129 1.130(5) . ?
C4 C5 1.384(5) . ?
C4 C16 1.453(5) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.459(5) . ?
C10 C11 1.398(5) . ?
C10 C15 1.410(5) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 H160 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9300 . ?
C17 C18 1.392(5) . ?
C17 C22 1.422(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.368(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.399(5) . ?
C21 H21 0.9300 . ?
C23 C28 1.518(5) . ?
C23 C24 1.529(5) . ?
C23 H23 0.9800 . ?
C24 C25 1.519(5) . ?
C24 H24 0.9800 . ?
C25 C26 1.521(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.506(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.531(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.442(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.410(5) . ?
C30 C35 1.413(6) . ?
C31 C32 1.355(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.425(5) . ?
C34 H34 0.9300 . ?
C36 C37 1.430(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.402(5) . ?
C37 C42 1.427(5) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.402(5) . ?
C41 H41 0.9300 . ?
C43 C48 1.523(4) . ?
C43 C44 1.531(4) . ?
C43 H43 0.9800 . ?
C44 C45 1.522(5) . ?
C44 H44 0.9800 . ?
C45 C46 1.528(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.526(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.520(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.433(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.406(5) . ?
C50 C55 1.420(5) . ?
C51 C52 1.373(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.387(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.405(5) . ?
C54 H54 0.9300 . ?
C56 C57 1.436(5) . ?
C56 H56 0.9300 . ?
C57 C62 1.410(5) . ?
C57 C58 1.410(5) . ?
C58 C59 1.411(5) . ?
C59 C60 1.365(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.380(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.379(5) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C64 N15 1.157(4) 1_455 ?
C66 C67 1.398(5) . ?
C66 C78 1.458(5) . ?
C67 C68 1.353(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.395(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.395(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.455(6) . ?
C72 C77 1.413(6) . ?
C72 C73 1.423(6) . ?
C73 C74 1.371(6) . ?
C74 C75 1.396(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.420(8) . ?
C75 H75 0.9300 . ?
C76 C77 1.350(8) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C79 C80 1.389(5) . ?
C79 C84 1.425(5) . ?
C80 C81 1.365(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.404(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.374(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.394(5) . ?
C83 H83 0.9300 . ?
C85 C90 1.517(5) . ?
C85 C86 1.527(5) . ?
C85 H85 0.9800 . ?
C86 C87 1.528(5) . ?
C86 H86 0.9800 . ?
C87 C88 1.519(5) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.528(5) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.534(5) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C97 1.406(5) . ?
C91 C93 1.411(5) . ?
C91 C92 1.424(5) . ?
C92 H92 0.9300 . ?
C93 C94 1.373(5) . ?
C93 H93 0.9300 . ?
C94 C95 1.392(6) . ?
C94 H94 0.9300 . ?
C95 C96 1.382(6) . ?
C95 H95 0.9300 . ?
C96 C97 1.392(5) . ?
C96 H96 0.9300 . ?
C98 C99 1.438(5) . ?
C98 H98 0.9300 . ?
C99 C100 1.414(5) . ?
C99 C104 1.425(5) . ?
C100 C101 1.402(5) . ?
C101 C102 1.351(5) . ?
C101 H101 0.9300 . ?
C102 C103 1.406(6) . ?
C102 H102 0.9300 . ?
C103 C104 1.377(5) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C106 H10D 0.9600 . ?
C106 H10E 0.9600 . ?
C106 H10F 0.9600 . ?
C107 C108 1.511(5) . ?
C107 C112 1.527(5) . ?
C107 H107 0.9800 . ?
C108 C109 1.519(5) . ?
C108 H108 0.9800 . ?
C109 C110 1.538(5) . ?
C109 H10G 0.9700 . ?
C109 H10H 0.9700 . ?
C110 C111 1.528(5) . ?
C110 H163 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.528(5) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 C114 1.439(5) . ?
C113 H113 0.9300 . ?
C114 C119 1.399(5) . ?
C114 C115 1.414(5) . ?
C115 C116 1.410(5) . ?
C116 C117 1.403(5) . ?
C116 H116 0.9300 . ?
C117 C118 1.392(5) . ?
C117 H117 0.9300 . ?
C118 C119 1.355(5) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 C121 1.429(5) . ?
C120 H120 0.9300 . ?
C121 C122 1.396(5) . ?
C121 C126 1.410(5) . ?
C122 C123 1.359(6) . ?
C122 H122 0.9300 . ?
C123 C124 1.382(6) . ?
C123 H123 0.9300 . ?
C124 C125 1.374(6) . ?
C124 H124 0.9300 . ?
C125 C126 1.395(5) . ?
C125 H125 0.9300 . ?
C127 H164 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?
C129 C132 1.489(6) . ?
C130 H13X 0.9600 . ?
C130 H13Y 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
C133 H13J 0.9600 . ?
C133 H13K 0.9600 . ?
C133 H13L 0.9600 . ?
C134 H13M 0.9600 . ?
C134 H13N 0.9600 . ?
C134 H13O 0.9600 . ?
C136 H13R 0.9600 . ?
C136 H13S 0.9600 . ?
C136 H13T 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 N4 179.53(13) . . ?
C3 Fe1 N8 99.22(14) . . ?
N4 Fe1 N8 80.97(12) . . ?
C3 Fe1 N6 99.33(13) . . ?
N4 Fe1 N6 80.46(12) . . ?
N8 Fe1 N6 161.34(12) . . ?
C3 Fe1 C2 88.86(14) . . ?
N4 Fe1 C2 90.72(12) . . ?
N8 Fe1 C2 88.94(13) . . ?
N6 Fe1 C2 89.49(13) . . ?
C3 Fe1 C1 87.85(13) . . ?
N4 Fe1 C1 92.57(12) . . ?
N8 Fe1 C1 92.33(12) . . ?
N6 Fe1 C1 90.30(12) . . ?
C2 Fe1 C1 176.62(14) . . ?
C65 Fe2 N20 178.93(14) . . ?
C65 Fe2 N17 98.74(14) . . ?
N20 Fe2 N17 81.32(13) . . ?
C65 Fe2 N19 99.53(14) . . ?
N20 Fe2 N19 80.43(12) . . ?
N17 Fe2 N19 161.68(13) . . ?
C65 Fe2 C64 90.64(14) . . ?
N20 Fe2 C64 90.43(13) . . ?
N17 Fe2 C64 90.57(13) . . ?
N19 Fe2 C64 87.98(13) . . ?
C65 Fe2 C63 87.99(15) . . ?
N20 Fe2 C63 90.94(13) . . ?
N17 Fe2 C63 93.64(13) . . ?
N19 Fe2 C63 88.25(13) . . ?
C64 Fe2 C63 175.72(14) . . ?
O3 Mn1 O4 92.56(11) . . ?
O3 Mn1 N9 93.15(11) . . ?
O4 Mn1 N9 173.01(11) . . ?
O3 Mn1 N10 175.08(11) . . ?
O4 Mn1 N10 91.81(11) . . ?
N9 Mn1 N10 82.66(11) . . ?
O3 Mn1 N15 90.35(11) . . ?
O4 Mn1 N15 94.75(11) . . ?
N9 Mn1 N15 89.25(11) . . ?
N10 Mn1 N15 87.04(11) . . ?
O3 Mn1 N1 88.86(10) . . ?
O4 Mn1 N1 95.73(10) . . ?
N9 Mn1 N1 80.36(10) . . ?
N10 Mn1 N1 92.96(11) . . ?
N15 Mn1 N1 169.52(11) . . ?
O2 Mn2 O1 93.56(10) . . ?
O2 Mn2 N12 175.21(11) . . ?
O1 Mn2 N12 91.01(11) . . ?
O2 Mn2 N11 92.88(11) . . ?
O1 Mn2 N11 173.56(11) . . ?
N12 Mn2 N11 82.55(11) . . ?
O2 Mn2 N13 89.91(11) . . ?
O1 Mn2 N13 96.03(10) . . ?
N12 Mn2 N13 91.01(11) . . ?
N11 Mn2 N13 84.07(11) . . ?
O2 Mn2 N2 91.65(10) . . ?
O1 Mn2 N2 95.27(10) . . ?
N12 Mn2 N2 86.53(11) . . ?
N11 Mn2 N2 84.44(10) . . ?
N13 Mn2 N2 168.47(11) . . ?
O6 Mn3 O5 93.06(11) . . ?
O6 Mn3 N22 91.75(11) . . ?
O5 Mn3 N22 175.09(12) . . ?
O6 Mn3 N21 174.03(12) . . ?
O5 Mn3 N21 92.77(12) . . ?
N22 Mn3 N21 82.40(12) . . ?
O6 Mn3 O8 90.72(10) . . ?
O5 Mn3 O8 93.99(11) . . ?
N22 Mn3 O8 86.92(10) . . ?
N21 Mn3 O8 90.12(10) . . ?
O6 Mn3 O7 92.07(12) . . ?
O5 Mn3 O7 90.02(12) . . ?
N22 Mn3 O7 88.84(12) . . ?
N21 Mn3 O7 86.67(12) . . ?
O8 Mn3 O7 174.99(11) . . ?
O6 Mn3 H7A 78.2 . . ?
O5 Mn3 H7A 74.6 . . ?
N22 Mn3 H7A 105.5 . . ?
N21 Mn3 H7A 102.2 . . ?
O8 Mn3 H7A 163.4 . . ?
O7 Mn3 H7A 21.5 . . ?
O9 Mn4 O10 94.31(10) . . ?
O9 Mn4 N24 92.25(11) . . ?
O10 Mn4 N24 170.65(12) . . ?
O9 Mn4 N23 173.49(12) . . ?
O10 Mn4 N23 91.74(11) . . ?
N24 Mn4 N23 82.02(12) . . ?
O9 Mn4 O12 89.85(11) . . ?
O10 Mn4 O12 91.85(10) . . ?
N24 Mn4 O12 94.83(10) . . ?
N23 Mn4 O12 87.57(11) . . ?
O9 Mn4 O11 90.63(11) . . ?
O10 Mn4 O11 88.11(11) . . ?
N24 Mn4 O11 85.16(11) . . ?
N23 Mn4 O11 91.96(11) . . ?
O12 Mn4 O11 179.53(10) . . ?
C55 O1 Mn2 125.2(2) . . ?
C58 O2 Mn2 128.0(2) . . ?
C42 O3 Mn1 128.5(2) . . ?
C35 O4 Mn1 128.7(2) . . ?
C97 O5 Mn3 128.5(2) . . ?
C100 O6 Mn3 125.9(2) . . ?
C106 O7 Mn3 140.7(3) . . ?
C106 O7 H7A 132.0 . . ?
Mn3 O7 H7A 70.1 . . ?
C105 O8 Mn3 117.5(2) . . ?
C105 O8 H8A 103.1 . . ?
Mn3 O8 H8A 113.2 . . ?
C115 O9 Mn4 129.1(2) . . ?
C126 O10 Mn4 129.2(2) . . ?
C128 O11 Mn4 125.5(3) . . ?
C128 O11 H11A 122.2 . . ?
Mn4 O11 H11A 84.0 . . ?
C127 O12 Mn4 121.4(2) . . ?
C127 O12 H12A 104.4 . . ?
Mn4 O12 H12A 118.9 . . ?
C133 O14 H14 109.5 . . ?
C136 O15 H15 109.5 . . ?
C130 O19 H19 106.8 . . ?
C131 O20 H20 109.5 . . ?
C1 N1 Mn1 151.5(3) . . ?
C2 N2 Mn2 145.8(3) . . ?
C8 N4 C4 121.8(3) . . ?
C8 N4 Fe1 118.7(2) . . ?
C4 N4 Fe1 119.4(2) . . ?
C16 N5 C22 103.4(3) . . ?
C16 N6 C17 104.7(3) . . ?
C16 N6 Fe1 113.9(2) . . ?
C17 N6 Fe1 141.4(2) . . ?
C9 N7 C10 103.4(3) . . ?
C9 N8 C15 104.2(3) . . ?
C9 N8 Fe1 114.0(2) . . ?
C15 N8 Fe1 141.6(2) . . ?
C36 N9 C24 122.1(3) . . ?
C36 N9 Mn1 125.0(2) . . ?
C24 N9 Mn1 112.5(2) . . ?
C29 N10 C23 121.6(3) . . ?
C29 N10 Mn1 125.8(2) . . ?
C23 N10 Mn1 112.1(2) . . ?
C56 N11 C43 123.0(3) . . ?
C56 N11 Mn2 124.4(2) . . ?
C43 N11 Mn2 112.6(2) . . ?
C49 N12 C44 122.9(3) . . ?
C49 N12 Mn2 124.0(2) . . ?
C44 N12 Mn2 112.6(2) . . ?
C63 N13 Mn2 153.2(3) . . ?
C64 N15 Mn1 157.0(3) 1_655 . ?
C71 N16 C72 102.8(3) . . ?
C73 N17 C71 104.6(3) . . ?
C73 N17 Fe2 141.2(3) . . ?
C71 N17 Fe2 114.1(3) . . ?
C78 N18 C79 103.9(3) . . ?
C78 N19 C84 104.6(3) . . ?
C78 N19 Fe2 115.3(2) . . ?
C84 N19 Fe2 140.1(2) . . ?
C66 N20 C70 122.4(3) . . ?
C66 N20 Fe2 118.8(2) . . ?
C70 N20 Fe2 118.7(3) . . ?
C92 N21 C86 122.0(3) . . ?
C92 N21 Mn3 124.5(2) . . ?
C86 N21 Mn3 113.3(2) . . ?
C98 N22 C85 123.3(3) . . ?
C98 N22 Mn3 125.1(2) . . ?
C85 N22 Mn3 111.5(2) . . ?
C120 N23 C108 122.8(3) . . ?
C120 N23 Mn4 125.2(3) . . ?
C108 N23 Mn4 112.0(2) . . ?
C113 N24 C107 121.2(3) . . ?
C113 N24 Mn4 125.5(2) . . ?
C107 N24 Mn4 112.8(2) . . ?
N1 C1 Fe1 177.7(3) . . ?
N2 C2 Fe1 178.6(3) . . ?
N3 C3 Fe1 179.2(3) . . ?
N4 C4 C5 120.6(3) . . ?
N4 C4 C16 109.8(3) . . ?
C5 C4 C16 129.6(3) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N4 C8 C7 120.2(3) . . ?
N4 C8 C9 110.1(3) . . ?
C7 C8 C9 129.6(3) . . ?
N7 C9 N8 115.9(3) . . ?
N7 C9 C8 127.9(3) . . ?
N8 C9 C8 116.2(3) . . ?
N7 C10 C11 129.7(3) . . ?
N7 C10 C15 110.0(3) . . ?
C11 C10 C15 120.4(4) . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 122.2(4) . . ?
C14 C13 H160 118.9 . . ?
C12 C13 H160 118.9 . . ?
C15 C14 C13 116.6(4) . . ?
C15 C14 H14A 121.7 . . ?
C13 C14 H14A 121.7 . . ?
C14 C15 N8 131.6(3) . . ?
C14 C15 C10 121.9(3) . . ?
N8 C15 C10 106.5(3) . . ?
N5 C16 N6 115.3(3) . . ?
N5 C16 C4 128.4(3) . . ?
N6 C16 C4 116.2(3) . . ?
N6 C17 C18 131.6(3) . . ?
N6 C17 C22 106.7(3) . . ?
C18 C17 C22 121.6(3) . . ?
C19 C18 C17 116.6(3) . . ?
C19 C18 H18 121.7 . . ?
C17 C18 H18 121.7 . . ?
C18 C19 C20 122.0(4) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 117.9(4) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
N5 C22 C21 129.8(3) . . ?
N5 C22 C17 109.8(3) . . ?
C21 C22 C17 120.3(3) . . ?
N10 C23 C28 115.7(3) . . ?
N10 C23 C24 106.8(3) . . ?
C28 C23 C24 111.7(3) . . ?
N10 C23 H23 107.4 . . ?
C28 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
N9 C24 C25 116.8(3) . . ?
N9 C24 C23 106.4(3) . . ?
C25 C24 C23 110.7(3) . . ?
N9 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C23 C24 H24 107.5 . . ?
C24 C25 C26 110.1(3) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C27 C26 C25 111.2(3) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 112.0(3) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C23 C28 C27 109.0(3) . . ?
C23 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C23 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N10 C29 C30 125.6(3) . . ?
N10 C29 H29 117.2 . . ?
C30 C29 H29 117.2 . . ?
C31 C30 C35 120.1(4) . . ?
C31 C30 C29 117.4(4) . . ?
C35 C30 C29 122.2(3) . . ?
C32 C31 C30 121.7(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 122.1(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
O4 C35 C30 124.7(3) . . ?
O4 C35 C34 117.8(4) . . ?
C30 C35 C34 117.4(4) . . ?
N9 C36 C37 125.9(3) . . ?
N9 C36 H36 117.1 . . ?
C37 C36 H36 117.1 . . ?
C38 C37 C42 119.1(3) . . ?
C38 C37 C36 117.6(3) . . ?
C42 C37 C36 123.2(3) . . ?
C39 C38 C37 121.7(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
O3 C42 C41 118.3(3) . . ?
O3 C42 C37 123.9(3) . . ?
C41 C42 C37 117.7(3) . . ?
N11 C43 C48 116.6(3) . . ?
N11 C43 C44 106.9(3) . . ?
C48 C43 C44 109.8(3) . . ?
N11 C43 H43 107.8 . . ?
C48 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
N12 C44 C45 115.4(3) . . ?
N12 C44 C43 106.2(2) . . ?
C45 C44 C43 111.1(3) . . ?
N12 C44 H44 108.0 . . ?
C45 C44 H44 108.0 . . ?
C43 C44 H44 108.0 . . ?
C44 C45 C46 109.6(3) . . ?
C44 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C47 C46 C45 111.3(3) . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 111.7(3) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C43 109.3(3) . . ?
C47 C48 H48A 109.8 . . ?
C43 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C43 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
N12 C49 C50 125.3(3) . . ?
N12 C49 H49 117.3 . . ?
C50 C49 H49 117.3 . . ?
C51 C50 C55 119.5(3) . . ?
C51 C50 C49 117.7(3) . . ?
C55 C50 C49 122.7(3) . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 119.3(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 121.5(3) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
O1 C55 C54 118.5(3) . . ?
O1 C55 C50 123.1(3) . . ?
C54 C55 C50 118.4(3) . . ?
N11 C56 C57 125.1(3) . . ?
N11 C56 H56 117.4 . . ?
C57 C56 H56 117.4 . . ?
C62 C57 C58 119.4(3) . . ?
C62 C57 C56 116.7(3) . . ?
C58 C57 C56 123.8(3) . . ?
O2 C58 C57 123.8(3) . . ?
O2 C58 C59 117.7(3) . . ?
C57 C58 C59 118.5(3) . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 122.0(3) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C62 C61 C60 119.2(3) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C57 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
N13 C63 Fe2 176.7(3) . . ?
N15 C64 Fe2 176.0(3) 1_455 . ?
N14 C65 Fe2 178.0(3) . . ?
N20 C66 C67 119.1(4) . . ?
N20 C66 C78 110.7(3) . . ?
C67 C66 C78 130.1(4) . . ?
C68 C67 C66 120.3(4) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 119.6(4) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 119.3(4) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
N20 C70 C69 119.2(4) . . ?
N20 C70 C71 110.3(3) . . ?
C69 C70 C71 130.5(4) . . ?
N16 C71 N17 116.0(4) . . ?
N16 C71 C70 128.5(4) . . ?
N17 C71 C70 115.5(3) . . ?
N16 C72 C77 129.8(4) . . ?
N16 C72 C73 110.7(4) . . ?
C77 C72 C73 119.5(5) . . ?
N17 C73 C74 132.3(4) . . ?
N17 C73 C72 105.9(4) . . ?
C74 C73 C72 121.7(4) . . ?
C73 C74 C75 118.4(4) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C74 C75 C76 119.6(5) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C77 C76 C75 122.7(4) . . ?
C77 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
C76 C77 C72 118.1(5) . . ?
C76 C77 H77 121.0 . . ?
C72 C77 H77 121.0 . . ?
N18 C78 N19 115.9(3) . . ?
N18 C78 C66 129.3(3) . . ?
N19 C78 C66 114.6(3) . . ?
N18 C79 C80 131.3(4) . . ?
N18 C79 C84 109.5(3) . . ?
C80 C79 C84 119.3(3) . . ?
C81 C80 C79 119.0(4) . . ?
C81 C80 H80 120.5 . . ?
C79 C80 H80 120.5 . . ?
C80 C81 C82 121.2(4) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 H81 119.4 . . ?
C83 C82 C81 121.9(4) . . ?
C83 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C82 C83 C84 116.9(3) . . ?
C82 C83 H83 121.6 . . ?
C84 C83 H83 121.6 . . ?
N19 C84 C83 132.1(3) . . ?
N19 C84 C79 106.1(3) . . ?
C83 C84 C79 121.7(3) . . ?
N22 C85 C90 116.4(3) . . ?
N22 C85 C86 106.0(3) . . ?
C90 C85 C86 112.0(3) . . ?
N22 C85 H85 107.3 . . ?
C90 C85 H85 107.3 . . ?
C86 C85 H85 107.3 . . ?
N21 C86 C85 105.6(3) . . ?
N21 C86 C87 115.8(3) . . ?
C85 C86 C87 110.5(3) . . ?
N21 C86 H86 108.2 . . ?
C85 C86 H86 108.2 . . ?
C87 C86 H86 108.2 . . ?
C88 C87 C86 110.1(3) . . ?
C88 C87 H87A 109.7 . . ?
C86 C87 H87A 109.7 . . ?
C88 C87 H87B 109.7 . . ?
C86 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
C87 C88 C89 111.4(3) . . ?
C87 C88 H88A 109.3 . . ?
C89 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
C89 C88 H88B 109.3 . . ?
H88A C88 H88B 108.0 . . ?
C88 C89 C90 111.9(3) . . ?
C88 C89 H89A 109.2 . . ?
C90 C89 H89A 109.2 . . ?
C88 C89 H89B 109.2 . . ?
C90 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C85 C90 C89 109.4(3) . . ?
C85 C90 H90A 109.8 . . ?
C89 C90 H90A 109.8 . . ?
C85 C90 H90B 109.8 . . ?
C89 C90 H90B 109.8 . . ?
H90A C90 H90B 108.3 . . ?
C97 C91 C93 119.1(3) . . ?
C97 C91 C92 123.8(3) . . ?
C93 C91 C92 117.1(3) . . ?
N21 C92 C91 126.0(3) . . ?
N21 C92 H92 117.0 . . ?
C91 C92 H92 117.0 . . ?
C94 C93 C91 121.9(4) . . ?
C94 C93 H93 119.0 . . ?
C91 C93 H93 119.0 . . ?
C93 C94 C95 118.3(4) . . ?
C93 C94 H94 120.9 . . ?
C95 C94 H94 120.9 . . ?
C96 C95 C94 121.0(4) . . ?
C96 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C95 C96 C97 121.3(4) . . ?
C95 C96 H96 119.3 . . ?
C97 C96 H96 119.3 . . ?
O5 C97 C96 117.8(3) . . ?
O5 C97 C91 123.8(3) . . ?
C96 C97 C91 118.3(3) . . ?
N22 C98 C99 123.8(3) . . ?
N22 C98 H98 118.1 . . ?
C99 C98 H98 118.1 . . ?
C100 C99 C104 119.1(3) . . ?
C100 C99 C98 123.6(3) . . ?
C104 C99 C98 117.2(3) . . ?
O6 C100 C101 118.6(3) . . ?
O6 C100 C99 123.1(3) . . ?
C101 C100 C99 118.3(3) . . ?
C102 C101 C100 121.8(4) . . ?
C102 C101 H101 119.1 . . ?
C100 C101 H101 119.1 . . ?
C101 C102 C103 121.2(4) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C104 C103 C102 118.8(4) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C99 120.8(4) . . ?
C103 C104 H104 119.6 . . ?
C99 C104 H104 119.6 . . ?
O8 C105 H10A 109.5 . . ?
O8 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
O8 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
O7 C106 H10D 109.5 . . ?
O7 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
O7 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N24 C107 C108 106.8(3) . . ?
N24 C107 C112 115.2(3) . . ?
C108 C107 C112 111.3(3) . . ?
N24 C107 H107 107.8 . . ?
C108 C107 H107 107.8 . . ?
C112 C107 H107 107.8 . . ?
N23 C108 C107 106.2(3) . . ?
N23 C108 C109 116.1(3) . . ?
C107 C108 C109 112.4(3) . . ?
N23 C108 H108 107.3 . . ?
C107 C108 H108 107.3 . . ?
C109 C108 H108 107.3 . . ?
C108 C109 C110 110.3(3) . . ?
C108 C109 H10G 109.6 . . ?
C110 C109 H10G 109.6 . . ?
C108 C109 H10H 109.6 . . ?
C110 C109 H10H 109.6 . . ?
H10G C109 H10H 108.1 . . ?
C111 C110 C109 111.1(3) . . ?
C111 C110 H163 109.4 . . ?
C109 C110 H163 109.4 . . ?
C111 C110 H11B 109.4 . . ?
C109 C110 H11B 109.4 . . ?
H163 C110 H11B 108.0 . . ?
C112 C111 C110 111.7(3) . . ?
C112 C111 H11C 109.3 . . ?
C110 C111 H11C 109.3 . . ?
C112 C111 H11D 109.3 . . ?
C110 C111 H11D 109.3 . . ?
H11C C111 H11D 107.9 . . ?
C107 C112 C111 108.3(3) . . ?
C107 C112 H11E 110.0 . . ?
C111 C112 H11E 110.0 . . ?
C107 C112 H11F 110.0 . . ?
C111 C112 H11F 110.0 . . ?
H11E C112 H11F 108.4 . . ?
N24 C113 C114 126.1(3) . . ?
N24 C113 H113 116.9 . . ?
C114 C113 H113 116.9 . . ?
C119 C114 C115 120.0(3) . . ?
C119 C114 C113 118.0(3) . . ?
C115 C114 C113 122.0(3) . . ?
O9 C115 C116 117.4(3) . . ?
O9 C115 C114 124.5(3) . . ?
C116 C115 C114 118.0(3) . . ?
C117 C116 C115 119.9(3) . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C118 C117 C116 120.9(3) . . ?
C118 C117 H117 119.5 . . ?
C116 C117 H117 119.5 . . ?
C119 C118 C117 119.3(3) . . ?
C119 C118 H118 120.4 . . ?
C117 C118 H118 120.4 . . ?
C118 C119 C114 121.8(4) . . ?
C118 C119 H119 119.1 . . ?
C114 C119 H119 119.1 . . ?
N23 C120 C121 126.7(3) . . ?
N23 C120 H120 116.6 . . ?
C121 C120 H120 116.6 . . ?
C122 C121 C126 119.0(4) . . ?
C122 C121 C120 118.1(3) . . ?
C126 C121 C120 122.8(3) . . ?
C123 C122 C121 122.2(4) . . ?
C123 C122 H122 118.9 . . ?
C121 C122 H122 118.9 . . ?
C122 C123 C124 118.9(4) . . ?
C122 C123 H123 120.5 . . ?
C124 C123 H123 120.5 . . ?
C125 C124 C123 120.6(4) . . ?
C125 C124 H124 119.7 . . ?
C123 C124 H124 119.7 . . ?
C124 C125 C126 121.4(4) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
O10 C126 C125 118.8(3) . . ?
O10 C126 C121 123.4(3) . . ?
C125 C126 C121 117.8(3) . . ?
O12 C127 H164 109.5 . . ?
O12 C127 H12B 109.5 . . ?
H164 C127 H12B 109.5 . . ?
O12 C127 H12C 109.5 . . ?
H164 C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
O11 C128 H12D 109.5 . . ?
O11 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
O11 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
N25 C129 C132 177.5(5) . . ?
O19 C130 H13X 109.5 . . ?
O19 C130 H13Y 109.5 . . ?
H13X C130 H13Y 109.5 . . ?
O19 C130 H13C 109.5 . . ?
H13X C130 H13C 109.5 . . ?
H13Y C130 H13C 109.5 . . ?
O20 C131 H13D 109.5 . . ?
O20 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
O20 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O14 C133 H13J 109.5 . . ?
O14 C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
O14 C133 H13L 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
O17 C134 H13M 109.5 . . ?
O17 C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
O17 C134 H13O 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
O15 C136 H13R 109.5 . . ?
O15 C136 H13S 109.5 . . ?
H13R C136 H13S 109.5 . . ?
O15 C136 H13T 109.5 . . ?
H13R C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.060


