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

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

data_1_at_100K
_database_code_depnum_ccdc_archive 'CCDC 1494652'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H194 Cl Co3 Fe2 N25 O17'
_chemical_formula_weight         2847.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   16.6410(11)
_cell_length_b                   18.9061(13)
_cell_length_c                   46.041(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14485.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20.13

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6028
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            154669
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         26.00
_reflns_number_total             28547
_reflns_number_gt                20854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1096P)²+24.7618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(18)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         28547
_refine_ls_number_parameters     1608
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2157
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.99150(5) 0.33535(5) 0.324347(19) 0.0253(2) Uani 1 1 d . . .
Co2 Co 0.97928(5) 0.31120(5) 0.473036(19) 0.0258(2) Uani 1 1 d . . .
Co3 Co 0.97088(5) 0.61397(4) 0.395548(19) 0.02304(19) Uani 1 1 d . . .
Fe1 Fe 0.79473(5) 0.39692(5) 0.39730(2) 0.0258(2) Uani 1 1 d . . .
Fe2 Fe 1.16554(5) 0.41612(5) 0.403142(19) 0.0199(2) Uani 1 1 d . . .
N1 N 1.0212(4) 0.2389(3) 0.33415(12) 0.0332(13) Uani 1 1 d . . .
N2 N 0.9130(4) 0.2875(3) 0.29988(13) 0.0341(14) Uani 1 1 d . . .
N3 N 1.0711(4) 0.3452(3) 0.29316(13) 0.0334(14) Uani 1 1 d . . .
N4 N 0.9584(3) 0.4274(3) 0.31032(12) 0.0300(13) Uani 1 1 d . . .
N5 N 1.0671(3) 0.3744(3) 0.35030(12) 0.0267(12) Uani 1 1 d . . .
N6 N 0.9148(3) 0.3354(3) 0.35414(12) 0.0271(12) Uani 1 1 d . . .
N7 N 0.9604(3) 0.2197(3) 0.45503(13) 0.0310(14) Uani 1 1 d . . .
N8 N 0.8986(4) 0.2770(3) 0.50012(13) 0.0345(14) Uani 1 1 d . . .
N9 N 1.0612(4) 0.2798(3) 0.50088(14) 0.0384(16) Uani 1 1 d . . .
N10 N 0.9988(3) 0.4028(3) 0.49125(11) 0.0253(12) Uani 1 1 d . . .
N11 N 1.0586(3) 0.3379(3) 0.44607(12) 0.0255(12) Uani 1 1 d . . .
N12 N 0.8988(3) 0.3446(3) 0.44755(12) 0.0257(12) Uani 1 1 d . . .
N13 N 0.9237(4) 0.6523(3) 0.43577(13) 0.0325(14) Uani 1 1 d . . .
N14 N 1.0603(4) 0.6933(3) 0.40898(13) 0.0322(14) Uani 1 1 d . . .
N15 N 0.9034(4) 0.6915(3) 0.37091(12) 0.0282(13) Uani 1 1 d . . .
N16 N 1.0207(3) 0.6091(3) 0.35191(12) 0.0267(12) Uani 1 1 d . . .
N17 N 0.8843(3) 0.5378(3) 0.39252(12) 0.0265(12) Uani 1 1 d . . .
N18 N 1.0530(3) 0.5426(3) 0.40966(12) 0.0246(12) Uani 1 1 d . . .
N19 N 0.7027(5) 0.4605(4) 0.34505(17) 0.057(2) Uani 1 1 d . . .
N20 N 0.6931(4) 0.2616(3) 0.39149(15) 0.0418(16) Uani 1 1 d . . .
N21 N 0.6824(4) 0.4655(3) 0.44184(15) 0.0393(16) Uani 1 1 d . . .
N22 N 1.2627(4) 0.2796(3) 0.39180(13) 0.0356(14) Uani 1 1 d . . .
N23 N 1.2587(4) 0.4673(3) 0.45770(14) 0.0396(16) Uani 1 1 d . . .
N24 N 1.2702(3) 0.5056(3) 0.36198(13) 0.0340(14) Uani 1 1 d . . .
C6AA C 1.0838(5) 0.2174(4) 0.34996(18) 0.044(2) Uani 1 1 d . . .
H6AA H 1.1184 0.2515 0.3585 0.053 Uiso 1 1 calc R . .
C8AA C 1.0993(6) 0.1459(5) 0.35412(19) 0.053(2) Uani 1 1 d . . .
H8AA H 1.1454 0.1313 0.3647 0.063 Uiso 1 1 calc R . .
C1AA C 1.0471(7) 0.0961(5) 0.3428(2) 0.063(3) Uani 1 1 d . . .
H1AA H 1.0546 0.0472 0.3467 0.075 Uiso 1 1 calc R . .
C3AA C 0.9846(7) 0.1187(4) 0.3258(2) 0.065(3) Uani 1 1 d . . .
H3AA H 0.9497 0.0855 0.3169 0.078 Uiso 1 1 calc R . .
C5 C 0.9729(5) 0.1897(4) 0.32198(18) 0.0