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 995711'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C84H62Fe2Mn2N20O4, 2(C22H28MnN2O4),C2H3N,6(CH4O),2(H2O)'
_chemical_formula_sum            'C136 H149 Fe2 Mn4 N25 O20'
_chemical_formula_weight         2785.26

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'
Mn Mn 0.3368 0.7283 '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)
_chemical_absolute_configuration rm

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

_cell_length_a                   19.5297(5)
_cell_length_b                   14.9492(4)
_cell_length_c                   22.5824(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.188(2)
_cell_angle_gamma                90.00
_cell_volume                     6525.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2134
_cell_measurement_theta_min      2.456
_cell_measurement_theta_max      25.612

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24769
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18108
_reflns_number_gt                14155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+7.1227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.905(18)
_refine_ls_number_reflns         18108
_refine_ls_number_parameters     1697
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002

# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O16    ..  O18     ..       1.82 Ang.  
RESPONSE: The electronic density around some solvent molecule oxygen atoms 
is somewhat weak, making it impossible to accurately define the position 
of the hydrogen atoms bonded to the O atoms. As a result, some hydrogen bonds is missed,
therefore making the inter  D...A contact near. 
;
_vrf_PLAT306_2                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
RESPONSE: The electronic density around O13 and O18 is somewhat weak, making it 
impossible to accurately define the position of the 
hydrogen atoms bonded to the O atoms. 
;
# end Validation Reply Form

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 0.37636(5) 0.31433(6) 0.77828(4) 0.0178(2) Uani 1 1 d . . .
Fe2 Fe -0.11827(5) 0.29087(6) 0.77563(4) 0.0198(2) Uani 1 1 d . . .
Mn1 Mn 0.62771(5) 0.18273(7) 0.78322(4) 0.0203(2) Uani 1 1 d . . .
Mn2 Mn 0.12733(5) 0.43135(6) 0.77040(4) 0.0163(2) Uani 1 1 d . . .
Mn3 Mn 0.34579(6) 0.88131(8) 0.64994(5) 0.0344(3) Uani 1 1 d . . .
Mn4 Mn 0.84539(6) 0.72854(7) 0.63371(5) 0.0275(3) Uani 1 1 d . . .
O1 O 0.1197(2) 0.5529(3) 0.74723(18) 0.0217(11) Uani 1 1 d . . .
O2 O 0.1244(2) 0.3913(3) 0.69144(18) 0.0217(11) Uani 1 1 d . . .
O3 O 0.6189(2) 0.2115(3) 0.7021(2) 0.0284(12) Uani 1 1 d . . .
O4 O 0.6266(2) 0.0591(3) 0.7680(2) 0.0276(12) Uani 1 1 d . . .
O5 O 0.2978(3) 0.7916(4) 0.6044(2) 0.0537(17) Uani 1 1 d . . .
O6 O 0.3312(3) 0.9656(3) 0.5866(2) 0.0399(14) Uani 1 1 d . . .
O7 O 0.4487(4) 0.8321(5) 0.6222(3) 0.082(2) Uani 1 1 d . . .
H7A H 0.4173 0.8325 0.5919 0.099 Uiso 1 1 d R . .
O8 O 0.2489(2) 0.9326(3) 0.6860(2) 0.0296(11) Uani 1 1 d . . .
H8A H 0.2509 0.9884 0.6958 0.036 Uiso 1 1 d R . .
O9 O 0.8488(2) 0.6546(3) 0.5675(2) 0.0311(12) Uani 1 1 d . . .
O10 O 0.7894(3) 0.8158(3) 0.5904(2) 0.0369(13) Uani 1 1 d . . .
O11 O 0.9410(3) 0.8070(4) 0.6127(2) 0.0479(15) Uani 1 1 d . . .
H11A H 0.9132 0.8307 0.5866 0.058 Uiso 1 1 d R . .
O12 O 0.7522(2) 0.6525(3) 0.6561(2) 0.0355(13) Uani 1 1 d . . .
H12A H 0.7568 0.6172 0.6855 0.043 Uiso 1 1 d R . .
O13 O 0.4019(4) 0.7240(5) 0.5319(3) 0.083(2) Uani 1 1 d . . .
O14 O 0.9511(3) 0.3491(4) 0.0157(3) 0.0564(17) Uani 1 1 d . . .
H14 H 0.9497 0.3281 -0.0180 0.068 Uiso 1 1 calc R . .
O15 O 1.0220(4) 0.5047(6) 0.0326(5) 0.113(3) Uani 1 1 d . . .
H15 H 1.0006 0.4580 0.0245 0.135 Uiso 1 1 calc R . .
O16 O 0.9304(7) -0.0192(8) 0.5728(6) 0.181(6) Uani 1 1 d . . .
O17 O 0.4849(7) 0.6566(8) 0.9435(5) 0.167(5) Uani 1 1 d . . .
O18 O 0.8905(8) 0.8974(14) 0.5198(6) 0.251(9) Uani 1 1 d . . .
O19 O 0.4068(5) 0.5443(5) 0.5355(3) 0.098(3) Uani 1 1 d . . .
H19 H 0.4041 0.5167 0.5694 0.117 Uiso 1 1 d R . .
O20 O 0.3950(3) 0.5200(4) 0.9628(3) 0.0628(18) Uani 1 1 d . . .
H20 H 0.4122 0.4733 0.9528 0.075 Uiso 1 1 calc R . .
N1 N 0.5084(3) 0.1986(4) 0.7789(2) 0.0238(14) Uani 1 1 d . . .
N2 N 0.2457(3) 0.4299(4) 0.7855(2) 0.0230(13) Uani 1 1 d . . .
N3 N 0.4308(3) 0.3597(4) 0.9093(2) 0.0335(16) Uani 1 1 d . . .
N4 N 0.3410(3) 0.2861(4) 0.6958(2) 0.0186(12) Uani 1 1 d . . .
N5 N 0.2591(3) 0.0919(4) 0.7446(2) 0.0242(14) Uani 1 1 d . . .
N6 N 0.3230(3) 0.2086(4) 0.7902(2) 0.0207(13) Uani 1 1 d . . .
N7 N 0.4229(3) 0.4839(4) 0.6510(3) 0.0321(15) Uani 1 1 d . . .
N8 N 0.4163(3) 0.4148(4) 0.7396(2) 0.0195(13) Uani 1 1 d . . .
N9 N 0.6233(3) 0.3103(4) 0.8074(2) 0.0219(13) Uani 1 1 d . . .
N10 N 0.6416(3) 0.1630(4) 0.8716(2) 0.0233(13) Uani 1 1 d . . .
N11 N 0.1361(2) 0.3076(4) 0.8043(2) 0.0180(12) Uani 1 1 d . . .
N12 N 0.1339(2) 0.4650(3) 0.8562(2) 0.0172(12) Uani 1 1 d . . .
N13 N 0.0115(3) 0.4068(4) 0.7647(2) 0.0224(13) Uani 1 1 d . . .
N14 N -0.0579(3) 0.2652(4) 0.9079(3) 0.0392(17) Uani 1 1 d . . .
N15 N 0.7443(3) 0.1955(4) 0.7906(2) 0.0266(14) Uani 1 1 d . . .
N16 N -0.0810(3) 0.0985(5) 0.6599(3) 0.0450(19) Uani 1 1 d . . .
N17 N -0.0831(3) 0.1847(4) 0.7429(3) 0.0276(14) Uani 1 1 d . . .
N18 N -0.2314(3) 0.5151(4) 0.7325(3) 0.0270(14) Uani 1 1 d . . .
N19 N -0.1680(3) 0.4041(4) 0.7823(2) 0.0225(14) Uani 1 1 d . . .
N20 N -0.1534(3) 0.3084(4) 0.6925(2) 0.0245(14) Uani 1 1 d . . .
N21 N 0.3695(3) 0.8029(4) 0.7205(3) 0.0329(15) Uani 1 1 d . . .
N22 N 0.3989(3) 0.9684(4) 0.7038(3) 0.0307(15) Uani 1 1 d . . .
N23 N 0.8449(3) 0.7965(4) 0.7104(2) 0.0253(13) Uani 1 1 d . . .
N24 N 0.9128(3) 0.6531(4) 0.6856(2) 0.0253(14) Uani 1 1 d . . .
N25 N 0.7983(4) 0.1210(5) 0.9732(3) 0.0509(19) Uani 1 1 d . . .
C1 C 0.4592(3) 0.2419(4) 0.7775(3) 0.0191(15) Uani 1 1 d . . .
C2 C 0.2956(3) 0.3880(5) 0.7839(3) 0.0180(15) Uani 1 1 d . . .
C3 C 0.4098(3) 0.3428(5) 0.8601(3) 0.0221(16) Uani 1 1 d . . .
C4 C 0.3009(3) 0.2151(4) 0.6833(3) 0.0162(14) Uani 1 1 d . . .
C5 C 0.2709(4) 0.1977(5) 0.6257(3) 0.0325(18) Uani 1 1 d . . .
H5 H 0.2422 0.1483 0.6172 0.039 Uiso 1 1 calc R . .
C6 C 0.2841(4) 0.2550(5) 0.5808(3) 0.038(2) Uani 1 1 d . . .
H6 H 0.2639 0.2446 0.5415 0.046 Uiso 1 1 calc R . .
C7 C 0.3270(4) 0.3274(5) 0.5939(3) 0.0351(19) Uani 1 1 d . . .
H7 H 0.3368 0.3654 0.5636 0.042 Uiso 1 1 calc R . .
C8 C 0.3554(4) 0.3432(5) 0.6525(3) 0.0293(17) Uani 1 1 d . . .
C9 C 0.3995(3) 0.4156(4) 0.6781(3) 0.0228(16) Uani 1 1 d . . .
C10 C 0.4581(3) 0.5349(5) 0.6970(3) 0.0279(18) Uani 1 1 d . . .
C11 C 0.4933(4) 0.6155(5) 0.6945(4) 0.038(2) Uani 1 1 d . . .
H11 H 0.4954 0.6445 0.6584 0.046 Uiso 1 1 calc R . .
C12 C 0.5247(4) 0.6504(5) 0.7476(4) 0.037(2) Uani 1 1 d . . .
H12 H 0.5500 0.7030 0.7472 0.044 Uiso 1 1 calc R . .
C13 C 0.5199(4) 0.6092(5) 0.8023(4) 0.038(2) Uani 1 1 d . . .
H160 H 0.5412 0.6358 0.8374 0.046 Uiso 1 1 calc R . .
C14 C 0.4845(4) 0.5307(5) 0.8057(3) 0.0306(18) Uani 1 1 d . . .
H14A H 0.4814 0.5036 0.8423 0.037 Uiso 1 1 calc R . .
C15 C 0.4532(3) 0.4925(5) 0.7515(3) 0.0238(17) Uani 1 1 d . . .
C16 C 0.2931(3) 0.1682(5) 0.7379(3) 0.0220(16) Uani 1 1 d . . .
C17 C 0.3053(3) 0.1541(4) 0.8360(3) 0.0194(15) Uani 1 1 d . . .
C18 C 0.3188(3) 0.1590(5) 0.8973(3) 0.0248(17) Uani 1 1 d . . .
H18 H 0.3451 0.2054 0.9163 0.030 Uiso 1 1 calc R . .
C19 C 0.2922(4) 0.0933(5) 0.9293(3) 0.034(2) Uani 1 1 d . . .
H19A H 0.3007 0.0953 0.9709 0.041 Uiso 1 1 calc R . .
C20 C 0.2523(4) 0.0225(5) 0.9013(3) 0.037(2) Uani 1 1 d . . .
H20A H 0.2353 -0.0211 0.9247 0.045 Uiso 1 1 calc R . .
C21 C 0.2382(4) 0.0168(5) 0.8403(3) 0.0294(18) Uani 1 1 d . . .
H21 H 0.2114 -0.0295 0.8219 0.035 Uiso 1 1 calc R . .
C22 C 0.2650(3) 0.0819(5) 0.8072(3) 0.0261(17) Uani 1 1 d . . .
C23 C 0.6568(4) 0.2482(4) 0.9056(3) 0.0256(16) Uani 1 1 d . . .
H23 H 0.7055 0.2625 0.9043 0.031 Uiso 1 1 calc R . .
C24 C 0.6143(3) 0.3214(4) 0.8715(3) 0.0232(16) Uani 1 1 d . . .
H24 H 0.5656 0.3096 0.8747 0.028 Uiso 1 1 calc R . .
C25 C 0.6321(4) 0.4114(4) 0.8993(3) 0.0324(18) Uani 1 1 d . . .
H25A H 0.6027 0.4569 0.8781 0.039 Uiso 1 1 calc R . .
H25B H 0.6798 0.4260 0.8960 0.039 Uiso 1 1 calc R . .
C26 C 0.6219(4) 0.4106(5) 0.9648(3) 0.040(2) Uani 1 1 d . . .
H26A H 0.6351 0.4683 0.9826 0.048 Uiso 1 1 calc R . .
H26B H 0.5734 0.4009 0.9678 0.048 Uiso 1 1 calc R . .
C27 C 0.6642(4) 0.3388(6) 0.9985(3) 0.042(2) Uani 1 1 d . . .
H27A H 0.6556 0.3388 1.0398 0.050 Uiso 1 1 calc R . .
H27B H 0.7129 0.3514 0.9983 0.050 Uiso 1 1 calc R . .
C28 C 0.6470(4) 0.2459(5) 0.9710(3) 0.0365(19) Uani 1 1 d . . .
H28A H 0.6773 0.2013 0.9920 0.044 Uiso 1 1 calc R . .
H28B H 0.5996 0.2302 0.9746 0.044 Uiso 1 1 calc R . .
C29 C 0.6454(3) 0.0874(4) 0.8979(3) 0.0256(16) Uani 1 1 d . . .
H29 H 0.6490 0.0874 0.9394 0.031 Uiso 1 1 calc R . .
C30 C 0.6447(4) 0.0023(5) 0.8686(4) 0.0348(19) Uani 1 1 d . . .
C31 C 0.6560(4) -0.0730(5) 0.9051(4) 0.048(2) Uani 1 1 d . . .
H31 H 0.6584 -0.0658 0.9463 0.058 Uiso 1 1 calc R . .
C32 C 0.6636(5) -0.1566(6) 0.8832(4) 0.057(3) Uani 1 1 d . . .
H32 H 0.6702 -0.2059 0.9085 0.068 Uiso 1 1 calc R . .
C33 C 0.6611(5) -0.1658(5) 0.8213(5) 0.064(3) Uani 1 1 d . . .
H33 H 0.6683 -0.2217 0.8053 0.077 Uiso 1 1 calc R . .
C34 C 0.6484(4) -0.0941(5) 0.7839(4) 0.041(2) Uani 1 1 d . . .
H34 H 0.6453 -0.1025 0.7428 0.049 Uiso 1 1 calc R . .
C35 C 0.6398(3) -0.0070(5) 0.8069(4) 0.0309(19) Uani 1 1 d . . .
C36 C 0.6201(3) 0.3768(5) 0.7716(3) 0.0271(18) Uani 1 1 d . . .
H36 H 0.6189 0.4334 0.7885 0.032 Uiso 1 1 calc R . .
C37 C 0.6180(3) 0.3730(5) 0.7081(3) 0.0246(17) Uani 1 1 d . . .
C38 C 0.6124(3) 0.4523(5) 0.6763(3) 0.0329(19) Uani 1 1 d . . .
H38 H 0.6122 0.5058 0.6972 0.040 Uiso 1 1 calc R . .
C39 C 0.6070(4) 0.4551(6) 0.6145(3) 0.039(2) Uani 1 1 d . . .
H39 H 0.6037 0.5093 0.5941 0.047 Uiso 1 1 calc R . .
C40 C 0.6069(4) 0.3755(6) 0.5846(3) 0.042(2) Uani 1 1 d . . .
H40 H 0.6031 0.3760 0.5431 0.051 Uiso 1 1 calc R . .
C41 C 0.6122(3) 0.2945(5) 0.6141(3) 0.0281(17) Uani 1 1 d . . .
H41 H 0.6125 0.2417 0.5923 0.034 Uiso 1 1 calc R . .
C42 C 0.6171(3) 0.2912(5) 0.6761(3) 0.0250(17) Uani 1 1 d . . .
C43 C 0.1557(3) 0.3073(4) 0.8702(3) 0.0194(14) Uani 1 1 d . . .
H43 H 0.2058 0.3167 0.8783 0.023 Uiso 1 1 calc R . .
C44 C 0.1209(3) 0.3901(4) 0.8949(3) 0.0227(15) Uani 1 1 d . . .
H44 H 0.0709 0.3795 0.8896 0.027 Uiso 1 1 calc R . .
C45 C 0.1457(4) 0.4001(5) 0.9613(3) 0.0285(17) Uani 1 1 d . . .
H45A H 0.1219 0.4499 0.9769 0.034 Uiso 1 1 calc R . .
H45B H 0.1949 0.4132 0.9676 0.034 Uiso 1 1 calc R . .
C46 C 0.1323(4) 0.3153(5) 0.9950(3) 0.0319(18) Uani 1 1 d . . .
H46A H 0.0828 0.3063 0.9927 0.038 Uiso 1 1 calc R . .
H46B H 0.1513 0.3220 1.0368 0.038 Uiso 1 1 calc R . .
C47 C 0.1645(4) 0.2335(5) 0.9694(3) 0.0300(17) Uani 1 1 d . . .
H47A H 0.2145 0.2391 0.9762 0.036 Uiso 1 1 calc R . .
H47B H 0.1521 0.1803 0.9900 0.036 Uiso 1 1 calc R . .
C48 C 0.1401(3) 0.2234(5) 0.9025(3) 0.0271(16) Uani 1 1 d . . .
H48A H 0.1633 0.1730 0.8871 0.033 Uiso 1 1 calc R . .
H48B H 0.0907 0.2120 0.8958 0.033 Uiso 1 1 calc R . .
C49 C 0.1529(3) 0.5421(4) 0.8777(3) 0.0221(16) Uani 1 1 d . . .
H49 H 0.1579 0.5494 0.9190 0.027 Uiso 1 1 calc R . .
C50 C 0.1670(3) 0.6175(4) 0.8424(3) 0.0213(15) Uani 1 1 d . . .
C51 C 0.1974(3) 0.6933(4) 0.8723(3) 0.0236(15) Uani 1 1 d . . .
H51 H 0.2091 0.6914 0.9137 0.028 Uiso 1 1 calc R . .
C52 C 0.2103(4) 0.7694(5) 0.8427(3) 0.0321(18) Uani 1 1 d . . .
H52 H 0.2311 0.8184 0.8634 0.038 Uiso 1 1 calc R . .
C53 C 0.1919(4) 0.7728(5) 0.7806(3) 0.0332(18) Uani 1 1 d . . .
H53 H 0.2003 0.8247 0.7601 0.040 Uiso 1 1 calc R . .
C54 C 0.1615(4) 0.7007(4) 0.7492(3) 0.0282(17) Uani 1 1 d . . .
H54 H 0.1493 0.7045 0.7080 0.034 Uiso 1 1 calc R . .
C55 C 0.1489(3) 0.6214(4) 0.7791(3) 0.0183(15) Uani 1 1 d . . .
C56 C 0.1260(3) 0.2357(5) 0.7729(3) 0.0165(15) Uani 1 1 d . . .
H56 H 0.1281 0.1813 0.7930 0.020 Uiso 1 1 calc R . .
C57 C 0.1119(3) 0.2343(5) 0.7089(3) 0.0238(17) Uani 1 1 d . . .
C58 C 0.1133(3) 0.3095(5) 0.6711(3) 0.0205(16) Uani 1 1 d . . .
C59 C 0.1022(3) 0.2962(5) 0.6090(3) 0.0263(16) Uani 1 1 d . . .
H59 H 0.1034 0.3451 0.5837 0.032 Uiso 1 1 calc R . .
C60 C 0.0896(4) 0.2137(5) 0.5852(3) 0.0347(19) Uani 1 1 d . . .
H60 H 0.0831 0.2071 0.5438 0.042 Uiso 1 1 calc R . .
C61 C 0.0860(4) 0.1388(5) 0.6207(3) 0.0309(18) Uani 1 1 d . . .
H61 H 0.0755 0.0830 0.6036 0.037 Uiso 1 1 calc R . .
C62 C 0.0984(3) 0.1488(5) 0.6822(3) 0.0281(17) Uani 1 1 d . . .
H62 H 0.0979 0.0986 0.7065 0.034 Uiso 1 1 calc R . .
C63 C -0.0354(3) 0.3628(5) 0.7679(3) 0.0194(16) Uani 1 1 d . . .
C64 C -0.2039(3) 0.2285(5) 0.7869(3) 0.0220(16) Uani 1 1 d . . .
C65 C -0.0812(3) 0.2745(5) 0.8583(3) 0.0264(17) Uani 1 1 d . . .
C66 C -0.1904(3) 0.3834(5) 0.6769(3) 0.0298(18) Uani 1 1 d . . .
C67 C -0.2198(4) 0.3974(6) 0.6175(3) 0.038(2) Uani 1 1 d . . .
H67 H -0.2448 0.4489 0.6058 0.045 Uiso 1 1 calc R . .
C68 C -0.2097(4) 0.3299(7) 0.5767(3) 0.053(3) Uani 1 1 d . . .
H68 H -0.2287 0.3366 0.5368 0.063 Uiso 1 1 calc R . .
C69 C -0.1728(4) 0.2552(6) 0.5938(3) 0.042(2) Uani 1 1 d . . .
H69 H -0.1671 0.2106 0.5662 0.051 Uiso 1 1 calc R . .
C70 C -0.1434(3) 0.2464(5) 0.6542(3) 0.0316(19) Uani 1 1 d . . .
C71 C -0.1014(3) 0.1716(5) 0.6836(3) 0.0344(19) Uani 1 1 d . . .
C72 C -0.0449(4) 0.0553(5) 0.7087(4) 0.046(2) Uani 1 1 d . . .
C73 C -0.0447(4) 0.1087(5) 0.7616(4) 0.0327(19) Uani 1 1 d . . .
C74 C -0.0104(4) 0.0826(5) 0.8156(4) 0.038(2) Uani 1 1 d . . .
H74 H -0.0109 0.1173 0.8497 0.046 Uiso 1 1 calc R . .
C75 C 0.0254(4) 0.0021(6) 0.8178(5) 0.052(3) Uani 1 1 d . . .
H75 H 0.0491 -0.0175 0.8541 0.063 Uiso 1 1 calc R . .
C76 C 0.0264(5) -0.0500(6) 0.7667(6) 0.070(4) Uani 1 1 d . . .
H76 H 0.0521 -0.1026 0.7698 0.085 Uiso 1 1 calc R . .
C77 C -0.0090(4) -0.0266(5) 0.7120(5) 0.058(3) Uani 1 1 d . . .
H77 H -0.0093 -0.0632 0.6787 0.069 Uiso 1 1 calc R . .
C78 C -0.1971(3) 0.4389(5) 0.7293(3) 0.0241(16) Uani 1 1 d . . .
C79 C -0.2250(3) 0.5296(4) 0.7937(3) 0.0245(17) Uani 1 1 d . . .
C80 C -0.2524(4) 0.5980(5) 0.8258(4) 0.036(2) Uani 1 1 d . . .
H80 H -0.2792 0.6432 0.8060 0.043 Uiso 1 1 calc R . .
C81 C -0.2388(4) 0.5966(5) 0.8865(4) 0.039(2) Uani 1 1 d . . .
H81 H -0.2571 0.6415 0.9081 0.047 Uiso 1 1 calc R . .
C82 C -0.1984(4) 0.5299(5) 0.9175(3) 0.036(2) Uani 1 1 d . . .
H82 H -0.1900 0.5316 0.9590 0.043 Uiso 1 1 calc R . .
C83 C -0.1707(4) 0.4611(5) 0.8873(3) 0.0282(17) Uani 1 1 d . . .
H83 H -0.1436 0.4165 0.9076 0.034 Uiso 1 1 calc R . .
C84 C -0.1856(3) 0.4620(5) 0.8241(3) 0.0225(16) Uani 1 1 d . . .
C85 C 0.4022(4) 0.9422(5) 0.7674(3) 0.0328(18) Uani 1 1 d . . .
H85 H 0.3558 0.9502 0.7783 0.039 Uiso 1 1 calc R . .
C86 C 0.4176(4) 0.8427(5) 0.7698(3) 0.0329(18) Uani 1 1 d . . .
H86 H 0.4647 0.8345 0.7605 0.040 Uiso 1 1 calc R . .
C87 C 0.4159(4) 0.8071(6) 0.8327(3) 0.040(2) Uani 1 1 d . . .
H87A H 0.3692 0.8120 0.8423 0.048 Uiso 1 1 calc R . .
H87B H 0.4284 0.7442 0.8340 0.048 Uiso 1 1 calc R . .
C88 C 0.4647(4) 0.8572(5) 0.8789(3) 0.042(2) Uani 1 1 d . . .
H88A H 0.5120 0.8464 0.8725 0.050 Uiso 1 1 calc R . .
H88B H 0.4594 0.8358 0.9186 0.050 Uiso 1 1 calc R . .
C89 C 0.4495(4) 0.9575(5) 0.8747(3) 0.038(2) Uani 1 1 d . . .
H89A H 0.4040 0.9686 0.8858 0.046 Uiso 1 1 calc R . .
H89B H 0.4831 0.9890 0.9029 0.046 Uiso 1 1 calc R . .
C90 C 0.4519(4) 0.9935(5) 0.8124(3) 0.0344(19) Uani 1 1 d . . .
H90A H 0.4395 1.0564 0.8110 0.041 Uiso 1 1 calc R . .
H90B H 0.4985 0.9879 0.8026 0.041 Uiso 1 1 calc R . .
C91 C 0.3042(4) 0.6737(6) 0.6783(3) 0.0361(19) Uani 1 1 d . . .
C92 C 0.3479(4) 0.7205(5) 0.7236(3) 0.0350(19) Uani 1 1 d . . .
H92 H 0.3625 0.6896 0.7588 0.042 Uiso 1 1 calc R . .
C93 C 0.2846(4) 0.5868(5) 0.6914(3) 0.0354(19) Uani 1 1 d . . .
H93 H 0.3012 0.5622 0.7285 0.043 Uiso 1 1 calc R . .
C94 C 0.2408(4) 0.5362(6) 0.6505(4) 0.045(2) Uani 1 1 d . . .
H94 H 0.2258 0.4800 0.6608 0.054 Uiso 1 1 calc R . .
C95 C 0.2202(5) 0.5707(7) 0.5949(4) 0.065(3) Uani 1 1 d . . .
H95 H 0.1928 0.5363 0.5665 0.078 Uiso 1 1 calc R . .
C96 C 0.2394(5) 0.6562(7) 0.5799(4) 0.066(3) Uani 1 1 d . . .
H96 H 0.2244 0.6789 0.5419 0.079 Uiso 1 1 calc R . .
C97 C 0.2817(5) 0.7086(5) 0.6221(3) 0.043(2) Uani 1 1 d . . .
C98 C 0.4283(4) 1.0395(5) 0.6858(3) 0.0321(18) Uani 1 1 d . . .
H98 H 0.4562 1.0728 0.7145 0.039 Uiso 1 1 calc R . .
C99 C 0.4209(4) 1.0707(5) 0.6249(3) 0.0330(19) Uani 1 1 d . . .
C100 C 0.3723(4) 1.0349(5) 0.5789(3) 0.037(2) Uani 1 1 d . . .
C101 C 0.3651(5) 1.0753(5) 0.5227(3) 0.042(2) Uani 1 1 d . . .
H101 H 0.3323 1.0538 0.4921 0.050 Uiso 1 1 calc R . .
C102 C 0.4059(4) 1.1462(6) 0.5125(4) 0.047(2) Uani 1 1 d . . .
H102 H 0.4007 1.1712 0.4744 0.056 Uiso 1 1 calc R . .
C103 C 0.4546(4) 1.1825(6) 0.5566(3) 0.045(2) Uani 1 1 d . . .
H103 H 0.4821 1.2306 0.5486 0.054 Uiso 1 1 calc R . .
C104 C 0.4609(4) 1.1449(5) 0.6124(3) 0.037(2) Uani 1 1 d . . .
H104 H 0.4925 1.1690 0.6429 0.044 Uiso 1 1 calc R . .
C105 C 0.1833(5) 0.9234(6) 0.6498(4) 0.059(3) Uani 1 1 d . . .
H10A H 0.1762 0.8620 0.6380 0.088 Uiso 1 1 calc R . .
H10B H 0.1821 0.9601 0.6148 0.088 Uiso 1 1 calc R . .
H10C H 0.1475 0.9419 0.6721 0.088 Uiso 1 1 calc R . .
C106 C 0.5172(6) 0.8582(8) 0.6268(7) 0.113(5) Uani 1 1 d . . .
H10D H 0.5240 0.9116 0.6505 0.170 Uiso 1 1 calc R . .
H10E H 0.5287 0.8697 0.5876 0.170 Uiso 1 1 calc R . .
H10F H 0.5463 0.8115 0.6454 0.170 Uiso 1 1 calc R . .
C107 C 0.9374(3) 0.6948(5) 0.7445(3) 0.0269(16) Uani 1 1 d . . .
H107 H 0.9724 0.7398 0.7388 0.032 Uiso 1 1 calc R . .
C108 C 0.8753(3) 0.7424(5) 0.7631(3) 0.0249(16) Uani 1 1 d . . .
H108 H 0.8413 0.6969 0.7703 0.030 Uiso 1 1 calc R . .
C109 C 0.8941(3) 0.7955(5) 0.8206(3) 0.0328(19) Uani 1 1 d . . .
H10G H 0.8527 0.8210 0.8330 0.039 Uiso 1 1 calc R . .
H10H H 0.9251 0.8441 0.8141 0.039 Uiso 1 1 calc R . .
C110 C 0.9301(4) 0.7316(6) 0.8704(3) 0.040(2) Uani 1 1 d . . .
H163 H 0.9460 0.7661 0.9061 0.048 Uiso 1 1 calc R . .
H11B H 0.8967 0.6881 0.8805 0.048 Uiso 1 1 calc R . .
C111 C 0.9901(4) 0.6838(6) 0.8505(3) 0.039(2) Uani 1 1 d . . .
H11C H 1.0102 0.6437 0.8820 0.046 Uiso 1 1 calc R . .
H11D H 1.0251 0.7271 0.8438 0.046 Uiso 1 1 calc R . .
C112 C 0.9692(4) 0.6296(5) 0.7927(3) 0.0306(18) Uani 1 1 d . . .
H11E H 1.0094 0.6007 0.7805 0.037 Uiso 1 1 calc R . .
H11F H 0.9358 0.5838 0.7992 0.037 Uiso 1 1 calc R . .
C113 C 0.9395(3) 0.5802(5) 0.6694(3) 0.0260(17) Uani 1 1 d . . .
H113 H 0.9717 0.5523 0.6978 0.031 Uiso 1 1 calc R . .
C114 C 0.9249(3) 0.5370(5) 0.6121(3) 0.0231(16) Uani 1 1 d . . .
C115 C 0.8786(4) 0.5767(5) 0.5643(3) 0.0256(17) Uani 1 1 d . . .
C116 C 0.8659(4) 0.5279(6) 0.5108(3) 0.037(2) Uani 1 1 d . . .
H116 H 0.8352 0.5505 0.4791 0.044 Uiso 1 1 calc R . .
C117 C 0.8975(4) 0.4485(6) 0.5046(3) 0.041(2) Uani 1 1 d . . .
H117 H 0.8874 0.4170 0.4689 0.050 Uiso 1 1 calc R . .
C118 C 0.9454(4) 0.4125(6) 0.5510(3) 0.042(2) Uani 1 1 d . . .
H118 H 0.9681 0.3591 0.5458 0.050 Uiso 1 1 calc R . .
C119 C 0.9573(4) 0.4570(5) 0.6028(3) 0.0329(19) Uani 1 1 d . . .
H119 H 0.9886 0.4333 0.6337 0.040 Uiso 1 1 calc R . .
C120 C 0.8194(4) 0.8745(5) 0.7151(3) 0.0323(18) Uani 1 1 d . . .
H120 H 0.8230 0.8984 0.7535 0.039 Uiso 1 1 calc R . .
C121 C 0.7859(4) 0.9288(5) 0.6675(3) 0.0301(17) Uani 1 1 d . . .
C122 C 0.7624(4) 1.0128(5) 0.6823(4) 0.042(2) Uani 1 1 d . . .
H122 H 0.7692 1.0310 0.7221 0.050 Uiso 1 1 calc R . .
C123 C 0.7298(4) 1.0685(5) 0.6398(4) 0.048(2) Uani 1 1 d . . .
H123 H 0.7153 1.1250 0.6501 0.057 Uiso 1 1 calc R . .
C124 C 0.7183(4) 1.0399(5) 0.5808(4) 0.045(2) Uani 1 1 d . . .
H124 H 0.6961 1.0777 0.5515 0.054 Uiso 1 1 calc R . .
C125 C 0.7392(4) 0.9561(5) 0.5648(4) 0.040(2) Uani 1 1 d . . .
H125 H 0.7309 0.9383 0.5249 0.048 Uiso 1 1 calc R . .
C126 C 0.7731(4) 0.8975(5) 0.6082(3) 0.0342(19) Uani 1 1 d . . .
C127 C 0.6889(4) 0.6949(6) 0.6577(4) 0.046(2) Uani 1 1 d . . .
H164 H 0.6775 0.7309 0.6225 0.069 Uiso 1 1 calc R . .
H12B H 0.6920 0.7322 0.6926 0.069 Uiso 1 1 calc R . .
H12C H 0.6535 0.6506 0.6592 0.069 Uiso 1 1 calc R . .
C128 C 1.0024(5) 0.7726(7) 0.5969(4) 0.069(3) Uani 1 1 d . . .
H12D H 1.0025 0.7086 0.6010 0.103 Uiso 1 1 calc R . .
H12E H 1.0411 0.7972 0.6227 0.103 Uiso 1 1 calc R . .
H12F H 1.0057 0.7881 0.5562 0.103 Uiso 1 1 calc R . .
C129 C 0.8158(4) 0.0850(6) 0.9346(3) 0.040(2) Uani 1 1 d . . .
C130 C 0.4423(4) 0.4888(6) 0.5033(4) 0.055(2) Uani 1 1 d . . .
H13X H 0.4258 0.4959 0.4615 0.083 Uiso 1 1 calc R . .
H13Y H 0.4356 0.4280 0.5149 0.083 Uiso 1 1 calc R . .
H13C H 0.4906 0.5033 0.5108 0.083 Uiso 1 1 calc R . .
C131 C 0.3406(5) 0.5449(8) 0.9191(5) 0.085(4) Uani 1 1 d . . .
H13D H 0.3222 0.4927 0.8976 0.128 Uiso 1 1 calc R . .
H13E H 0.3572 0.5861 0.8918 0.128 Uiso 1 1 calc R . .
H13F H 0.3049 0.5729 0.9377 0.128 Uiso 1 1 calc R . .
C132 C 0.8360(5) 0.0349(7) 0.8841(4) 0.059(3) Uani 1 1 d . . .
H13G H 0.8071 -0.0170 0.8765 0.088 Uiso 1 1 calc R . .
H13H H 0.8834 0.0164 0.8935 0.088 Uiso 1 1 calc R . .
H13I H 0.8309 0.0722 0.8492 0.088 Uiso 1 1 calc R . .
C133 C 0.8906(4) 0.3288(7) 0.0377(4) 0.059(3) Uani 1 1 d . . .
H13J H 0.8850 0.2650 0.0387 0.088 Uiso 1 1 calc R . .
H13K H 0.8522 0.3548 0.0123 0.088 Uiso 1 1 calc R . .
H13L H 0.8926 0.3524 0.0775 0.088 Uiso 1 1 calc R . .
C134 C 0.5435(6) 0.6632(8) 0.9880(6) 0.123(6) Uani 1 1 d . . .
H13M H 0.5771 0.6193 0.9806 0.184 Uiso 1 1 calc R . .
H13N H 0.5299 0.6529 1.0266 0.184 Uiso 1 1 calc R . .
H13O H 0.5633 0.7219 0.9869 0.184 Uiso 1 1 calc R . .
C135 C 0.9066(10) 0.0547(12) 0.5258(6) 0.168(10) Uani 1 1 d . . .
C136 C 0.9861(6) 0.5729(7) 0.0060(6) 0.105(5) Uani 1 1 d . . .
H13R H 0.9398 0.5717 0.0158 0.125 Uiso 1 1 calc R . .
H13S H 0.9846 0.5681 -0.0366 0.125 Uiso 1 1 calc R . .
H13T H 1.0080 0.6282 0.0196 0.125 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.918(7) . ?
Fe1 N6 1.933(6) . ?
Fe1 N4 1.938(5) . ?
Fe1 C2 1.943(7) . ?
Fe1 C1 1.949(7) . ?
Fe1 N8 1.955(5) . ?
Fe2 N17 1.919(6) . ?
Fe2 C65 1.920(7) . ?
Fe2 N20 1.923(5) . ?
Fe2 C64 1.963(7) . ?
Fe2 N19 1.968(6) . ?
Fe2 C63 1.971(7) . ?
Mn1 O3 1.865(5) . ?
Mn1 O4 1.879(5) . ?
Mn1 N9 1.989(6) . ?
Mn1 N10 1.997(5) . ?
Mn1 N15 2.268(5) . ?
Mn1 N1 2.331(5) . ?
Mn2 O2 1.874(4) . ?
Mn2 O1 1.891(5) . ?
Mn2 N12 1.989(5) . ?
Mn2 N11 2.000(6) . ?
Mn2 N13 2.277(5) . ?
Mn2 N2 2.287(5) . ?
Mn3 O5 1.860(6) . ?
Mn3 O6 1.897(5) . ?
Mn3 N22 1.972(6) . ?
Mn3 N21 1.980(6) . ?
Mn3 O8 2.297(5) . ?
Mn3 O7 2.309(6) . ?
Mn3 H7A 2.1718 . ?
Mn4 O9 1.868(5) . ?
Mn4 O10 1.884(5) . ?
Mn4 N24 1.985(6) . ?
Mn4 N23 2.008(5) . ?
Mn4 O12 2.263(5) . ?
Mn4 O11 2.311(5) . ?
O1 C55 1.332(8) . ?
O2 C58 1.313(8) . ?
O3 C42 1.326(8) . ?
O4 C35 1.322(9) . ?
O5 C97 1.354(9) . ?
O6 C100 1.338(9) . ?
O7 C106 1.382(13) . ?
O7 H7A 0.8525 . ?
O8 C105 1.425(9) . ?
O8 H8A 0.8629 . ?
O9 C115 1.308(8) . ?
O10 C126 1.339(9) . ?
O11 C128 1.396(10) . ?
O11 H11A 0.8235 . ?
O12 C127 1.394(8) . ?
O12 H12A 0.8430 . ?
O14 C133 1.378(9) . ?
O14 H14 0.8200 . ?
O15 C136 1.332(12) . ?
O15 H15 0.8200 . ?
O16 C135 1.557(18) . ?
O17 C134 1.415(13) . ?
O19 C130 1.356(10) . ?
O19 H19 0.8770 . ?
O20 C131 1.394(10) . ?
O20 H20 0.8200 . ?
N1 C1 1.155(8) . ?
N2 C2 1.164(8) . ?
N3 C3 1.156(8) . ?
N4 C4 1.326(8) . ?
N4 C8 1.358(8) . ?
N5 C16 1.339(8) . ?
N5 C22 1.409(8) . ?
N6 C16 1.381(8) . ?
N6 C17 1.398(8) . ?
N7 C9 1.306(8) . ?
N7 C10 1.391(9) . ?
N8 C15 1.373(9) . ?
N8 C9 1.381(8) . ?
N9 C36 1.278(9) . ?
N9 C24 1.492(7) . ?
N10 C29 1.275(8) . ?
N10 C23 1.495(8) . ?
N11 C56 1.287(8) . ?
N11 C43 1.484(7) . ?
N12 C49 1.285(8) . ?
N12 C44 1.463(8) . ?
N13 C63 1.138(8) . ?
N14 C65 1.155(9) . ?
N15 C64 1.139(8) 1_655 ?
N16 C71 1.305(9) . ?
N16 C72 1.381(11) . ?
N17 C71 1.349(9) . ?
N17 C73 1.394(9) . ?
N18 C78 1.328(9) . ?
N18 C79 1.387(9) . ?
N19 C78 1.354(8) . ?
N19 C84 1.360(8) . ?
N20 C70 1.301(8) . ?
N20 C66 1.352(9) . ?
N21 C92 1.306(9) . ?
N21 C86 1.477(9) . ?
N22 C98 1.300(9) . ?
N22 C85 1.482(8) . ?
N23 C120 1.279(8) . ?
N23 C108 1.491(8) . ?
N24 C113 1.283(8) . ?
N24 C107 1.485(8) . ?
N25 C129 1.120(9) . ?
C4 C5 1.372(9) . ?
C4 C16 1.446(9) . ?
C5 C6 1.381(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.451(10) . ?
C10 C11 1.393(10) . ?
C10 C15 1.400(9) . ?
C11 C12 1.370(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(11) . ?
C13 H160 0.9300 . ?
C14 C15 1.409(10) . ?
C14 H14A 0.9300 . ?
C17 C18 1.373(9) . ?
C17 C22 1.437(9) . ?
C18 C19 1.365(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.369(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(10) . ?
C21 H21 0.9300 . ?
C23 C24 1.515(9) . ?
C23 C28 1.517(9) . ?
C23 H23 0.9800 . ?
C24 C25 1.503(9) . ?
C24 H24 0.9800 . ?
C25 C26 1.521(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.495(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.538(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.432(10) . ?
C29 H29 0.9300 . ?
C30 C35 1.391(10) . ?
C30 C31 1.394(10) . ?
C31 C32 1.360(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.421(10) . ?
C34 H34 0.9300 . ?
C36 C37 1.430(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(10) . ?
C37 C42 1.418(10) . ?
C38 C39 1.384(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.392(9) . ?
C41 H41 0.9300 . ?
C43 C48 1.504(9) . ?
C43 C44 1.552(9) . ?
C43 H43 0.9800 . ?
C44 C45 1.518(9) . ?
C44 H44 0.9800 . ?
C45 C46 1.520(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.526(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.525(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.429(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.408(9) . ?
C50 C55 1.425(9) . ?
C51 C52 1.362(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.398(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.403(9) . ?
C54 H54 0.9300 . ?
C56 C57 1.432(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.415(10) . ?
C57 C62 1.423(9) . ?
C58 C59 1.402(8) . ?
C59 C60 1.355(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.384(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.383(9) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C64 N15 1.139(8) 1_455 ?
C66 C67 1.397(10) . ?
C66 C78 1.466(10) . ?
C67 C68 1.399(11) . ?
C67 H67 0.9300 . ?
C68 C69 1.354(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.410(10) . ?
C69 H69 0.9300 . ?
C70 C71 1.486(11) . ?
C72 C77 1.408(11) . ?
C72 C73 1.437(11) . ?
C73 C74 1.362(11) . ?
C74 C75 1.387(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.394(13) . ?
C75 H75 0.9300 . ?
C76 C77 1.371(14) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C79 C84 1.390(9) . ?
C79 C80 1.402(10) . ?
C80 C81 1.359(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.397(11) . ?
C81 H81 0.9300 . ?
C82 C83 1.385(10) . ?
C82 H82 0.9300 . ?
C83 C84 1.415(9) . ?
C83 H83 0.9300 . ?
C85 C90 1.511(10) . ?
C85 C86 1.517(10) . ?
C85 H85 0.9800 . ?
C86 C87 1.520(9) . ?
C86 H86 0.9800 . ?
C87 C88 1.509(11) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.527(11) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.514(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C97 1.387(10) . ?
C91 C93 1.398(10) . ?
C91 C92 1.419(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.390(11) . ?
C93 H93 0.9300 . ?
C94 C95 1.365(11) . ?
C94 H94 0.9300 . ?
C95 C96 1.388(12) . ?
C95 H95 0.9300 . ?
C96 C97 1.406(11) . ?
C96 H96 0.9300 . ?
C98 C99 1.441(10) . ?
C98 H98 0.9300 . ?
C99 C100 1.408(11) . ?
C99 C104 1.409(10) . ?
C100 C101 1.394(10) . ?
C101 C102 1.365(11) . ?
C101 H101 0.9300 . ?
C102 C103 1.387(11) . ?
C102 H102 0.9300 . ?
C103 C104 1.369(10) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C106 H10D 0.9600 . ?
C106 H10E 0.9600 . ?
C106 H10F 0.9600 . ?
C107 C108 1.516(9) . ?
C107 C112 1.525(10) . ?
C107 H107 0.9800 . ?
C108 C109 1.522(9) . ?
C108 H108 0.9800 . ?
C109 C110 1.563(10) . ?
C109 H10G 0.9700 . ?
C109 H10H 0.9700 . ?
C110 C111 1.497(10) . ?
C110 H163 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.541(9) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 C114 1.438(9) . ?
C113 H113 0.9300 . ?
C114 C119 1.384(10) . ?
C114 C115 1.434(9) . ?
C115 C116 1.402(10) . ?
C116 C117 1.356(10) . ?
C116 H116 0.9300 . ?
C117 C118 1.407(10) . ?
C117 H117 0.9300 . ?
C118 C119 1.337(10) . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 C121 1.428(10) . ?
C120 H120 0.9300 . ?
C121 C122 1.394(10) . ?
C121 C126 1.408(10) . ?
C122 C123 1.360(11) . ?
C122 H122 0.9300 . ?
C123 C124 1.387(11) . ?
C123 H123 0.9300 . ?
C124 C125 1.381(11) . ?
C124 H124 0.9300 . ?
C125 C126 1.407(11) . ?
C125 H125 0.9300 . ?
C127 H164 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?
C129 C132 1.465(11) . ?
C130 H13X 0.9600 . ?
C130 H13Y 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
C133 H13J 0.9600 . ?
C133 H13K 0.9600 . ?
C133 H13L 0.9600 . ?
C134 H13M 0.9600 . ?
C134 H13N 0.9600 . ?
C134 H13O 0.9600 . ?
C136 H13R 0.9600 . ?
C136 H13S 0.9600 . ?
C136 H13T 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 N6 99.4(2) . . ?
C3 Fe1 N4 179.0(2) . . ?
N6 Fe1 N4 80.2(2) . . ?
C3 Fe1 C2 88.8(3) . . ?
N6 Fe1 C2 89.7(3) . . ?
N4 Fe1 C2 90.3(2) . . ?
C3 Fe1 C1 87.9(3) . . ?
N6 Fe1 C1 90.6(2) . . ?
N4 Fe1 C1 93.1(2) . . ?
C2 Fe1 C1 176.7(3) . . ?
C3 Fe1 N8 99.0(3) . . ?
N6 Fe1 N8 161.4(2) . . ?
N4 Fe1 N8 81.3(2) . . ?
C2 Fe1 N8 88.5(2) . . ?
C1 Fe1 N8 92.2(2) . . ?
N17 Fe2 C65 99.4(3) . . ?
N17 Fe2 N20 80.5(2) . . ?
C65 Fe2 N20 178.7(3) . . ?
N17 Fe2 C64 90.9(3) . . ?
C65 Fe2 C64 91.3(3) . . ?
N20 Fe2 C64 90.0(2) . . ?
N17 Fe2 N19 161.5(2) . . ?
C65 Fe2 N19 99.1(3) . . ?
N20 Fe2 N19 81.1(2) . . ?
C64 Fe2 N19 87.7(3) . . ?
N17 Fe2 C63 94.2(2) . . ?
C65 Fe2 C63 87.5(3) . . ?
N20 Fe2 C63 91.3(2) . . ?
C64 Fe2 C63 174.9(3) . . ?
N19 Fe2 C63 87.6(2) . . ?
O3 Mn1 O4 92.9(2) . . ?
O3 Mn1 N9 92.7(2) . . ?
O4 Mn1 N9 173.3(2) . . ?
O3 Mn1 N10 174.6(2) . . ?
O4 Mn1 N10 91.9(2) . . ?
N9 Mn1 N10 82.6(2) . . ?
O3 Mn1 N15 90.3(2) . . ?
O4 Mn1 N15 94.7(2) . . ?
N9 Mn1 N15 88.9(2) . . ?
N10 Mn1 N15 86.9(2) . . ?
O3 Mn1 N1 89.0(2) . . ?
O4 Mn1 N1 96.1(2) . . ?
N9 Mn1 N1 80.3(2) . . ?
N10 Mn1 N1 92.9(2) . . ?
N15 Mn1 N1 169.2(2) . . ?
O2 Mn2 O1 93.05(19) . . ?
O2 Mn2 N12 175.6(2) . . ?
O1 Mn2 N12 91.0(2) . . ?
O2 Mn2 N11 93.3(2) . . ?
O1 Mn2 N11 173.6(2) . . ?
N12 Mn2 N11 82.6(2) . . ?
O2 Mn2 N13 89.96(19) . . ?
O1 Mn2 N13 95.8(2) . . ?
N12 Mn2 N13 91.2(2) . . ?
N11 Mn2 N13 84.4(2) . . ?
O2 Mn2 N2 91.84(19) . . ?
O1 Mn2 N2 95.1(2) . . ?
N12 Mn2 N2 86.18(19) . . ?
N11 Mn2 N2 84.5(2) . . ?
N13 Mn2 N2 168.9(2) . . ?
O5 Mn3 O6 93.0(2) . . ?
O5 Mn3 N22 175.0(3) . . ?
O6 Mn3 N22 92.0(2) . . ?
O5 Mn3 N21 93.4(3) . . ?
O6 Mn3 N21 173.3(3) . . ?
N22 Mn3 N21 81.5(3) . . ?
O5 Mn3 O8 93.5(2) . . ?
O6 Mn3 O8 90.2(2) . . ?
N22 Mn3 O8 87.0(2) . . ?
N21 Mn3 O8 91.2(2) . . ?
O5 Mn3 O7 90.6(3) . . ?
O6 Mn3 O7 92.9(2) . . ?
N22 Mn3 O7 88.6(3) . . ?
N21 Mn3 O7 85.2(2) . . ?
O8 Mn3 O7 174.8(2) . . ?
O5 Mn3 H7A 75.0 . . ?
O6 Mn3 H7A 79.0 . . ?
N22 Mn3 H7A 105.5 . . ?
N21 Mn3 H7A 101.0 . . ?
O8 Mn3 H7A 163.6 . . ?
O7 Mn3 H7A 21.7 . . ?
O9 Mn4 O10 94.5(2) . . ?
O9 Mn4 N24 92.3(2) . . ?
O10 Mn4 N24 170.8(2) . . ?
O9 Mn4 N23 173.8(2) . . ?
O10 Mn4 N23 91.4(2) . . ?
N24 Mn4 N23 82.1(2) . . ?
O9 Mn4 O12 90.2(2) . . ?
O10 Mn4 O12 92.2(2) . . ?
N24 Mn4 O12 94.0(2) . . ?
N23 Mn4 O12 87.7(2) . . ?
O9 Mn4 O11 90.8(2) . . ?
O10 Mn4 O11 88.2(2) . . ?
N24 Mn4 O11 85.5(2) . . ?
N23 Mn4 O11 91.3(2) . . ?
O12 Mn4 O11 178.92(19) . . ?
C55 O1 Mn2 125.3(4) . . ?
C58 O2 Mn2 127.7(4) . . ?
C42 O3 Mn1 129.4(4) . . ?
C35 O4 Mn1 128.1(4) . . ?
C97 O5 Mn3 128.1(5) . . ?
C100 O6 Mn3 125.8(5) . . ?
C106 O7 Mn3 139.4(7) . . ?
C106 O7 H7A 129.6 . . ?
Mn3 O7 H7A 70.0 . . ?
C105 O8 Mn3 118.9(5) . . ?
C105 O8 H8A 104.2 . . ?
Mn3 O8 H8A 113.8 . . ?
C115 O9 Mn4 129.6(4) . . ?
C126 O10 Mn4 128.4(5) . . ?
C128 O11 Mn4 127.8(5) . . ?
C128 O11 H11A 118.6 . . ?
Mn4 O11 H11A 83.9 . . ?
C127 O12 Mn4 121.5(5) . . ?
C127 O12 H12A 105.0 . . ?
Mn4 O12 H12A 119.4 . . ?
C133 O14 H14 109.5 . . ?
C136 O15 H15 109.5 . . ?
C130 O19 H19 106.2 . . ?
C131 O20 H20 109.5 . . ?
C1 N1 Mn1 151.8(5) . . ?
C2 N2 Mn2 146.5(5) . . ?
C4 N4 C8 121.8(6) . . ?
C4 N4 Fe1 119.9(4) . . ?
C8 N4 Fe1 118.2(4) . . ?
C16 N5 C22 103.5(6) . . ?
C16 N6 C17 105.1(5) . . ?
C16 N6 Fe1 114.1(4) . . ?
C17 N6 Fe1 140.7(4) . . ?
C9 N7 C10 104.2(6) . . ?
C15 N8 C9 103.4(5) . . ?
C15 N8 Fe1 142.6(5) . . ?
C9 N8 Fe1 113.8(4) . . ?
C36 N9 C24 121.7(6) . . ?
C36 N9 Mn1 124.9(5) . . ?
C24 N9 Mn1 112.9(4) . . ?
C29 N10 C23 121.5(6) . . ?
C29 N10 Mn1 125.9(5) . . ?
C23 N10 Mn1 112.1(4) . . ?
C56 N11 C43 123.2(6) . . ?
C56 N11 Mn2 124.4(4) . . ?
C43 N11 Mn2 112.4(4) . . ?
C49 N12 C44 121.8(5) . . ?
C49 N12 Mn2 124.8(4) . . ?
C44 N12 Mn2 113.2(4) . . ?
C63 N13 Mn2 153.1(5) . . ?
C64 N15 Mn1 157.6(6) 1_655 . ?
C71 N16 C72 102.4(7) . . ?
C71 N17 C73 103.8(6) . . ?
C71 N17 Fe2 116.3(5) . . ?
C73 N17 Fe2 139.8(5) . . ?
C78 N18 C79 102.4(5) . . ?
C78 N19 C84 104.7(6) . . ?
C78 N19 Fe2 114.4(4) . . ?
C84 N19 Fe2 140.9(5) . . ?
C70 N20 C66 122.9(6) . . ?
C70 N20 Fe2 119.0(5) . . ?
C66 N20 Fe2 118.0(4) . . ?
C92 N21 C86 121.1(6) . . ?
C92 N21 Mn3 124.1(5) . . ?
C86 N21 Mn3 114.7(5) . . ?
C98 N22 C85 123.9(6) . . ?
C98 N22 Mn3 124.4(5) . . ?
C85 N22 Mn3 111.7(4) . . ?
C120 N23 C108 122.9(6) . . ?
C120 N23 Mn4 125.7(5) . . ?
C108 N23 Mn4 111.3(4) . . ?
C113 N24 C107 121.3(6) . . ?
C113 N24 Mn4 125.2(5) . . ?
C107 N24 Mn4 113.1(4) . . ?
N1 C1 Fe1 177.9(6) . . ?
N2 C2 Fe1 177.2(6) . . ?
N3 C3 Fe1 179.1(6) . . ?
N4 C4 C5 120.9(6) . . ?
N4 C4 C16 109.7(5) . . ?
C5 C4 C16 129.3(6) . . ?
C4 C5 C6 118.7(7) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 120.1(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.4(7) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N4 C8 C7 119.1(7) . . ?
N4 C8 C9 110.8(6) . . ?
C7 C8 C9 130.1(7) . . ?
N7 C9 N8 115.5(6) . . ?
N7 C9 C8 128.5(6) . . ?
N8 C9 C8 115.9(6) . . ?
N7 C10 C11 129.7(7) . . ?
N7 C10 C15 108.7(6) . . ?
C11 C10 C15 121.6(7) . . ?
C12 C11 C10 117.1(7) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 C13 122.0(7) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 121.7(7) . . ?
C14 C13 H160 119.1 . . ?
C12 C13 H160 119.1 . . ?
C13 C14 C15 117.3(7) . . ?
C13 C14 H14A 121.4 . . ?
C15 C14 H14A 121.4 . . ?
N8 C15 C10 108.2(6) . . ?
N8 C15 C14 131.6(7) . . ?
C10 C15 C14 120.3(7) . . ?
N5 C16 N6 115.6(6) . . ?
N5 C16 C4 128.6(6) . . ?
N6 C16 C4 115.8(6) . . ?
C18 C17 N6 133.1(6) . . ?
C18 C17 C22 120.7(6) . . ?
N6 C17 C22 106.2(5) . . ?
C19 C18 C17 117.5(7) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C18 C19 C20 122.0(7) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 121.2(7) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 117.8(7) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
C21 C22 N5 129.6(7) . . ?
C21 C22 C17 120.8(6) . . ?
N5 C22 C17 109.6(6) . . ?
N10 C23 C24 107.5(5) . . ?
N10 C23 C28 116.0(6) . . ?
C24 C23 C28 112.0(6) . . ?
N10 C23 H23 107.0 . . ?
C24 C23 H23 107.0 . . ?
C28 C23 H23 107.0 . . ?
N9 C24 C25 116.9(6) . . ?
N9 C24 C23 106.3(5) . . ?
C25 C24 C23 111.0(5) . . ?
N9 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C23 C24 H24 107.4 . . ?
C24 C25 C26 110.2(6) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 111.2(6) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.7(6) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C23 C28 C27 108.8(6) . . ?
C23 C28 H28A 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C23 C28 H28B 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N10 C29 C30 125.2(7) . . ?
N10 C29 H29 117.4 . . ?
C30 C29 H29 117.4 . . ?
C35 C30 C31 119.7(8) . . ?
C35 C30 C29 123.0(7) . . ?
C31 C30 C29 117.0(7) . . ?
C32 C31 C30 122.9(9) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 117.6(8) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
C34 C33 C32 121.3(8) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 121.0(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
O4 C35 C30 124.7(6) . . ?
O4 C35 C34 117.7(7) . . ?
C30 C35 C34 117.5(8) . . ?
N9 C36 C37 126.5(7) . . ?
N9 C36 H36 116.7 . . ?
C37 C36 H36 116.7 . . ?
C38 C37 C42 118.7(6) . . ?
C38 C37 C36 118.4(7) . . ?
C42 C37 C36 122.8(7) . . ?
C37 C38 C39 122.6(8) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 117.7(7) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C39 C40 C41 122.0(7) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C42 120.5(7) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
O3 C42 C41 118.1(7) . . ?
O3 C42 C37 123.5(6) . . ?
C41 C42 C37 118.4(7) . . ?
N11 C43 C48 116.6(5) . . ?
N11 C43 C44 107.1(5) . . ?
C48 C43 C44 111.2(5) . . ?
N11 C43 H43 107.2 . . ?
C48 C43 H43 107.2 . . ?
C44 C43 H43 107.2 . . ?
N12 C44 C45 117.1(5) . . ?
N12 C44 C43 105.9(5) . . ?
C45 C44 C43 109.9(5) . . ?
N12 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
C44 C45 C46 111.0(6) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 111.7(5) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 111.5(6) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C43 C48 C47 110.0(6) . . ?
C43 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C43 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
N12 C49 C50 124.4(6) . . ?
N12 C49 H49 117.8 . . ?
C50 C49 H49 117.8 . . ?
C51 C50 C55 118.4(6) . . ?
C51 C50 C49 118.0(6) . . ?
C55 C50 C49 123.6(6) . . ?
C52 C51 C50 122.2(6) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C51 C52 C53 118.9(7) . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C54 C53 C52 121.2(7) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 120.4(6) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
O1 C55 C54 118.7(6) . . ?
O1 C55 C50 122.4(6) . . ?
C54 C55 C50 118.8(6) . . ?
N11 C56 C57 124.0(6) . . ?
N11 C56 H56 118.0 . . ?
C57 C56 H56 118.0 . . ?
C58 C57 C62 118.4(6) . . ?
C58 C57 C56 125.4(6) . . ?
C62 C57 C56 116.1(6) . . ?
O2 C58 C59 118.4(6) . . ?
O2 C58 C57 123.0(6) . . ?
C59 C58 C57 118.5(6) . . ?
C60 C59 C58 121.3(7) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 121.9(7) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C62 C61 C60 118.6(7) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C61 C62 C57 121.3(7) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
N13 C63 Fe2 177.4(6) . . ?
N15 C64 Fe2 175.6(6) 1_455 . ?
N14 C65 Fe2 178.9(6) . . ?
N20 C66 C67 120.3(7) . . ?
N20 C66 C78 111.4(6) . . ?
C67 C66 C78 128.1(7) . . ?
C66 C67 C68 116.5(8) . . ?
C66 C67 H67 121.7 . . ?
C68 C67 H67 121.7 . . ?
C69 C68 C67 121.8(7) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 118.6(7) . . ?
C68 C69 H69 120.7 . . ?
C70 C69 H69 120.7 . . ?
N20 C70 C69 119.8(7) . . ?
N20 C70 C71 111.4(6) . . ?
C69 C70 C71 128.8(7) . . ?
N16 C71 N17 118.4(8) . . ?
N16 C71 C70 128.9(7) . . ?
N17 C71 C70 112.7(6) . . ?
N16 C72 C77 130.0(8) . . ?
N16 C72 C73 110.2(7) . . ?
C77 C72 C73 119.7(9) . . ?
C74 C73 N17 132.9(7) . . ?
C74 C73 C72 121.9(7) . . ?
N17 C73 C72 105.2(7) . . ?
C73 C74 C75 117.4(8) . . ?
C73 C74 H74 121.3 . . ?
C75 C74 H74 121.3 . . ?
C74 C75 C76 121.4(9) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C77 C76 C75 122.5(9) . . ?
C77 C76 H76 118.7 . . ?
C75 C76 H76 118.7 . . ?
C76 C77 C72 117.0(9) . . ?
C76 C77 H77 121.5 . . ?
C72 C77 H77 121.5 . . ?
N18 C78 N19 115.6(6) . . ?
N18 C78 C66 129.3(6) . . ?
N19 C78 C66 114.9(6) . . ?
N18 C79 C84 110.0(6) . . ?
N18 C79 C80 129.9(7) . . ?
C84 C79 C80 120.1(7) . . ?
C81 C80 C79 118.4(7) . . ?
C81 C80 H80 120.8 . . ?
C79 C80 H80 120.8 . . ?
C80 C81 C82 122.1(7) . . ?
C80 C81 H81 119.0 . . ?
C82 C81 H81 119.0 . . ?
C83 C82 C81 121.1(7) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C84 116.8(7) . . ?
C82 C83 H83 121.6 . . ?
C84 C83 H83 121.6 . . ?
N19 C84 C79 107.3(6) . . ?
N19 C84 C83 131.1(6) . . ?
C79 C84 C83 121.6(6) . . ?
N22 C85 C90 117.0(6) . . ?
N22 C85 C86 106.0(6) . . ?
C90 C85 C86 111.6(6) . . ?
N22 C85 H85 107.3 . . ?
C90 C85 H85 107.3 . . ?
C86 C85 H85 107.3 . . ?
N21 C86 C85 105.4(6) . . ?
N21 C86 C87 117.7(6) . . ?
C85 C86 C87 110.3(6) . . ?
N21 C86 H86 107.7 . . ?
C85 C86 H86 107.7 . . ?
C87 C86 H86 107.7 . . ?
C88 C87 C86 112.1(7) . . ?
C88 C87 H87A 109.2 . . ?
C86 C87 H87A 109.2 . . ?
C88 C87 H87B 109.2 . . ?
C86 C87 H87B 109.2 . . ?
H87A C87 H87B 107.9 . . ?
C87 C88 C89 110.3(6) . . ?
C87 C88 H88A 109.6 . . ?
C89 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C89 C88 H88B 109.6 . . ?
H88A C88 H88B 108.1 . . ?
C90 C89 C88 112.0(6) . . ?
C90 C89 H89A 109.2 . . ?
C88 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C88 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C85 C90 C89 110.1(6) . . ?
C85 C90 H90A 109.6 . . ?
C89 C90 H90A 109.6 . . ?
C85 C90 H90B 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.2 . . ?
C97 C91 C93 118.9(8) . . ?
C97 C91 C92 123.6(7) . . ?
C93 C91 C92 117.5(7) . . ?
N21 C92 C91 126.4(7) . . ?
N21 C92 H92 116.8 . . ?
C91 C92 H92 116.8 . . ?
C94 C93 C91 121.7(8) . . ?
C94 C93 H93 119.1 . . ?
C91 C93 H93 119.1 . . ?
C95 C94 C93 118.6(8) . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C94 C95 C96 121.2(9) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 H95 119.4 . . ?
C95 C96 C97 120.1(8) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
O5 C97 C91 124.0(7) . . ?
O5 C97 C96 116.7(7) . . ?
C91 C97 C96 119.3(8) . . ?
N22 C98 C99 125.0(7) . . ?
N22 C98 H98 117.5 . . ?
C99 C98 H98 117.5 . . ?
C100 C99 C104 119.1(7) . . ?
C100 C99 C98 123.2(7) . . ?
C104 C99 C98 117.6(7) . . ?
O6 C100 C101 117.9(7) . . ?
O6 C100 C99 123.5(7) . . ?
C101 C100 C99 118.6(7) . . ?
C102 C101 C100 120.2(8) . . ?
C102 C101 H101 119.9 . . ?
C100 C101 H101 119.9 . . ?
C101 C102 C103 122.7(8) . . ?
C101 C102 H102 118.7 . . ?
C103 C102 H102 118.6 . . ?
C104 C103 C102 117.6(8) . . ?
C104 C103 H103 121.2 . . ?
C102 C103 H103 121.2 . . ?
C103 C104 C99 121.8(8) . . ?
C103 C104 H104 119.1 . . ?
C99 C104 H104 119.1 . . ?
O8 C105 H10A 109.5 . . ?
O8 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
O8 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
O7 C106 H10D 109.5 . . ?
O7 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
O7 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N24 C107 C108 106.0(5) . . ?
N24 C107 C112 114.6(6) . . ?
C108 C107 C112 111.3(5) . . ?
N24 C107 H107 108.3 . . ?
C108 C107 H107 108.3 . . ?
C112 C107 H107 108.3 . . ?
N23 C108 C107 106.1(5) . . ?
N23 C108 C109 114.8(6) . . ?
C107 C108 C109 112.1(5) . . ?
N23 C108 H108 107.9 . . ?
C107 C108 H108 107.9 . . ?
C109 C108 H108 107.9 . . ?
C108 C109 C110 108.9(6) . . ?
C108 C109 H10G 109.9 . . ?
C110 C109 H10G 109.9 . . ?
C108 C109 H10H 109.9 . . ?
C110 C109 H10H 109.9 . . ?
H10G C109 H10H 108.3 . . ?
C111 C110 C109 111.5(6) . . ?
C111 C110 H163 109.3 . . ?
C109 C110 H163 109.3 . . ?
C111 C110 H11B 109.3 . . ?
C109 C110 H11B 109.3 . . ?
H163 C110 H11B 108.0 . . ?
C110 C111 C112 112.4(6) . . ?
C110 C111 H11C 109.1 . . ?
C112 C111 H11C 109.1 . . ?
C110 C111 H11D 109.1 . . ?
C112 C111 H11D 109.1 . . ?
H11C C111 H11D 107.9 . . ?
C107 C112 C111 107.4(6) . . ?
C107 C112 H11E 110.2 . . ?
C111 C112 H11E 110.2 . . ?
C107 C112 H11F 110.2 . . ?
C111 C112 H11F 110.2 . . ?
H11E C112 H11F 108.5 . . ?
N24 C113 C114 127.0(7) . . ?
N24 C113 H113 116.5 . . ?
C114 C113 H113 116.5 . . ?
C119 C114 C115 119.8(6) . . ?
C119 C114 C113 119.2(6) . . ?
C115 C114 C113 121.0(6) . . ?
O9 C115 C116 119.0(6) . . ?
O9 C115 C114 124.3(6) . . ?
C116 C115 C114 116.7(6) . . ?
C117 C116 C115 121.2(7) . . ?
C117 C116 H116 119.4 . . ?
C115 C116 H116 119.4 . . ?
C116 C117 C118 121.4(7) . . ?
C116 C117 H117 119.3 . . ?
C118 C117 H117 119.3 . . ?
C119 C118 C117 118.5(7) . . ?
C119 C118 H118 120.8 . . ?
C117 C118 H118 120.8 . . ?
C118 C119 C114 122.4(7) . . ?
C118 C119 H119 118.8 . . ?
C114 C119 H119 118.8 . . ?
N23 C120 C121 126.6(7) . . ?
N23 C120 H120 116.7 . . ?
C121 C120 H120 116.7 . . ?
C122 C121 C126 120.5(7) . . ?
C122 C121 C120 117.5(7) . . ?
C126 C121 C120 121.9(7) . . ?
C123 C122 C121 121.3(8) . . ?
C123 C122 H122 119.3 . . ?
C121 C122 H122 119.3 . . ?
C122 C123 C124 119.0(8) . . ?
C122 C123 H123 120.5 . . ?
C124 C123 H123 120.5 . . ?
C125 C124 C123 121.2(8) . . ?
C125 C124 H124 119.4 . . ?
C123 C124 H124 119.4 . . ?
C124 C125 C126 120.6(8) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
O10 C126 C125 117.9(7) . . ?
O10 C126 C121 124.8(7) . . ?
C125 C126 C121 117.3(7) . . ?
O12 C127 H164 109.5 . . ?
O12 C127 H12B 109.5 . . ?
H164 C127 H12B 109.5 . . ?
O12 C127 H12C 109.5 . . ?
H164 C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
O11 C128 H12D 109.5 . . ?
O11 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
O11 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
N25 C129 C132 177.3(9) . . ?
O19 C130 H13X 109.5 . . ?
O19 C130 H13Y 109.5 . . ?
H13X C130 H13Y 109.5 . . ?
O19 C130 H13C 109.5 . . ?
H13X C130 H13C 109.5 . . ?
H13Y C130 H13C 109.5 . . ?
O20 C131 H13D 109.5 . . ?
O20 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
O20 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
O14 C133 H13J 109.5 . . ?
O14 C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
O14 C133 H13L 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
O17 C134 H13M 109.5 . . ?
O17 C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
O17 C134 H13O 109.5 . . ?
H13M C134 H13O 109.5 . . ?
H13N C134 H13O 109.5 . . ?
O15 C136 H13R 109.5 . . ?
O15 C136 H13S 109.5 . . ?
H13R C136 H13S 109.5 . . ?
O15 C136 H13T 109.5 . . ?
H13R C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 995714'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H76 Cu2 Fe2 N24, 2(C3 H7 N O), 2(C H4 O),3(H2O)'
_chemical_formula_sum            'C76 H104 Cu2 Fe2 N26 O7'
_chemical_formula_weight         1732.63

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1
_chemical_absolute_configuration syn
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.2833(16)
_cell_length_b                   13.8961(18)
_cell_length_c                   18.0725(12)
_cell_angle_alpha                79.813(8)
_cell_angle_beta                 85.233(8)
_cell_angle_gamma                68.301(13)
_cell_volume                     2361.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2618
_cell_measurement_theta_min      2.671
_cell_measurement_theta_max      26.124

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9025
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21536
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.01
_reflns_number_total             14937
_reflns_number_gt                10113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1403P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         14937
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2477
_refine_ls_wR_factor_gt          0.2114
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_vrf_PLAT306_3                   
; 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: The electronic density around some O atom of the solvent molecules 
is somewhat weak, making it 
impossible to accurately define the position of the 
hydrogen atoms bonded to the O atoms. 
;

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
Cu1 Cu 0.50809(14) 0.04568(11) 0.39058(9) 0.0543(5) Uani 1 1 d . . .
Cu2 Cu 0.14533(15) 0.02002(12) -0.18365(9) 0.0555(5) Uani 1 1 d . . .
Fe1 Fe 1.02081(11) 0.03139(9) 0.37682(7) 0.0293(4) Uani 1 1 d . . .
Fe2 Fe 0.63569(12) 0.02889(10) -0.16647(7) 0.0320(4) Uani 1 1 d . . .
O1 O 0.2394(13) 0.7717(12) 0.7018(6) 0.100(5) Uani 1 1 d . . .
O2 O 0.4155(13) 0.2943(9) 0.5038(8) 0.102(4) Uani 1 1 d . . .
O3 O 0.7618(10) 0.4586(6) 0.1062(4) 0.084(3) Uani 1 1 d . . .
O4 O 0.174(2) 0.3409(16) 0.9728(13) 0.265(11) Uani 1 1 d . . .
O5 O 0.726(3) 0.3771(15) -0.0084(14) 0.203(9) Uani 1 1 d . . .
O6 O 0.897(3) 0.7133(12) 0.2095(14) 0.257(16) Uani 1 1 d . . .
O7 O 0.6258(15) 0.835(3) 0.2397(12) 0.348(18) Uani 1 1 d . . .
N1 N 0.7157(12) 0.0646(9) 0.4392(7) 0.059(3) Uani 1 1 d . . .
N2 N 1.3263(12) 0.0050(10) 0.3195(8) 0.075(4) Uani 1 1 d . . .
N3 N 1.1324(12) 0.0388(10) 0.5272(7) 0.062(3) Uani 1 1 d . . .
N4 N 0.9350(13) -0.0034(10) -0.2290(7) 0.062(4) Uani 1 1 d . . .
N5 N 0.3359(14) 0.0588(12) -0.1187(8) 0.081(4) Uani 1 1 d . . .
N6 N 0.5262(11) 0.0295(8) -0.3212(6) 0.042(3) Uani 1 1 d . . .
N7 N 0.9534(9) 0.0326(7) 0.2805(5) 0.027(2) Uani 1 1 d . . .
N8 N 0.8730(12) 0.3077(8) 0.2349(6) 0.049(3) Uani 1 1 d . . .
N9 N 0.9678(9) 0.1827(8) 0.3368(5) 0.029(2) Uani 1 1 d . . .
N10 N 1.0359(10) -0.2432(7) 0.3245(6) 0.040(3) Uani 1 1 d . . .
N11 N 1.0605(9) -0.1170(7) 0.3816(5) 0.028(2) Uani 1 1 d . . .
N12 N 0.6994(9) 0.0318(7) -0.0684(5) 0.033(2) Uani 1 1 d . . .
N13 N 0.7789(12) -0.2452(8) -0.0269(6) 0.050(3) Uani 1 1 d . . .
N14 N 0.6951(10) -0.1175(7) -0.1260(5) 0.031(2) Uani 1 1 d . . .
N15 N 0.6255(11) 0.3062(8) -0.1168(6) 0.044(3) Uani 1 1 d . . .
N16 N 0.5980(10) 0.1797(7) -0.1736(5) 0.032(2) Uani 1 1 d . . .
N17 N 0.3643(11) 0.1876(8) 0.3876(7) 0.054(3) Uani 1 1 d . . .
H17A H 0.2807 0.1816 0.4001 0.065 Uiso 1 1 calc R . .
H17B H 0.3840 0.2187 0.4225 0.065 Uiso 1 1 calc R . .
N18 N 0.5611(12) 0.1068(10) 0.2888(7) 0.061(3) Uani 1 1 d . . .
H18A H 0.6550 0.0852 0.2837 0.074 Uiso 1 1 calc R . .
H18B H 0.5285 0.0850 0.2528 0.074 Uiso 1 1 calc R . .
N19 N 0.4627(10) -0.0122(8) 0.4920(7) 0.054(3) Uani 1 1 d . . .
H19A H 0.4719 0.0259 0.5253 0.065 Uiso 1 1 calc R . .
H19B H 0.3732 -0.0084 0.4940 0.065 Uiso 1 1 calc R . .
N20 N 0.6273(11) -0.0966(9) 0.3835(8) 0.063(3) Uani 1 1 d . . .
H20A H 0.6197 -0.1112 0.3378 0.075 Uiso 1 1 calc R . .
H20B H 0.7171 -0.1049 0.3893 0.075 Uiso 1 1 calc R . .
N21 N 0.0987(11) -0.0416(9) -0.0811(8) 0.068(4) Uani 1 1 d . . .
H21A H 0.0978 -0.0003 -0.0477 0.081 Uiso 1 1 calc R . .
H21B H 0.0127 -0.0447 -0.0809 0.081 Uiso 1 1 calc R . .
N22 N 0.2849(12) -0.1254(10) -0.1877(7) 0.062(3) Uani 1 1 d . . .
H22A H 0.2828 -0.1445 -0.2326 0.075 Uiso 1 1 calc R . .
H22B H 0.3720 -0.1286 -0.1805 0.075 Uiso 1 1 calc R . .
N23 N 0.1966(11) 0.0861(9) -0.2901(6) 0.053(3) Uani 1 1 d . . .
H23A H 0.2898 0.0616 -0.2985 0.063 Uiso 1 1 calc R . .
H23B H 0.1548 0.0720 -0.3265 0.063 Uiso 1 1 calc R . .
N24 N 0.0043(10) 0.1706(8) -0.1783(7) 0.046(3) Uani 1 1 d . . .
H24A H -0.0813 0.1692 -0.1647 0.055 Uiso 1 1 calc R . .
H24B H 0.0316 0.1987 -0.1440 0.055 Uiso 1 1 calc R . .
N25 N 0.6349(12) 0.2721(11) 0.5378(7) 0.070(4) Uani 1 1 d . . .
N26 N 0.0259(15) 0.7856(11) 0.6675(10) 0.088(5) Uani 1 1 d . . .
C1 C 0.8339(14) 0.0547(10) 0.4196(6) 0.039(3) Uani 1 1 d . . .
C2 C 1.2155(14) 0.0118(11) 0.3362(8) 0.053(4) Uani 1 1 d . . .
C3 C 1.0837(11) 0.0360(9) 0.4732(7) 0.036(3) Uani 1 1 d . . .
C4 C 0.8248(13) 0.0090(9) -0.2083(7) 0.039(3) Uani 1 1 d . . .
C5 C 0.4487(13) 0.0491(9) -0.1344(7) 0.037(3) Uani 1 1 d . . .
C6 C 0.5679(13) 0.0306(10) -0.2641(8) 0.040(3) Uani 1 1 d . . .
C7 C 0.9058(11) 0.1227(9) 0.2310(6) 0.030(3) Uani 1 1 d . . .
C8 C 0.8559(12) 0.1235(10) 0.1620(7) 0.042(3) Uani 1 1 d . . .
H8 H 0.8237 0.1862 0.1286 0.050 Uiso 1 1 calc R . .
C9 C 0.8530(11) 0.0312(8) 0.1413(6) 0.027(3) Uani 1 1 d . . .
C10 C 0.9053(10) -0.0616(9) 0.1942(5) 0.027(2) Uani 1 1 d . . .
H10 H 0.9034 -0.1241 0.1835 0.033 Uiso 1 1 calc R . .
C11 C 0.9585(11) -0.0607(9) 0.2607(7) 0.035(3) Uani 1 1 d . . .
C12 C 1.0146(12) -0.1415(10) 0.3232(7) 0.038(3) Uani 1 1 d . . .
C13 C 1.1154(10) -0.2116(9) 0.4269(5) 0.024(2) Uani 1 1 d . . .
C14 C 1.0979(12) -0.2885(9) 0.3927(7) 0.039(3) Uani 1 1 d . . .
C15 C 1.1626(14) -0.3962(10) 0.4220(8) 0.053(3) Uani 1 1 d . . .
H15 H 1.1635 -0.4479 0.3954 0.064 Uiso 1 1 calc R . .
C16 C 1.2253(13) -0.4226(10) 0.4925(7) 0.047(3) Uani 1 1 d . . .
H16 H 1.2586 -0.4920 0.5162 0.056 Uiso 1 1 calc R . .
C17 C 1.2375(14) -0.3429(11) 0.5272(7) 0.049(3) Uani 1 1 d . . .
H17 H 1.2802 -0.3623 0.5737 0.059 Uiso 1 1 calc R . .
C18 C 1.1893(13) -0.2374(11) 0.4959(8) 0.051(4) Uani 1 1 d . . .
H18 H 1.2040 -0.1870 0.5182 0.061 Uiso 1 1 calc R . .
C19 C 0.9172(12) 0.2064(9) 0.2640(7) 0.035(3) Uani 1 1 d . . .
C20 C 0.9035(13) 0.3508(9) 0.2937(8) 0.042(3) Uani 1 1 d . . .
C21 C 0.8813(15) 0.4528(10) 0.2942(9) 0.056(4) Uani 1 1 d . . .
H21 H 0.8457 0.5049 0.2533 0.067 Uiso 1 1 calc R . .
C22 C 0.9162(17) 0.4738(11) 0.3616(10) 0.069(5) Uani 1 1 d . . .
H22 H 0.9064 0.5428 0.3628 0.083 Uiso 1 1 calc R . .
C23 C 0.9613(13) 0.4060(11) 0.4231(8) 0.046(3) Uani 1 1 d . . .
H23 H 0.9727 0.4280 0.4670 0.056 Uiso 1 1 calc R . .
C24 C 0.9923(12) 0.2980(12) 0.4206(8) 0.052(4) Uani 1 1 d . . .
H24 H 1.0324 0.2463 0.4610 0.062 Uiso 1 1 calc R . .
C25 C 0.9594(11) 0.2727(9) 0.3539(6) 0.029(3) Uani 1 1 d . . .
C26 C 0.3528(14) 0.2557(12) 0.3142(9) 0.089(5) Uani 1 1 d . . .
H26 H 0.2975 0.2348 0.2829 0.106 Uiso 1 1 calc R . .
C27 C 0.5016(13) 0.2209(12) 0.2806(9) 0.078(5) Uani 1 1 d . . .
H27 H 0.5565 0.2395 0.3136 0.093 Uiso 1 1 calc R . .
C28 C 0.508(2) 0.2869(17) 0.2029(14) 0.124(9) Uani 1 1 d . . .
H28A H 0.6050 0.2771 0.1894 0.149 Uiso 1 1 calc R . .
H28B H 0.4714 0.2623 0.1653 0.149 Uiso 1 1 calc R . .
C29 C 0.426(2) 0.4013(17) 0.2024(15) 0.128(9) Uani 1 1 d . . .
H29A H 0.4758 0.4282 0.2320 0.153 Uiso 1 1 calc R . .
H29B H 0.4243 0.4373 0.1511 0.153 Uiso 1 1 calc R . .
C30 C 0.288(2) 0.4270(16) 0.2300(13) 0.129(8) Uani 1 1 d . . .
H30A H 0.2355 0.4054 0.1985 0.155 Uiso 1 1 calc R . .
H30B H 0.2452 0.5025 0.2272 0.155 Uiso 1 1 calc R . .
C31 C 0.2797(16) 0.3748(12) 0.3114(10) 0.080(5) Uani 1 1 d . . .
H31A H 0.1826 0.3915 0.3277 0.096 Uiso 1 1 calc R . .
H31B H 0.3256 0.3999 0.3443 0.096 Uiso 1 1 calc R . .
C32 C 0.5566(13) -0.1229(10) 0.5123(7) 0.058(3) Uani 1 1 d . . .
H32 H 0.6455 -0.1203 0.5256 0.070 Uiso 1 1 calc R . .
C33 C 0.5858(11) -0.1686(9) 0.4424(6) 0.056(3) Uani 1 1 d . . .
H33 H 0.4997 -0.1738 0.4272 0.067 Uiso 1 1 calc R . .
C34 C 0.704(2) -0.2821(13) 0.4523(12) 0.094(6) Uani 1 1 d . . .
H34A H 0.7203 -0.3111 0.4059 0.113 Uiso 1 1 calc R . .
H34B H 0.7915 -0.2797 0.4671 0.113 Uiso 1 1 calc R . .
C35 C 0.647(2) -0.3476(11) 0.5147(10) 0.104(5) Uani 1 1 d . . .
H35A H 0.7182 -0.4171 0.5257 0.125 Uiso 1 1 calc R . .
H35B H 0.5667 -0.3554 0.4956 0.125 Uiso 1 1 calc R . .
C36 C 0.603(2) -0.3025(14) 0.5889(11) 0.106(6) Uani 1 1 d . . .
H36A H 0.5518 -0.3414 0.6202 0.127 Uiso 1 1 calc R . .
H36B H 0.6863 -0.3129 0.6154 0.127 Uiso 1 1 calc R . .
C37 C 0.5163(16) -0.1918(12) 0.5785(7) 0.064(4) Uani 1 1 d . . .
H37A H 0.5188 -0.1648 0.6241 0.077 Uiso 1 1 calc R . .
H37B H 0.4203 -0.1851 0.5723 0.077 Uiso 1 1 calc R . .
C38 C 0.7985(13) 0.0316(9) 0.0674(7) 0.039(3) Uani 1 1 d . . .
C39 C 0.7517(13) 0.1209(9) 0.0174(7) 0.046(3) Uani 1 1 d . . .
H39 H 0.7510 0.1839 0.0287 0.055 Uiso 1 1 calc R . .
C40 C 0.7034(11) 0.1165(8) -0.0529(6) 0.030(3) Uani 1 1 d . . .
C41 C 0.7474(12) -0.0576(9) -0.0215(7) 0.039(3) Uani 1 1 d . . .
C42 C 0.7955(11) -0.0626(8) 0.0496(6) 0.031(3) Uani 1 1 d . . .
H42 H 0.8242 -0.1248 0.0836 0.037 Uiso 1 1 calc R . .
C43 C 0.6455(11) 0.2077(8) -0.1119(6) 0.031(3) Uani 1 1 d . . .
C44 C 0.5369(12) 0.2736(9) -0.2210(8) 0.043(3) Uani 1 1 d . . .
C45 C 0.5526(13) 0.3530(10) -0.1832(7) 0.043(3) Uani 1 1 d . . .
C46 C 0.5153(14) 0.4545(10) -0.2197(7) 0.050(3) Uani 1 1 d . . .
H46 H 0.5387 0.5042 -0.2012 0.060 Uiso 1 1 calc R . .
C47 C 0.4431(17) 0.4788(11) -0.2838(9) 0.073(5) Uani 1 1 d . . .
H47 H 0.4076 0.5487 -0.3064 0.087 Uiso 1 1 calc R . .
C48 C 0.4193(16) 0.4051(11) -0.3175(9) 0.068(5) Uani 1 1 d . . .
H48 H 0.3664 0.4257 -0.3608 0.081 Uiso 1 1 calc R . .
C49 C 0.4750(14) 0.2997(9) -0.2861(6) 0.043(3) Uani 1 1 d . . .
H49 H 0.4686 0.2485 -0.3109 0.051 Uiso 1 1 calc R . .
C50 C 0.7455(13) -0.1471(9) -0.0560(7) 0.038(3) Uani 1 1 d . . .
C51 C 0.6982(13) -0.2134(10) -0.1462(8) 0.043(3) Uani 1 1 d . . .
C52 C 0.7560(16) -0.2924(12) -0.0806(8) 0.058(4) Uani 1 1 d . . .
C53 C 0.7818(16) -0.4037(11) -0.0856(9) 0.066(5) Uani 1 1 d . . .
H53 H 0.8254 -0.4564 -0.0465 0.080 Uiso 1 1 calc R . .
C54 C 0.7430(15) -0.4275(10) -0.1452(8) 0.056(4) Uani 1 1 d . . .
H54 H 0.7540 -0.4964 -0.1477 0.067 Uiso 1 1 calc R . .
C55 C 0.6818(17) -0.3432(12) -0.2078(9) 0.068(4) Uani 1 1 d . . .
H55 H 0.6524 -0.3607 -0.2492 0.081 Uiso 1 1 calc R . .
C56 C 0.6652(13) -0.2397(9) -0.2093(6) 0.038(3) Uani 1 1 d . . .
H56 H 0.6326 -0.1898 -0.2518 0.046 Uiso 1 1 calc R . .
C57 C 0.2012(15) -0.1470(12) -0.0587(10) 0.081(5) Uani 1 1 d . . .
H57 H 0.2838 -0.1393 -0.0409 0.097 Uiso 1 1 calc R . .
C58 C 0.2426(12) -0.1940(9) -0.1269(7) 0.062(3) Uani 1 1 d . . .
H58 H 0.1587 -0.2004 -0.1441 0.075 Uiso 1 1 calc R . .
C59 C 0.156(2) -0.2174(14) 0.0022(11) 0.112(8) Uani 1 1 d . . .
H59A H 0.1357 -0.1860 0.0477 0.134 Uiso 1 1 calc R . .
H59B H 0.0698 -0.2214 -0.0127 0.134 Uiso 1 1 calc R . .
C60 C 0.258(2) -0.3224(15) 0.0187(13) 0.130(8) Uani 1 1 d . . .
H60A H 0.2158 -0.3656 0.0526 0.156 Uiso 1 1 calc R . .
H60B H 0.3361 -0.3204 0.0440 0.156 Uiso 1 1 calc R . .
C61 C 0.312(2) -0.3725(15) -0.0523(11) 0.127(8) Uani 1 1 d . . .
H61A H 0.3946 -0.4348 -0.0402 0.153 Uiso 1 1 calc R . .
H61B H 0.2410 -0.3940 -0.0691 0.153 Uiso 1 1 calc R . .
C62 C 0.3470(19) -0.2994(14) -0.1146(13) 0.105(7) Uani 1 1 d . . .
H62A H 0.4354 -0.2951 -0.1038 0.126 Uiso 1 1 calc R . .
H62B H 0.3599 -0.3287 -0.1608 0.126 Uiso 1 1 calc R . .
C63 C 0.0004(11) 0.2326(8) -0.2524(7) 0.058(3) Uani 1 1 d . . .
H63 H -0.0576 0.2136 -0.2832 0.070 Uiso 1 1 calc R . .
C64 C 0.1433(14) 0.2005(11) -0.2875(7) 0.066(4) Uani 1 1 d . . .
H64 H 0.2053 0.2141 -0.2558 0.079 Uiso 1 1 calc R . .
C65 C 0.1453(18) 0.2618(16) -0.3654(10) 0.087(6) Uani 1 1 d . . .
H65A H 0.0980 0.2404 -0.4000 0.104 Uiso 1 1 calc R . .
H65B H 0.2413 0.2477 -0.3831 0.104 Uiso 1 1 calc R . .
C66 C 0.072(2) 0.3785(17) -0.3627(12) 0.110(7) Uani 1 1 d . . .
H66A H 0.1277 0.3997 -0.3327 0.132 Uiso 1 1 calc R . .
H66B H 0.0708 0.4162 -0.4133 0.132 Uiso 1 1 calc R . .
C67 C -0.0692(18) 0.4110(12) -0.3328(11) 0.108(6) Uani 1 1 d . . .
H67A H -0.1306 0.3978 -0.3643 0.130 Uiso 1 1 calc R . .
H67B H -0.1046 0.4852 -0.3291 0.130 Uiso 1 1 calc R . .
C68 C -0.059(2) 0.3481(14) -0.2589(12) 0.094(6) Uani 1 1 d . . .
H68A H -0.1522 0.3672 -0.2365 0.112 Uiso 1 1 calc R . .
H68B H -0.0030 0.3685 -0.2284 0.112 Uiso 1 1 calc R . .
C69 C 0.5329(19) 0.2410(13) 0.5379(9) 0.075(5) Uani 1 1 d . . .
H69 H 0.5433 0.1750 0.5645 0.090 Uiso 1 1 calc R . .
C70 C 0.7608(18) 0.2077(17) 0.5784(12) 0.109(7) Uani 1 1 d . . .
H70A H 0.8411 0.2103 0.5482 0.163 Uiso 1 1 calc R . .
H70B H 0.7646 0.1365 0.5896 0.163 Uiso 1 1 calc R . .
H70C H 0.7605 0.2333 0.6244 0.163 Uiso 1 1 calc R . .
C71 C 0.614(2) 0.3894(18) 0.5060(19) 0.182(14) Uani 1 1 d . . .
H71A H 0.6945 0.3921 0.4759 0.273 Uiso 1 1 calc R . .
H71B H 0.6031 0.4274 0.5470 0.273 Uiso 1 1 calc R . .
H71C H 0.5321 0.4203 0.4757 0.273 Uiso 1 1 calc R . .
C72 C 0.031(2) 0.6933(17) 0.7167(15) 0.131(8) Uani 1 1 d . . .
H72A H 0.1051 0.6743 0.7518 0.196 Uiso 1 1 calc R . .
H72B H 0.0486 0.6375 0.6882 0.196 Uiso 1 1 calc R . .
H72C H -0.0565 0.7053 0.7436 0.196 Uiso 1 1 calc R . .
C73 C 0.1310(19) 0.8205(15) 0.6722(9) 0.074(5) Uani 1 1 d . . .
H73 H 0.1168 0.8892 0.6500 0.089 Uiso 1 1 calc R . .
C74 C -0.087(2) 0.8480(19) 0.6220(16) 0.150(11) Uani 1 1 d . . .
H74A H -0.1700 0.8702 0.6526 0.225 Uiso 1 1 calc R . .
H74B H -0.0987 0.8086 0.5863 0.225 Uiso 1 1 calc R . .
H74C H -0.0688 0.9084 0.5958 0.225 Uiso 1 1 calc R . .
C75 C 1.032(4) 0.718(4) 0.188(5) 0.51(6) Uani 1 1 d . . .
C76 C 0.602(2) 0.3801(15) 0.0278(8) 0.101(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N20 1.923(12) . ?
Cu1 N19 1.959(12) . ?
Cu1 N17 1.974(11) . ?
Cu1 N18 2.007(11) . ?
Cu1 N1 2.492(12) . ?
Cu2 N21 1.999(14) . ?
Cu2 N22 2.010(12) . ?
Cu2 N24 2.072(10) . ?
Cu2 N23 2.095(10) . ?
Cu2 N5 2.626(11) . ?
Fe1 N7 1.922(9) . ?
Fe1 C3 1.928(12) . ?
Fe1 N11 1.936(9) . ?
Fe1 C1 1.944(13) . ?
Fe1 N9 1.980(10) . ?
Fe1 C2 2.011(14) . ?
Fe2 C5 1.893(13) . ?
Fe2 N14 1.917(10) . ?
Fe2 C6 1.943(13) . ?
Fe2 N12 1.952(9) . ?
Fe2 C4 1.965(14) . ?
Fe2 N16 1.968(9) . ?
O1 C73 1.184(19) . ?
O2 C69 1.299(18) . ?
O5 C76 1.38(3) . ?
O6 C75 1.43(4) . ?
N1 C1 1.202(15) . ?
N2 C2 1.128(15) . ?
N3 C3 1.146(14) . ?
N4 C4 1.123(16) . ?
N5 C5 1.135(16) . ?
N6 C6 1.156(14) . ?
N7 C7 1.352(13) . ?
N7 C11 1.387(14) . ?
N8 C19 1.331(15) . ?
N8 C20 1.417(14) . ?
N9 C25 1.311(13) . ?
N9 C19 1.396(15) . ?
N10 C12 1.343(15) . ?
N10 C14 1.372(15) . ?
N11 C12 1.335(14) . ?
N11 C13 1.365(14) . ?
N12 C40 1.273(13) . ?
N12 C41 1.323(14) . ?
N13 C50 1.298(15) . ?
N13 C52 1.344(17) . ?
N14 C50 1.345(13) . ?
N14 C51 1.430(15) . ?
N15 C43 1.295(14) . ?
N15 C45 1.392(13) . ?
N16 C44 1.385(14) . ?
N16 C43 1.420(14) . ?
N17 C26 1.472(18) . ?
N17 H17A 0.9000 . ?
N17 H17B 0.9000 . ?
N18 C27 1.458(18) . ?
N18 H18A 0.9000 . ?
N18 H18B 0.9000 . ?
N19 C32 1.481(15) . ?
N19 H19A 0.9000 . ?
N19 H19B 0.9000 . ?
N20 C33 1.478(16) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
N21 C57 1.463(18) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N22 C58 1.471(16) . ?
N22 H22A 0.9000 . ?
N22 H22B 0.9000 . ?
N23 C64 1.485(17) . ?
N23 H23A 0.9000 . ?
N23 H23B 0.9000 . ?
N24 C63 1.454(15) . ?
N24 H24A 0.9000 . ?
N24 H24B 0.9000 . ?
N25 C69 1.273(18) . ?
N25 C70 1.44(2) . ?
N25 C71 1.57(2) . ?
N26 C73 1.35(2) . ?
N26 C74 1.39(2) . ?
N26 C72 1.41(2) . ?
C7 C8 1.385(16) . ?
C7 C19 1.442(16) . ?
C8 C9 1.410(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.415(14) . ?
C9 C38 1.489(8) . ?
C10 C11 1.366(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.431(16) . ?
C13 C14 1.396(16) . ?
C13 C18 1.435(15) . ?
C14 C15 1.416(16) . ?
C15 C16 1.403(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.412(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(18) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.351(16) . ?
C20 C25 1.384(16) . ?
C21 C22 1.40(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.316(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.423(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.412(16) . ?
C24 H24 0.9300 . ?
C26 C27 1.531(19) . ?
C26 C31 1.54(2) . ?
C26 H26 0.9800 . ?
C27 C28 1.55(2) . ?
C27 H27 0.9800 . ?
C28 C29 1.50(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.40(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.53(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.472(17) . ?
C32 C37 1.526(18) . ?
C32 H32 0.9800 . ?
C33 C34 1.59(2) . ?
C33 H33 0.9800 . ?
C34 C35 1.54(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.54(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.45(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.350(16) . ?
C38 C42 1.413(15) . ?
C39 C40 1.420(16) . ?
C39 H39 0.9300 . ?
C40 C43 1.472(13) . ?
C41 C42 1.395(15) . ?
C41 C50 1.494(15) . ?
C42 H42 0.9300 . ?
C44 C49 1.313(16) . ?
C44 C45 1.457(17) . ?
C45 C46 1.374(17) . ?
C46 C47 1.352(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(19) . ?
C47 H47 0.9300 . ?
C48 C49 1.390(17) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C51 C56 1.362(16) . ?
C51 C52 1.462(18) . ?
C52 C53 1.49(2) . ?
C53 C54 1.313(19) . ?
C53 H53 0.9300 . ?
C54 C55 1.47(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(17) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.46(2) . ?
C57 C59 1.50(2) . ?
C57 H57 0.9800 . ?
C58 C62 1.452(19) . ?
C58 H58 0.9800 . ?
C59 C60 1.44(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.53(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.49(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C68 1.48(2) . ?
C63 C64 1.490(17) . ?
C63 H63 0.9800 . ?
C64 C65 1.51(2) . ?
C64 H64 0.9800 . ?
C65 C66 1.52(3) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.44(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.45(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N20 Cu1 N19 85.0(5) . . ?
N20 Cu1 N17 170.5(5) . . ?
N19 Cu1 N17 97.0(5) . . ?
N20 Cu1 N18 95.3(5) . . ?
N19 Cu1 N18 177.4(5) . . ?
N17 Cu1 N18 83.1(5) . . ?
N20 Cu1 N1 86.5(4) . . ?
N19 Cu1 N1 90.3(4) . . ?
N17 Cu1 N1 102.8(4) . . ?
N18 Cu1 N1 87.1(5) . . ?
N21 Cu2 N22 84.5(5) . . ?
N21 Cu2 N24 95.3(5) . . ?
N22 Cu2 N24 178.9(5) . . ?
N21 Cu2 N23 178.8(5) . . ?
N22 Cu2 N23 95.7(5) . . ?
N24 Cu2 N23 84.4(5) . . ?
N21 Cu2 N5 86.6(4) . . ?
N22 Cu2 N5 88.3(5) . . ?
N24 Cu2 N5 90.6(5) . . ?
N23 Cu2 N5 92.2(4) . . ?
N7 Fe1 C3 177.7(5) . . ?
N7 Fe1 N11 80.2(4) . . ?
C3 Fe1 N11 101.9(4) . . ?
N7 Fe1 C1 89.5(4) . . ?
C3 Fe1 C1 89.6(5) . . ?
N11 Fe1 C1 92.1(4) . . ?
N7 Fe1 N9 80.9(4) . . ?
C3 Fe1 N9 97.0(4) . . ?
N11 Fe1 N9 160.9(4) . . ?
C1 Fe1 N9 90.9(5) . . ?
N7 Fe1 C2 92.9(5) . . ?
C3 Fe1 C2 88.0(5) . . ?
N11 Fe1 C2 90.0(5) . . ?
C1 Fe1 C2 177.1(5) . . ?
N9 Fe1 C2 87.8(5) . . ?
C5 Fe2 N14 91.1(5) . . ?
C5 Fe2 C6 83.8(5) . . ?
N14 Fe2 C6 101.2(4) . . ?
C5 Fe2 N12 95.3(5) . . ?
N14 Fe2 N12 80.4(4) . . ?
C6 Fe2 N12 178.1(5) . . ?
C5 Fe2 C4 175.2(5) . . ?
N14 Fe2 C4 90.2(4) . . ?
C6 Fe2 C4 91.4(5) . . ?
N12 Fe2 C4 89.4(4) . . ?
C5 Fe2 N16 90.9(5) . . ?
N14 Fe2 N16 159.9(4) . . ?
C6 Fe2 N16 98.8(4) . . ?
N12 Fe2 N16 79.5(4) . . ?
C4 Fe2 N16 89.4(4) . . ?
C1 N1 Cu1 138.5(9) . . ?
C5 N5 Cu2 132.5(12) . . ?
C7 N7 C11 119.8(10) . . ?
C7 N7 Fe1 120.7(8) . . ?
C11 N7 Fe1 119.4(7) . . ?
C19 N8 C20 101.0(9) . . ?
C25 N9 C19 105.1(9) . . ?
C25 N9 Fe1 143.3(8) . . ?
C19 N9 Fe1 111.6(8) . . ?
C12 N10 C14 102.2(9) . . ?
C12 N11 C13 103.0(10) . . ?
C12 N11 Fe1 114.4(8) . . ?
C13 N11 Fe1 142.5(8) . . ?
C40 N12 C41 121.5(10) . . ?
C40 N12 Fe2 120.2(7) . . ?
C41 N12 Fe2 118.1(8) . . ?
C50 N13 C52 105.7(11) . . ?
C50 N14 C51 103.3(9) . . ?
C50 N14 Fe2 117.3(7) . . ?
C51 N14 Fe2 139.4(8) . . ?
C43 N15 C45 104.3(9) . . ?
C44 N16 C43 104.9(9) . . ?
C44 N16 Fe2 140.4(9) . . ?
C43 N16 Fe2 114.7(6) . . ?
C26 N17 Cu1 114.4(10) . . ?
C26 N17 H17A 108.7 . . ?
Cu1 N17 H17A 108.7 . . ?
C26 N17 H17B 108.7 . . ?
Cu1 N17 H17B 108.7 . . ?
H17A N17 H17B 107.6 . . ?
C27 N18 Cu1 109.2(9) . . ?
C27 N18 H18A 109.8 . . ?
Cu1 N18 H18A 109.8 . . ?
C27 N18 H18B 109.8 . . ?
Cu1 N18 H18B 109.8 . . ?
H18A N18 H18B 108.3 . . ?
C32 N19 Cu1 110.6(8) . . ?
C32 N19 H19A 109.5 . . ?
Cu1 N19 H19A 109.5 . . ?
C32 N19 H19B 109.5 . . ?
Cu1 N19 H19B 109.5 . . ?
H19A N19 H19B 108.1 . . ?
C33 N20 Cu1 109.3(9) . . ?
C33 N20 H20A 109.8 . . ?
Cu1 N20 H20A 109.8 . . ?
C33 N20 H20B 109.8 . . ?
Cu1 N20 H20B 109.8 . . ?
H20A N20 H20B 108.3 . . ?
C57 N21 Cu2 110.6(10) . . ?
C57 N21 H21A 109.5 . . ?
Cu2 N21 H21A 109.5 . . ?
C57 N21 H21B 109.5 . . ?
Cu2 N21 H21B 109.5 . . ?
H21A N21 H21B 108.1 . . ?
C58 N22 Cu2 105.6(8) . . ?
C58 N22 H22A 110.6 . . ?
Cu2 N22 H22A 110.6 . . ?
C58 N22 H22B 110.6 . . ?
Cu2 N22 H22B 110.6 . . ?
H22A N22 H22B 108.8 . . ?
C64 N23 Cu2 104.1(8) . . ?
C64 N23 H23A 110.9 . . ?
Cu2 N23 H23A 110.9 . . ?
C64 N23 H23B 110.9 . . ?
Cu2 N23 H23B 110.9 . . ?
H23A N23 H23B 108.9 . . ?
C63 N24 Cu2 107.8(8) . . ?
C63 N24 H24A 110.2 . . ?
Cu2 N24 H24A 110.2 . . ?
C63 N24 H24B 110.2 . . ?
Cu2 N24 H24B 110.2 . . ?
H24A N24 H24B 108.5 . . ?
C69 N25 C70 121.1(16) . . ?
C69 N25 C71 119.5(14) . . ?
C70 N25 C71 118.4(16) . . ?
C73 N26 C74 118.6(18) . . ?
C73 N26 C72 116.6(17) . . ?
C74 N26 C72 124.4(18) . . ?
N1 C1 Fe1 172.5(10) . . ?
N2 C2 Fe1 173.0(14) . . ?
N3 C3 Fe1 173.7(11) . . ?
N4 C4 Fe2 176.8(11) . . ?
N5 C5 Fe2 176.0(12) . . ?
N6 C6 Fe2 178.1(10) . . ?
N7 C7 C8 120.6(11) . . ?
N7 C7 C19 108.6(9) . . ?
C8 C7 C19 130.7(10) . . ?
C7 C8 C9 121.2(11) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 116.5(10) . . ?
C8 C9 C38 121.5(8) . . ?
C10 C9 C38 122.0(7) . . ?
C11 C10 C9 121.0(10) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 N7 120.7(10) . . ?
C10 C11 C12 132.0(11) . . ?
N7 C11 C12 107.1(10) . . ?
N11 C12 N10 117.0(10) . . ?
N11 C12 C11 118.5(11) . . ?
N10 C12 C11 124.3(10) . . ?
N11 C13 C14 108.6(9) . . ?
N11 C13 C18 129.5(11) . . ?
C14 C13 C18 121.7(11) . . ?
N10 C14 C13 109.2(10) . . ?
N10 C14 C15 129.0(12) . . ?
C13 C14 C15 120.8(11) . . ?
C16 C15 C14 117.9(13) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 119.5(11) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 123.8(12) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C17 C18 C13 115.4(12) . . ?
C17 C18 H18 122.3 . . ?
C13 C18 H18 122.3 . . ?
N8 C19 N9 114.9(11) . . ?
N8 C19 C7 126.8(10) . . ?
N9 C19 C7 118.1(9) . . ?
C21 C20 C25 122.9(11) . . ?
C21 C20 N8 126.8(12) . . ?
C25 C20 N8 110.3(9) . . ?
C20 C21 C22 114.6(13) . . ?
C20 C21 H21 122.7 . . ?
C22 C21 H21 122.7 . . ?
C23 C22 C21 126.7(13) . . ?
C23 C22 H22 116.6 . . ?
C21 C22 H22 116.6 . . ?
C22 C23 C24 118.2(12) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 117.0(12) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
N9 C25 C20 108.8(9) . . ?
N9 C25 C24 130.9(11) . . ?
C20 C25 C24 120.3(11) . . ?
N17 C26 C27 104.7(11) . . ?
N17 C26 C31 118.3(15) . . ?
C27 C26 C31 114.9(12) . . ?
N17 C26 H26 106.0 . . ?
C27 C26 H26 106.0 . . ?
C31 C26 H26 106.0 . . ?
N18 C27 C26 109.7(11) . . ?
N18 C27 C28 119.3(15) . . ?
C26 C27 C28 111.3(13) . . ?
N18 C27 H27 105.1 . . ?
C26 C27 H27 105.1 . . ?
C28 C27 H27 105.1 . . ?
C29 C28 C27 112(2) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 116.0(19) . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 112.5(16) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C26 107.7(15) . . ?
C30 C31 H31A 110.2 . . ?
C26 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
C26 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 N19 106.4(10) . . ?
C33 C32 C37 113.2(11) . . ?
N19 C32 C37 119.1(11) . . ?
C33 C32 H32 105.7 . . ?
N19 C32 H32 105.7 . . ?
C37 C32 H32 105.7 . . ?
C32 C33 N20 108.0(11) . . ?
C32 C33 C34 112.4(11) . . ?
N20 C33 C34 110.4(11) . . ?
C32 C33 H33 108.7 . . ?
N20 C33 H33 108.7 . . ?
C34 C33 H33 108.7 . . ?
C35 C34 C33 104.5(14) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C34 C35 C36 115.6(15) . . ?
C34 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C37 C36 C35 113.8(14) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C32 116.1(14) . . ?
C36 C37 H37A 108.3 . . ?
C32 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C32 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C42 119.8(10) . . ?
C39 C38 C9 120.7(9) . . ?
C42 C38 C9 119.5(7) . . ?
C38 C39 C40 118.4(10) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
N12 C40 C39 121.7(9) . . ?
N12 C40 C43 113.6(9) . . ?
C39 C40 C43 124.6(10) . . ?
N12 C41 C42 121.9(11) . . ?
N12 C41 C50 111.2(10) . . ?
C42 C41 C50 126.9(10) . . ?
C41 C42 C38 116.6(9) . . ?
C41 C42 H42 121.7 . . ?
C38 C42 H42 121.7 . . ?
N15 C43 N16 115.5(9) . . ?
N15 C43 C40 132.9(10) . . ?
N16 C43 C40 111.5(9) . . ?
C49 C44 N16 134.3(13) . . ?
C49 C44 C45 120.8(10) . . ?
N16 C44 C45 104.9(10) . . ?
C46 C45 N15 129.5(11) . . ?
C46 C45 C44 119.4(10) . . ?
N15 C45 C44 110.3(10) . . ?
C47 C46 C45 116.9(11) . . ?
C47 C46 H46 121.6 . . ?
C45 C46 H46 121.6 . . ?
C46 C47 C48 123.3(12) . . ?
C46 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
C47 C48 C49 119.4(11) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 119.1(12) . . ?
C44 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
N13 C50 N14 117.5(10) . . ?
N13 C50 C41 129.4(10) . . ?
N14 C50 C41 113.0(9) . . ?
C56 C51 N14 134.0(11) . . ?
C56 C51 C52 121.5(12) . . ?
N14 C51 C52 104.4(11) . . ?
N13 C52 C51 109.0(12) . . ?
N13 C52 C53 133.1(12) . . ?
C51 C52 C53 117.9(12) . . ?
C54 C53 C52 120.1(13) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 118.6(13) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 124.2(13) . . ?
C56 C55 H55 117.9 . . ?
C54 C55 H55 117.9 . . ?
C51 C56 C55 117.4(12) . . ?
C51 C56 H56 121.3 . . ?
C55 C56 H56 121.3 . . ?
C58 C57 N21 106.4(12) . . ?
C58 C57 C59 111.0(15) . . ?
N21 C57 C59 116.6(14) . . ?
C58 C57 H57 107.5 . . ?
N21 C57 H57 107.5 . . ?
C59 C57 H57 107.5 . . ?
C62 C58 C57 113.5(14) . . ?
C62 C58 N22 111.9(12) . . ?
C57 C58 N22 111.9(12) . . ?
C62 C58 H58 106.3 . . ?
C57 C58 H58 106.3 . . ?
N22 C58 H58 106.3 . . ?
C60 C59 C57 114.2(16) . . ?
C60 C59 H59A 108.7 . . ?
C57 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C57 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 C61 112.4(17) . . ?
C59 C60 H60A 109.1 . . ?
C61 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
C61 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?
C62 C61 C60 112.4(19) . . ?
C62 C61 H61A 109.1 . . ?
C60 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C60 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C58 C62 C61 114.6(17) . . ?
C58 C62 H62A 108.6 . . ?
C61 C62 H62A 108.6 . . ?
C58 C62 H62B 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
N24 C63 C68 118.3(13) . . ?
N24 C63 C64 109.7(9) . . ?
C68 C63 C64 109.1(12) . . ?
N24 C63 H63 106.4 . . ?
C68 C63 H63 106.4 . . ?
C64 C63 H63 106.4 . . ?
N23 C64 C63 109.5(9) . . ?
N23 C64 C65 110.6(13) . . ?
C63 C64 C65 112.0(12) . . ?
N23 C64 H64 108.2 . . ?
C63 C64 H64 108.2 . . ?
C65 C64 H64 108.2 . . ?
C64 C65 C66 109.4(16) . . ?
C64 C65 H65A 109.8 . . ?
C66 C65 H65A 109.8 . . ?
C64 C65 H65B 109.8 . . ?
C66 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
C67 C66 C65 116.5(14) . . ?
C67 C66 H66A 108.2 . . ?
C65 C66 H66A 108.2 . . ?
C67 C66 H66B 108.2 . . ?
C65 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 C68 104.6(14) . . ?
C66 C67 H67A 110.8 . . ?
C68 C67 H67A 110.8 . . ?
C66 C67 H67B 110.8 . . ?
C68 C67 H67B 110.8 . . ?
H67A C67 H67B 108.9 . . ?
C67 C68 C63 119.0(18) . . ?
C67 C68 H68A 107.6 . . ?
C63 C68 H68A 107.6 . . ?
C67 C68 H68B 107.6 . . ?
C63 C68 H68B 107.6 . . ?
H68A C68 H68B 107.0 . . ?
N25 C69 O2 125.2(16) . . ?
N25 C69 H69 117.4 . . ?
O2 C69 H69 117.4 . . ?
N25 C70 H70A 109.5 . . ?
N25 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N25 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N25 C71 H71A 109.5 . . ?
N25 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N25 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N26 C72 H72A 109.5 . . ?
N26 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N26 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O1 C73 N26 126.0(18) . . ?
O1 C73 H73 117.0 . . ?
N26 C73 H73 117.0 . . ?
N26 C74 H74A 109.5 . . ?
N26 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N26 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.102
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 995715'
_audit_update_record             
;
2014-12-03 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H76 Cu2 Fe2 N24, 2(C3 H7 N O), 2(C H4 O),7(H2O)'
_chemical_formula_sum            'C76 H112 Cu2 Fe2 N26 O11'
_chemical_formula_weight         1804.70

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1
_chemical_absolute_configuration syn
_symmetry_space_group_name_Hall  'P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.2968(6)
_cell_length_b                   13.7993(8)
_cell_length_c                   17.7819(9)
_cell_angle_alpha                80.207(4)
_cell_angle_beta                 84.697(4)
_cell_angle_gamma                69.378(5)
_cell_volume                     2328.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1986
_cell_measurement_theta_min      2.579
_cell_measurement_theta_max      25.971

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17599
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             12125
_reflns_number_gt                9362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0925P)²+4.7261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         12125
_refine_ls_number_parameters     1062
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# start Validation Reply Form 

_vrf_PLAT306_4                   
; 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check 
RESPONSE: The electronic density around the solvent o atoms is somewhat weak, ma 
impossible to accurately define the position of the 
hydrogen atoms bonded to the O atoms. 
;

_vrf_PLAT420_4                   
; 
PROBLEM: D-H Without Acceptor       O8     -   H8     ...     Please Check 
RESPONSE: The electron density around these o atoms is not high enough to 
define hydrogen atoms of the solvent methanol molecules with the right position. 
For these H atoms, it is hard to find a suitable acceptor atom. 
;

# end Validation Reply Form 

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
Cu1 Cu 0.49555(12) 0.91451(9) -0.27660(8) 0.0273(4) Uani 1 1 d . . .
Cu2 Cu 0.85923(12) 0.93891(9) 0.30127(7) 0.0240(4) Uani 1 1 d . . .
Fe1 Fe -0.01820(12) 0.93002(9) -0.26370(8) 0.0139(4) Uani 1 1 d . . .
Fe2 Fe 0.36498(12) 0.93611(9) 0.28674(7) 0.0129(4) Uani 1 1 d . . .
O1 O 0.5745(10) 0.6628(8) 0.6156(6) 0.045(2) Uani 1 1 d . . .
O2 O 0.7627(10) 0.2026(7) 0.4153(6) 0.041(2) Uani 1 1 d . . .
O3 O 0.0789(11) 0.3678(7) 0.0261(6) 0.071(3) Uani 1 1 d . . .
H1O3 H 0.0404 0.4249 0.0440 0.086 Uiso 1 1 d R . .
H2O3 H 0.1229 0.3221 0.0618 0.086 Uiso 1 1 d R . .
O4 O 0.1914(18) 0.5263(9) 0.0219(6) 0.146(7) Uani 1 1 d . . .
H1O4 H 0.2751 0.5174 0.0300 0.175 Uiso 1 1 d R . .
H2O4 H 0.1707 0.5655 -0.0208 0.175 Uiso 1 1 d R . .
O5 O 0.3802(9) 0.5872(6) 0.0872(4) 0.050(2) Uani 1 1 d . . .
O6 O 0.0940(15) 0.2633(7) 0.9065(7) 0.121(5) Uani 1 1 d . . .
H1O6 H 0.0121 0.2749 0.8930 0.145 Uiso 1 1 d R . .
H2O6 H 0.1503 0.2281 0.8749 0.145 Uiso 1 1 d R . .
O7 O 0.3780(18) 0.122(3) 0.8980(14) 0.309(19) Uani 1 1 d . . .
O8 O 0.642(4) 0.968(3) 0.013(3) 0.282(15) Uani 1 1 d . . .
H8 H 0.6078 0.9539 -0.0216 0.338 Uiso 1 1 calc R . .
O9 O -0.0160(16) 0.7385(16) 0.1435(9) 0.156(8) Uani 1 1 d . . .
O10 O 0.852(2) 0.9278(16) 0.0600(12) 0.201(8) Uani 1 1 d . . .
O11 O 0.763(3) 0.613(3) 0.1794(16) 0.331(19) Uani 1 1 d . . .
H11 H 0.6894 0.6186 0.1618 0.397 Uiso 1 1 calc R . .
N1 N -0.3201(11) 0.9540(9) -0.2069(7) 0.035(3) Uani 1 1 d . . .
N2 N -0.1257(11) 0.9261(7) -0.4188(6) 0.025(2) Uani 1 1 d . . .
N3 N 0.2793(12) 0.8995(8) -0.3256(6) 0.027(2) Uani 1 1 d . . .
N4 N 0.0462(9) 0.9302(7) -0.1630(5) 0.015(2) Uani 1 1 d . . .
N5 N -0.0331(9) 1.2078(6) -0.2069(6) 0.017(2) Uani 1 1 d . . .
N6 N -0.0561(9) 1.0796(6) -0.2675(5) 0.015(2) Uani 1 1 d . . .
N7 N 0.1236(10) 0.6526(7) -0.1208(6) 0.021(2) Uani 1 1 d . . .
N8 N 0.0354(10) 0.7815(7) -0.2235(6) 0.020(2) Uani 1 1 d . . .
N9 N 0.0593(11) 0.9661(8) 0.3530(6) 0.030(3) Uani 1 1 d . . .
N10 N 0.4746(10) 0.9378(7) 0.4444(6) 0.026(3) Uani 1 1 d . . .
N11 N 0.6741(11) 0.9046(8) 0.2369(7) 0.034(3) Uani 1 1 d . . .
N12 N 0.3000(9) 0.9337(7) 0.1900(5) 0.014(2) Uani 1 1 d . . .
N13 N 0.3108(9) 1.0854(6) 0.2457(5) 0.0104(19) Uani 1 1 d . . .
N14 N 0.2256(11) 1.2096(7) 0.1454(6) 0.029(3) Uani 1 1 d . . .
N15 N 0.4043(9) 0.7857(7) 0.2923(5) 0.015(2) Uani 1 1 d . . .
N16 N 0.3830(11) 0.6566(7) 0.2336(6) 0.028(3) Uani 1 1 d . . .
N17 N 0.7225(10) 1.0847(7) 0.3068(6) 0.026(2) Uani 1 1 d . . .
H17A H 0.6360 1.0873 0.2992 0.031 Uiso 1 1 calc R . .
H17B H 0.7234 1.1026 0.3531 0.031 Uiso 1 1 calc R . .
N18 N 0.9131(10) 0.9986(7) 0.1966(6) 0.024(2) Uani 1 1 d . . .
H18A H 0.9974 1.0042 0.1974 0.029 Uiso 1 1 calc R . .
H18B H 0.9171 0.9558 0.1628 0.029 Uiso 1 1 calc R . .
N19 N 0.8040(10) 0.8725(7) 0.4058(5) 0.022(2) Uani 1 1 d . . .
H19A H 0.8411 0.8891 0.4436 0.026 Uiso 1 1 calc R . .
H19B H 0.7110 0.8950 0.4129 0.026 Uiso 1 1 calc R . .
N20 N 0.9982(11) 0.7938(7) 0.2938(6) 0.029(3) Uani 1 1 d . . .
H20A H 0.9704 0.7636 0.2603 0.035 Uiso 1 1 calc R . .
H20B H 1.0820 0.7976 0.2779 0.035 Uiso 1 1 calc R . .
N21 N 0.5386(10) 0.9806(7) -0.3803(7) 0.029(3) Uani 1 1 d . . .
H21A H 0.6264 0.9803 -0.3827 0.035 Uiso 1 1 calc R . .
H21B H 0.5311 0.9435 -0.4157 0.035 Uiso 1 1 calc R . .
N22 N 0.3698(10) 1.0606(7) -0.2653(6) 0.023(2) Uani 1 1 d . . .
H22A H 0.2811 1.0675 -0.2718 0.027 Uiso 1 1 calc R . .
H22B H 0.3759 1.0743 -0.2183 0.027 Uiso 1 1 calc R . .
N23 N 0.4380(11) 0.8481(8) -0.1743(7) 0.037(3) Uani 1 1 d . . .
H23A H 0.4675 0.8697 -0.1362 0.044 Uiso 1 1 calc R . .
H23B H 0.3449 0.8675 -0.1700 0.044 Uiso 1 1 calc R . .
N24 N 0.6418(10) 0.7722(7) -0.2766(7) 0.030(3) Uani 1 1 d . . .
H24A H 0.6237 0.7398 -0.3121 0.036 Uiso 1 1 calc R . .
H24B H 0.7255 0.7787 -0.2882 0.036 Uiso 1 1 calc R . .
N25 N 0.9832(12) 0.1803(9) 0.4510(7) 0.037(3) Uani 1 1 d . . .
N26 N 0.3658(11) 0.6852(8) 0.5730(7) 0.038(3) Uani 1 1 d . . .
C1 C -0.2105(13) 0.9469(9) -0.2259(7) 0.023(3) Uani 1 1 d . . .
C2 C -0.0826(13) 0.9272(8) -0.3642(8) 0.023(3) Uani 1 1 d . . .
C3 C 0.1694(14) 0.9115(9) -0.3061(7) 0.021(3) Uani 1 1 d . . .
C4 C 0.0965(14) 0.6106(8) -0.1802(8) 0.031(3) Uani 1 1 d . . .
C5 C 0.0459(12) 0.6882(8) -0.2443(7) 0.022(3) Uani 1 1 d . . .
C6 C 0.0104(12) 0.6612(9) -0.3095(7) 0.024(3) Uani 1 1 d . . .
H6 H -0.0271 0.7118 -0.3509 0.029 Uiso 1 1 calc R . .
C7 C 0.0324(12) 0.5582(8) -0.3106(7) 0.022(2) Uani 1 1 d . . .
H7 H 0.0093 0.5398 -0.3542 0.027 Uiso 1 1 calc R . .
C8 C 0.0865(12) 0.4798(9) -0.2513(7) 0.028(3) Uani 1 1 d . . .
H8A H 0.1016 0.4108 -0.2568 0.033 Uiso 1 1 calc R . .
C9 C 0.1191(12) 0.5014(9) -0.1837(8) 0.031(3) Uani 1 1 d . . .
H9 H 0.1536 0.4491 -0.1428 0.037 Uiso 1 1 calc R . .
C10 C 0.0953(10) 0.8392(8) -0.1162(6) 0.013(2) Uani 1 1 d . . .
C11 C 0.0836(12) 0.7534(8) -0.1523(7) 0.018(3) Uani 1 1 d . . .
C12 C 0.1407(11) 0.8373(8) -0.0448(6) 0.019(3) Uani 1 1 d . . .
H12 H 0.1646 0.7761 -0.0097 0.022 Uiso 1 1 calc R . .
C13 C 0.1499(10) 0.9290(7) -0.0266(6) 0.007(2) Uani 1 1 d . . .
C14 C 0.0979(10) 1.0229(8) -0.0749(6) 0.014(2) Uani 1 1 d . . .
H14 H 0.0946 1.0856 -0.0607 0.017 Uiso 1 1 calc R . .
C15 C 0.0488(11) 1.0206(8) -0.1481(7) 0.016(3) Uani 1 1 d . . .
C16 C -0.0066(12) 1.1053(9) -0.2057(7) 0.021(3) Uani 1 1 d . . .
C17 C -0.1018(11) 1.2561(8) -0.2754(7) 0.016(2) Uani 1 1 d . . .
C18 C -0.1200(11) 1.1740(9) -0.3117(7) 0.019(3) Uani 1 1 d . . .
C19 C -0.1924(11) 1.2009(9) -0.3805(7) 0.020(3) Uani 1 1 d . . .
H19 H -0.2026 1.1503 -0.4056 0.023 Uiso 1 1 calc R . .
C20 C -0.2471(12) 1.3064(9) -0.4083(7) 0.022(3) Uani 1 1 d . . .
H20 H -0.2934 1.3271 -0.4540 0.027 Uiso 1 1 calc R . .
C21 C -0.2343(13) 1.3863(9) -0.3681(8) 0.034(3) Uani 1 1 d . . .
H21 H -0.2766 1.4567 -0.3870 0.041 Uiso 1 1 calc R . .
C22 C -0.1631(13) 1.3596(8) -0.3052(7) 0.027(3) Uani 1 1 d . . .
H22 H -0.1545 1.4114 -0.2808 0.032 Uiso 1 1 calc R . .
C23 C 0.4123(10) 1.1335(7) -0.3230(6) 0.029(2) Uani 1 1 d . . .
H23 H 0.5001 1.1353 -0.3072 0.034 Uiso 1 1 calc R . .
C24 C 0.4414(10) 1.0896(7) -0.3964(5) 0.022(2) Uani 1 1 d . . .
H24 H 0.3541 1.0869 -0.4121 0.027 Uiso 1 1 calc R . .
C25 C 0.4913(14) 1.1576(10) -0.4592(8) 0.035(3) Uani 1 1 d . . .
H25A H 0.5008 1.1294 -0.5066 0.042 Uiso 1 1 calc R . .
H25B H 0.5821 1.1559 -0.4473 0.042 Uiso 1 1 calc R . .
C26 C 0.3902(14) 1.2734(9) -0.4702(7) 0.046(3) Uani 1 1 d . . .
H26A H 0.4314 1.3159 -0.5067 0.055 Uiso 1 1 calc R . .
H26B H 0.3041 1.2769 -0.4906 0.055 Uiso 1 1 calc R . .
C27 C 0.3588(14) 1.3174(8) -0.3934(7) 0.052(3) Uani 1 1 d . . .
H27A H 0.2880 1.3864 -0.4005 0.062 Uiso 1 1 calc R . .
H27B H 0.4420 1.3247 -0.3774 0.062 Uiso 1 1 calc R . .
C28 C 0.3082(13) 1.2452(9) -0.3297(8) 0.041(3) Uani 1 1 d . . .
H28A H 0.2987 1.2711 -0.2814 0.049 Uiso 1 1 calc R . .
H28B H 0.2181 1.2456 -0.3418 0.049 Uiso 1 1 calc R . .
C29 C 0.6427(11) 0.7105(7) -0.2015(6) 0.033(2) Uani 1 1 d . . .
H29 H 0.6949 0.7322 -0.1682 0.040 Uiso 1 1 calc R . .
C30 C 0.4995(12) 0.7339(8) -0.1690(7) 0.045(3) Uani 1 1 d . . .
H30 H 0.4477 0.7117 -0.2021 0.054 Uiso 1 1 calc R . .
C31 C 0.4874(18) 0.6793(13) -0.0895(11) 0.074(6) Uani 1 1 d . . .
H31A H 0.3905 0.6946 -0.0735 0.089 Uiso 1 1 calc R . .
H31B H 0.5323 0.7025 -0.0541 0.089 Uiso 1 1 calc R . .
C32 C 0.5634(15) 0.5533(11) -0.0912(9) 0.065(4) Uani 1 1 d . . .
H32A H 0.5627 0.5150 -0.0402 0.078 Uiso 1 1 calc R . .
H32B H 0.5146 0.5294 -0.1241 0.078 Uiso 1 1 calc R . .
C33 C 0.7144(14) 0.5343(10) -0.1216(8) 0.062(4) Uani 1 1 d . . .
H33A H 0.7625 0.5590 -0.0888 0.074 Uiso 1 1 calc R . .
H33B H 0.7629 0.4600 -0.1215 0.074 Uiso 1 1 calc R . .
C34 C 0.7136(13) 0.5918(9) -0.2016(8) 0.040(3) Uani 1 1 d . . .
H34A H 0.6642 0.5678 -0.2341 0.047 Uiso 1 1 calc R . .
H34B H 0.8082 0.5773 -0.2219 0.047 Uiso 1 1 calc R . .
C35 C 0.2026(12) 0.9305(9) 0.0473(7) 0.018(3) Uani 1 1 d . . .
C36 C 0.2003(11) 1.0257(8) 0.0708(6) 0.015(2) Uani 1 1 d . . .
H36 H 0.1637 1.0891 0.0390 0.018 Uiso 1 1 calc R . .
C37 C 0.2499(12) 0.8393(8) 0.1034(7) 0.019(3) Uani 1 1 d . . .
H37 H 0.2457 0.7761 0.0942 0.023 Uiso 1 1 calc R . .
C38 C 0.3002(11) 0.8436(8) 0.1691(7) 0.016(3) Uani 1 1 d . . .
C39 C 0.2519(12) 1.0238(8) 0.1400(7) 0.019(3) Uani 1 1 d . . .
C40 C 0.2554(12) 1.1111(8) 0.1733(6) 0.015(2) Uani 1 1 d . . .
C41 C 0.2535(11) 1.2580(8) 0.2013(7) 0.018(3) Uani 1 1 d . . .
C42 C 0.2426(13) 1.3592(9) 0.2019(8) 0.033(3) Uani 1 1 d . . .
H42 H 0.2115 1.4090 0.1592 0.039 Uiso 1 1 calc R . .
C43 C 0.2769(13) 1.3870(8) 0.2643(8) 0.032(3) Uani 1 1 d . . .
H43 H 0.2667 1.4567 0.2645 0.038 Uiso 1 1 calc R . .
C44 C 0.3287(14) 1.3119(9) 0.3304(8) 0.035(3) Uani 1 1 d . . .
H44 H 0.3525 1.3323 0.3729 0.042 Uiso 1 1 calc R . .
C45 C 0.3434(12) 1.2048(8) 0.3300(7) 0.023(3) Uani 1 1 d . . .
H45 H 0.3743 1.1539 0.3722 0.027 Uiso 1 1 calc R . .
C46 C 0.3097(11) 1.1813(7) 0.2644(6) 0.011(2) Uani 1 1 d . . .
C47 C 0.3612(10) 0.7571(7) 0.2318(6) 0.012(2) Uani 1 1 d . . .
C48 C 0.4522(12) 0.6153(8) 0.3006(7) 0.023(3) Uani 1 1 d . . .
C49 C 0.4653(11) 0.6902(8) 0.3380(6) 0.013(2) Uani 1 1 d . . .
C50 C 0.5334(12) 0.6656(9) 0.4049(7) 0.023(3) Uani 1 1 d . . .
H50 H 0.5427 0.7173 0.4291 0.028 Uiso 1 1 calc R . .
C51 C 0.5884(14) 0.5602(9) 0.4353(7) 0.029(3) Uani 1 1 d . . .
H51 H 0.6366 0.5415 0.4803 0.035 Uiso 1 1 calc R . .
C52 C 0.5734(12) 0.4826(8) 0.4007(6) 0.018(2) Uani 1 1 d . . .
H52 H 0.6095 0.4132 0.4235 0.022 Uiso 1 1 calc R . .
C53 C 0.5051(13) 0.5061(8) 0.3319(7) 0.025(3) Uani 1 1 d . . .
H53 H 0.4946 0.4545 0.3080 0.030 Uiso 1 1 calc R . .
C54 C 0.1748(11) 0.9567(8) 0.3315(6) 0.013(2) Uani 1 1 d . . .
C55 C 0.4294(11) 0.9374(8) 0.3835(6) 0.013(2) Uani 1 1 d . . .
C56 C 0.5561(14) 0.9161(8) 0.2513(7) 0.023(3) Uani 1 1 d . . .
C57 C 0.8596(10) 0.7574(7) 0.4047(5) 0.026(2) Uani 1 1 d . . .
H57 H 0.8040 0.7409 0.3702 0.031 Uiso 1 1 calc R . .
C58 C 1.0059(10) 0.7316(6) 0.3715(5) 0.027(2) Uani 1 1 d . . .
H58 H 1.0598 0.7540 0.4032 0.033 Uiso 1 1 calc R . .
C59 C 1.0773(13) 0.6131(9) 0.3695(8) 0.040(3) Uani 1 1 d . . .
H59A H 1.0322 0.5915 0.3332 0.048 Uiso 1 1 calc R . .
H59B H 1.1737 0.5990 0.3526 0.048 Uiso 1 1 calc R . .
C60 C 1.0706(13) 0.5509(8) 0.4470(7) 0.051(3) Uani 1 1 d . . .
H60A H 1.1104 0.4767 0.4435 0.061 Uiso 1 1 calc R . .
H60B H 1.1247 0.5667 0.4820 0.061 Uiso 1 1 calc R . .
C61 C 0.9233(13) 0.5765(10) 0.4769(8) 0.047(3) Uani 1 1 d . . .
H61A H 0.9214 0.5350 0.5266 0.056 Uiso 1 1 calc R . .
H61B H 0.8706 0.5578 0.4428 0.056 Uiso 1 1 calc R . .
C62 C 0.8560(14) 0.6905(10) 0.4841(7) 0.032(3) Uani 1 1 d . . .
H62A H 0.9051 0.7089 0.5203 0.038 Uiso 1 1 calc R . .
H62B H 0.7607 0.7043 0.5028 0.038 Uiso 1 1 calc R . .
C63 C 0.7646(12) 1.1574(8) 0.2467(7) 0.042(3) Uani 1 1 d . . .
H63 H 0.8460 1.1680 0.2634 0.050 Uiso 1 1 calc R . .
C64 C 0.8053(13) 1.1062(10) 0.1730(8) 0.050(3) Uani 1 1 d . . .
H64 H 0.7233 1.0968 0.1558 0.060 Uiso 1 1 calc R . .
C65 C 0.8517(15) 1.1804(12) 0.1110(9) 0.063(5) Uani 1 1 d . . .
H65A H 0.9344 1.1887 0.1269 0.075 Uiso 1 1 calc R . .
H65B H 0.8752 1.1499 0.0641 0.075 Uiso 1 1 calc R . .
C66 C 0.7411(17) 1.2851(11) 0.0963(10) 0.078(5) Uani 1 1 d . . .
H66A H 0.7755 1.3300 0.0579 0.094 Uiso 1 1 calc R . .
H66B H 0.6619 1.2772 0.0758 0.094 Uiso 1 1 calc R . .
C67 C 0.6952(17) 1.3360(10) 0.1651(10) 0.077(5) Uani 1 1 d . . .
H67A H 0.6175 1.4004 0.1532 0.092 Uiso 1 1 calc R . .
H67B H 0.7702 1.3538 0.1815 0.092 Uiso 1 1 calc R . .
C68 C 0.6508(18) 1.2623(12) 0.2312(12) 0.077(6) Uani 1 1 d . . .
H68A H 0.6290 1.2949 0.2772 0.092 Uiso 1 1 calc R . .
H68B H 0.5678 1.2524 0.2175 0.092 Uiso 1 1 calc R . .
C69 C 0.8778(12) 0.1493(9) 0.4457(7) 0.023(3) Uani 1 1 d . . .
H69 H 0.8891 0.0804 0.4666 0.027 Uiso 1 1 calc R . .
C70 C 0.9739(16) 0.2916(12) 0.4194(12) 0.070(6) Uani 1 1 d . . .
H70A H 0.8981 0.3228 0.3854 0.104 Uiso 1 1 calc R . .
H70B H 1.0590 0.2911 0.3921 0.104 Uiso 1 1 calc R . .
H70C H 0.9586 0.3315 0.4607 0.104 Uiso 1 1 calc R . .
C71 C 1.1013(13) 0.1149(10) 0.4897(9) 0.044(4) Uani 1 1 d . . .
H71A H 1.0900 0.0491 0.5100 0.065 Uiso 1 1 calc R . .
H71B H 1.1146 0.1471 0.5308 0.065 Uiso 1 1 calc R . .
H71C H 1.1808 0.1032 0.4551 0.065 Uiso 1 1 calc R . .
C72 C 0.4702(15) 0.7201(10) 0.5824(8) 0.037(3) Uani 1 1 d . . .
H72 H 0.4620 0.7890 0.5633 0.044 Uiso 1 1 calc R . .
C73 C 0.2461(17) 0.7531(13) 0.5261(10) 0.065(5) Uani 1 1 d . . .
H73A H 0.2496 0.8227 0.5145 0.097 Uiso 1 1 calc R . .
H73B H 0.1611 0.7549 0.5540 0.097 Uiso 1 1 calc R . .
H73C H 0.2503 0.7257 0.4794 0.097 Uiso 1 1 calc R . .
C74 C 0.3741(17) 0.5815(11) 0.6016(11) 0.068(6) Uani 1 1 d . . .
H74A H 0.3583 0.5491 0.5613 0.102 Uiso 1 1 calc R . .
H74B H 0.3051 0.5819 0.6418 0.102 Uiso 1 1 calc R . .
H74C H 0.4647 0.5427 0.6212 0.102 Uiso 1 1 calc R . .
C75 C 0.536(3) 1.070(3) 0.0418(13) 0.188(13) Uani 1 1 d . . .
H75A H 0.5026 1.0531 0.0927 0.282 Uiso 1 1 calc R . .
H75B H 0.4588 1.1002 0.0085 0.282 Uiso 1 1 calc R . .
H75C H 0.5815 1.1203 0.0415 0.282 Uiso 1 1 calc R . .
C78 C 0.855(2) 0.625(3) 0.1209(15) 0.26(2) Uani 1 1 d . . .
H78A H 0.8312 0.6067 0.0757 0.389 Uiso 1 1 calc R . .
H78B H 0.9472 0.5806 0.1347 0.389 Uiso 1 1 calc R . .
H78C H 0.8509 0.6968 0.1113 0.389 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N21 1.997(11) . ?
Cu1 N22 2.008(9) . ?
Cu1 N24 2.010(10) . ?
Cu1 N23 2.028(11) . ?
Cu1 N3 2.550(10) . ?
Cu2 N18 2.014(10) . ?
Cu2 N17 2.022(9) . ?
Cu2 N20 2.028(10) . ?
Cu2 N19 2.052(9) . ?
Cu2 N11 2.528(10) . ?
Fe1 N8 1.947(9) . ?
Fe1 N6 1.951(8) . ?
Fe1 C3 1.953(14) . ?
Fe1 N4 1.966(9) . ?
Fe1 C2 1.974(14) . ?
Fe1 C1 1.977(13) . ?
Fe2 C55 1.905(11) . ?
Fe2 N12 1.913(9) . ?
Fe2 C56 1.948(14) . ?
Fe2 N15 1.956(9) . ?
Fe2 N13 1.960(8) . ?
Fe2 C54 1.986(11) . ?
O1 C72 1.219(15) . ?
O2 C69 1.268(14) . ?
O3 H1O3 0.8499 . ?
O3 H2O3 0.8499 . ?
O4 H1O4 0.8500 . ?
O4 H2O4 0.8500 . ?
O6 H1O6 0.8501 . ?
O6 H2O6 0.8501 . ?
O8 C75 1.58(3) . ?
O8 H8 0.8200 . ?
O11 C78 1.37(3) . ?
O11 H11 0.8200 . ?
N1 C1 1.123(14) . ?
N2 C2 1.108(14) . ?
N3 C3 1.115(15) . ?
N4 C15 1.329(12) . ?
N4 C10 1.342(13) . ?
N5 C16 1.340(13) . ?
N5 C17 1.407(14) . ?
N6 C18 1.376(14) . ?
N6 C16 1.399(13) . ?
N7 C11 1.340(14) . ?
N7 C4 1.380(15) . ?
N8 C11 1.346(15) . ?
N8 C5 1.366(13) . ?
N9 C54 1.184(14) . ?
N10 C55 1.220(14) . ?
N11 C56 1.178(15) . ?
N12 C38 1.356(13) . ?
N12 C39 1.361(13) . ?
N13 C40 1.396(13) . ?
N13 C46 1.414(11) . ?
N14 C40 1.301(13) . ?
N14 C41 1.390(13) . ?
N15 C47 1.365(13) . ?
N15 C49 1.394(13) . ?
N16 C47 1.319(13) . ?
N16 C48 1.375(15) . ?
N17 C63 1.481(15) . ?
N17 H17A 0.9000 . ?
N17 H17B 0.9000 . ?
N18 C64 1.525(15) . ?
N18 H18A 0.9000 . ?
N18 H18B 0.9000 . ?
N19 C57 1.490(13) . ?
N19 H19A 0.9000 . ?
N19 H19B 0.9000 . ?
N20 C58 1.490(14) . ?
N20 H20A 0.9000 . ?
N20 H20B 0.9000 . ?
N21 C24 1.481(13) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N22 C23 1.460(13) . ?
N22 H22A 0.9000 . ?
N22 H22B 0.9000 . ?
N23 C30 1.467(14) . ?
N23 H23A 0.9000 . ?
N23 H23B 0.9000 . ?
N24 C29 1.455(15) . ?
N24 H24A 0.9000 . ?
N24 H24B 0.9000 . ?
N25 C69 1.315(15) . ?
N25 C71 1.393(17) . ?
N25 C70 1.515(18) . ?
N26 C72 1.357(16) . ?
N26 C74 1.410(17) . ?
N26 C73 1.484(17) . ?
C4 C5 1.420(16) . ?
C4 C9 1.453(14) . ?
C5 C6 1.392(16) . ?
C6 C7 1.362(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(18) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
C10 C12 1.387(15) . ?
C10 C11 1.483(14) . ?
C12 C13 1.394(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(13) . ?
C13 C35 1.475(8) . ?
C14 C15 1.447(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(15) . ?
C17 C22 1.374(15) . ?
C17 C18 1.469(14) . ?
C18 C19 1.418(16) . ?
C19 C20 1.382(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.459(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.322(17) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.493(13) . ?
C23 C28 1.528(14) . ?
C23 H23 0.9800 . ?
C24 C25 1.506(15) . ?
C24 H24 0.9800 . ?
C25 C26 1.561(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.551(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.555(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.478(15) . ?
C29 C34 1.541(14) . ?
C29 H29 0.9800 . ?
C30 C31 1.50(2) . ?
C30 H30 0.9800 . ?
C31 C32 1.64(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.544(17) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.505(18) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C37 1.431(15) . ?
C35 C36 1.437(14) . ?
C36 C39 1.378(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.338(15) . ?
C37 H37 0.9300 . ?
C38 C47 1.488(14) . ?
C39 C40 1.443(14) . ?
C41 C42 1.362(15) . ?
C41 C46 1.414(15) . ?
C42 C43 1.349(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.432(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.432(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(15) . ?
C45 H45 0.9300 . ?
C48 C49 1.370(15) . ?
C48 C53 1.439(14) . ?
C49 C50 1.368(15) . ?
C50 C51 1.391(16) . ?
C50 H50 0.9300 . ?
C51 C52 1.383(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.399(14) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C57 C58 1.508(13) . ?
C57 C62 1.554(15) . ?
C57 H57 0.9800 . ?
C58 C59 1.544(13) . ?
C58 H58 0.9800 . ?
C59 C60 1.504(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.499(17) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.502(17) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C68 1.508(18) . ?
C63 C64 1.548(17) . ?
C63 H63 0.9800 . ?
C64 C65 1.536(19) . ?
C64 H64 0.9800 . ?
C65 C66 1.490(18) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.47(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.56(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Cu1 N22 84.0(4) . . ?
N21 Cu1 N24 98.4(4) . . ?
N22 Cu1 N24 170.7(4) . . ?
N21 Cu1 N23 175.7(4) . . ?
N22 Cu1 N23 95.0(4) . . ?
N24 Cu1 N23 83.3(4) . . ?
N21 Cu1 N3 90.5(4) . . ?
N22 Cu1 N3 83.7(4) . . ?
N24 Cu1 N3 105.2(4) . . ?
N23 Cu1 N3 85.2(4) . . ?
N18 Cu2 N17 85.8(4) . . ?
N18 Cu2 N20 93.1(4) . . ?
N17 Cu2 N20 178.9(5) . . ?
N18 Cu2 N19 177.4(4) . . ?
N17 Cu2 N19 96.0(4) . . ?
N20 Cu2 N19 85.1(4) . . ?
N18 Cu2 N11 86.7(4) . . ?
N17 Cu2 N11 87.4(4) . . ?
N20 Cu2 N11 92.8(4) . . ?
N19 Cu2 N11 91.5(4) . . ?
N8 Fe1 N6 159.7(4) . . ?
N8 Fe1 C3 91.1(5) . . ?
N6 Fe1 C3 90.6(4) . . ?
N8 Fe1 N4 79.9(4) . . ?
N6 Fe1 N4 80.0(4) . . ?
C3 Fe1 N4 89.0(4) . . ?
N8 Fe1 C2 99.1(4) . . ?
N6 Fe1 C2 101.0(4) . . ?
C3 Fe1 C2 91.2(5) . . ?
N4 Fe1 C2 179.0(4) . . ?
N8 Fe1 C1 88.8(4) . . ?
N6 Fe1 C1 90.6(4) . . ?
C3 Fe1 C1 176.9(5) . . ?
N4 Fe1 C1 94.0(5) . . ?
C2 Fe1 C1 85.8(5) . . ?
C55 Fe2 N12 179.5(4) . . ?
C55 Fe2 C56 84.5(5) . . ?
N12 Fe2 C56 95.7(4) . . ?
C55 Fe2 N15 99.6(4) . . ?
N12 Fe2 N15 80.0(4) . . ?
C56 Fe2 N15 89.4(4) . . ?
C55 Fe2 N13 99.9(4) . . ?
N12 Fe2 N13 80.6(4) . . ?
C56 Fe2 N13 90.2(4) . . ?
N15 Fe2 N13 160.4(4) . . ?
C55 Fe2 C54 90.7(5) . . ?
N12 Fe2 C54 89.0(4) . . ?
C56 Fe2 C54 175.3(5) . . ?
N15 Fe2 C54 91.4(4) . . ?
N13 Fe2 C54 90.7(4) . . ?
H1O3 O3 H2O3 107.7 . . ?
H1O4 O4 H2O4 107.7 . . ?
H1O6 O6 H2O6 107.7 . . ?
C75 O8 H8 109.5 . . ?
C78 O11 H11 109.5 . . ?
C3 N3 Cu1 138.2(9) . . ?
C15 N4 C10 123.7(9) . . ?
C15 N4 Fe1 117.1(7) . . ?
C10 N4 Fe1 119.0(7) . . ?
C16 N5 C17 104.8(8) . . ?
C18 N6 C16 104.8(9) . . ?
C18 N6 Fe1 140.9(8) . . ?
C16 N6 Fe1 114.2(7) . . ?
C11 N7 C4 99.1(9) . . ?
C11 N8 C5 103.0(9) . . ?
C11 N8 Fe1 116.0(7) . . ?
C5 N8 Fe1 141.0(8) . . ?
C56 N11 Cu2 134.2(10) . . ?
C38 N12 C39 118.2(9) . . ?
C38 N12 Fe2 121.7(7) . . ?
C39 N12 Fe2 120.1(7) . . ?
C40 N13 C46 104.9(8) . . ?
C40 N13 Fe2 114.0(6) . . ?
C46 N13 Fe2 141.1(7) . . ?
C40 N14 C41 106.8(10) . . ?
C47 N15 C49 102.9(8) . . ?
C47 N15 Fe2 115.1(7) . . ?
C49 N15 Fe2 142.1(7) . . ?
C47 N16 C48 100.7(9) . . ?
C63 N17 Cu2 107.6(7) . . ?
C63 N17 H17A 110.2 . . ?
Cu2 N17 H17A 110.2 . . ?
C63 N17 H17B 110.2 . . ?
Cu2 N17 H17B 110.2 . . ?
H17A N17 H17B 108.5 . . ?
C64 N18 Cu2 108.9(8) . . ?
C64 N18 H18A 109.9 . . ?
Cu2 N18 H18A 109.9 . . ?
C64 N18 H18B 109.9 . . ?
Cu2 N18 H18B 109.9 . . ?
H18A N18 H18B 108.3 . . ?
C57 N19 Cu2 105.7(6) . . ?
C57 N19 H19A 110.6 . . ?
Cu2 N19 H19A 110.6 . . ?
C57 N19 H19B 110.6 . . ?
Cu2 N19 H19B 110.6 . . ?
H19A N19 H19B 108.7 . . ?
C58 N20 Cu2 107.2(7) . . ?
C58 N20 H20A 110.3 . . ?
Cu2 N20 H20A 110.3 . . ?
C58 N20 H20B 110.3 . . ?
Cu2 N20 H20B 110.3 . . ?
H20A N20 H20B 108.5 . . ?
C24 N21 Cu1 110.0(7) . . ?
C24 N21 H21A 109.7 . . ?
Cu1 N21 H21A 109.7 . . ?
C24 N21 H21B 109.7 . . ?
Cu1 N21 H21B 109.7 . . ?
H21A N21 H21B 108.2 . . ?
C23 N22 Cu1 108.3(7) . . ?
C23 N22 H22A 110.0 . . ?
Cu1 N22 H22A 110.0 . . ?
C23 N22 H22B 110.0 . . ?
Cu1 N22 H22B 110.0 . . ?
H22A N22 H22B 108.4 . . ?
C30 N23 Cu1 108.9(8) . . ?
C30 N23 H23A 109.9 . . ?
Cu1 N23 H23A 109.9 . . ?
C30 N23 H23B 109.9 . . ?
Cu1 N23 H23B 109.9 . . ?
H23A N23 H23B 108.3 . . ?
C29 N24 Cu1 109.3(7) . . ?
C29 N24 H24A 109.8 . . ?
Cu1 N24 H24A 109.8 . . ?
C29 N24 H24B 109.8 . . ?
Cu1 N24 H24B 109.8 . . ?
H24A N24 H24B 108.3 . . ?
C69 N25 C71 121.3(12) . . ?
C69 N25 C70 120.1(12) . . ?
C71 N25 C70 118.4(11) . . ?
C72 N26 C74 121.0(12) . . ?
C72 N26 C73 120.1(12) . . ?
C74 N26 C73 118.6(12) . . ?
N1 C1 Fe1 176.8(12) . . ?
N2 C2 Fe1 176.1(12) . . ?
N3 C3 Fe1 175.5(11) . . ?
N7 C4 C5 111.9(10) . . ?
N7 C4 C9 127.8(11) . . ?
C5 C4 C9 120.3(11) . . ?
N8 C5 C6 133.1(11) . . ?
N8 C5 C4 106.4(10) . . ?
C6 C5 C4 120.4(10) . . ?
C7 C6 C5 117.6(10) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C8 124.1(11) . . ?
C6 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 121.4(11) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C8 C9 C4 116.2(11) . . ?
C8 C9 H9 121.9 . . ?
C4 C9 H9 121.9 . . ?
N4 C10 C12 120.2(9) . . ?
N4 C10 C11 109.5(9) . . ?
C12 C10 C11 130.2(10) . . ?
N7 C11 N8 119.6(10) . . ?
N7 C11 C10 124.8(10) . . ?
N8 C11 C10 115.5(10) . . ?
C10 C12 C13 118.6(9) . . ?
C10 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 C35 118.3(7) . . ?
C12 C13 C35 120.9(7) . . ?
C13 C14 C15 118.0(9) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
N4 C15 C16 113.7(9) . . ?
N4 C15 C14 118.4(9) . . ?
C16 C15 C14 127.8(9) . . ?
N5 C16 N6 115.1(9) . . ?
N5 C16 C15 130.0(10) . . ?
N6 C16 C15 114.5(9) . . ?
C22 C17 N5 131.9(10) . . ?
C22 C17 C18 119.9(10) . . ?
N5 C17 C18 107.7(9) . . ?
N6 C18 C19 132.4(11) . . ?
N6 C18 C17 107.5(10) . . ?
C19 C18 C17 120.1(10) . . ?
C20 C19 C18 116.4(11) . . ?
C20 C19 H19 121.8 . . ?
C18 C19 H19 121.8 . . ?
C19 C20 C21 121.9(11) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 120.7(11) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 120.7(11) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N22 C23 C24 108.0(8) . . ?
N22 C23 C28 112.9(9) . . ?
C24 C23 C28 113.5(9) . . ?
N22 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C28 C23 H23 107.4 . . ?
N21 C24 C23 107.3(8) . . ?
N21 C24 C25 114.3(9) . . ?
C23 C24 C25 112.1(8) . . ?
N21 C24 H24 107.6 . . ?
C23 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 C26 112.3(11) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 110.8(9) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.8(9) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C23 C28 C27 109.9(10) . . ?
C23 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C23 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N24 C29 C30 110.0(9) . . ?
N24 C29 C34 113.5(9) . . ?
C30 C29 C34 110.4(9) . . ?
N24 C29 H29 107.6 . . ?
C30 C29 H29 107.6 . . ?
C34 C29 H29 107.6 . . ?
N23 C30 C29 106.8(9) . . ?
N23 C30 C31 112.3(12) . . ?
C29 C30 C31 115.1(11) . . ?
N23 C30 H30 107.5 . . ?
C29 C30 H30 107.5 . . ?
C31 C30 H30 107.5 . . ?
C30 C31 C32 107.2(14) . . ?
C30 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C31 108.0(11) . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C34 C33 C32 109.4(11) . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C29 110.1(11) . . ?
C33 C34 H34A 109.6 . . ?
C29 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C29 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
C37 C35 C36 114.8(10) . . ?
C37 C35 C13 122.9(8) . . ?
C36 C35 C13 122.1(7) . . ?
C39 C36 C35 120.4(9) . . ?
C39 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C35 120.9(9) . . ?
C38 C37 H37 119.6 . . ?
C35 C37 H37 119.6 . . ?
C37 C38 N12 123.5(9) . . ?
C37 C38 C47 128.8(9) . . ?
N12 C38 C47 107.7(9) . . ?
N12 C39 C36 121.8(9) . . ?
N12 C39 C40 110.0(10) . . ?
C36 C39 C40 128.0(9) . . ?
N14 C40 N13 113.4(9) . . ?
N14 C40 C39 131.2(10) . . ?
N13 C40 C39 115.2(9) . . ?
C42 C41 N14 131.4(11) . . ?
C42 C41 C46 119.6(10) . . ?
N14 C41 C46 108.9(9) . . ?
C43 C42 C41 120.0(12) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 121.6(10) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 119.0(11) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C46 C45 C44 116.5(11) . . ?
C46 C45 H45 121.7 . . ?
C44 C45 H45 121.7 . . ?
C45 C46 N13 130.8(10) . . ?
C45 C46 C41 123.0(9) . . ?
N13 C46 C41 106.0(9) . . ?
N16 C47 N15 117.3(9) . . ?
N16 C47 C38 127.2(9) . . ?
N15 C47 C38 115.4(9) . . ?
C49 C48 N16 113.0(10) . . ?
C49 C48 C53 121.1(10) . . ?
N16 C48 C53 125.9(11) . . ?
C50 C49 C48 122.4(10) . . ?
C50 C49 N15 131.5(10) . . ?
C48 C49 N15 106.0(9) . . ?
C49 C50 C51 117.5(11) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 H50 121.3 . . ?
C52 C51 C50 121.9(12) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 121.4(10) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C48 115.7(10) . . ?
C52 C53 H53 122.2 . . ?
C48 C53 H53 122.2 . . ?
N9 C54 Fe2 174.6(10) . . ?
N10 C55 Fe2 178.0(10) . . ?
N11 C56 Fe2 173.5(11) . . ?
N19 C57 C58 106.9(7) . . ?
N19 C57 C62 114.2(9) . . ?
C58 C57 C62 111.0(9) . . ?
N19 C57 H57 108.2 . . ?
C58 C57 H57 108.2 . . ?
C62 C57 H57 108.2 . . ?
N20 C58 C57 107.2(8) . . ?
N20 C58 C59 111.9(9) . . ?
C57 C58 C59 112.1(8) . . ?
N20 C58 H58 108.5 . . ?
C57 C58 H58 108.5 . . ?
C59 C58 H58 108.5 . . ?
C60 C59 C58 111.1(10) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C61 C60 C59 110.6(10) . . ?
C61 C60 H60A 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C60 C61 C62 112.0(9) . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C57 109.5(10) . . ?
C61 C62 H62A 109.8 . . ?
C57 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C57 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
N17 C63 C68 112.1(11) . . ?
N17 C63 C64 108.4(9) . . ?
C68 C63 C64 110.2(12) . . ?
N17 C63 H63 108.7 . . ?
C68 C63 H63 108.7 . . ?
C64 C63 H63 108.7 . . ?
N18 C64 C65 116.5(11) . . ?
N18 C64 C63 105.5(10) . . ?
C65 C64 C63 108.6(11) . . ?
N18 C64 H64 108.7 . . ?
C65 C64 H64 108.7 . . ?
C63 C64 H64 108.7 . . ?
C66 C65 C64 111.6(12) . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
C64 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 113.1(15) . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 C68 110.9(13) . . ?
C66 C67 H67A 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 108.0 . . ?
C63 C68 C67 111.2(14) . . ?
C63 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C63 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
O2 C69 N25 127.4(12) . . ?
O2 C69 H69 116.3 . . ?
N25 C69 H69 116.3 . . ?
N25 C70 H70A 109.5 . . ?
N25 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N25 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N25 C71 H71A 109.5 . . ?
N25 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N25 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O1 C72 N26 121.2(13) . . ?
O1 C72 H72 119.4 . . ?
N26 C72 H72 119.4 . . ?
N26 C73 H73A 109.5 . . ?
N26 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N26 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N26 C74 H74A 109.5 . . ?
N26 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N26 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O8 C75 H75A 109.5 . . ?
O8 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O8 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O11 C78 H78A 109.5 . . ?
O11 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O11 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.550 0.293 0.875 136 19 ' '
2 0.573 0.791 0.071 16 2 ' '
3 0.812 0.760 0.952 25 3 ' '
4 0.917 0.444 0.279 23 2 ' '

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.099


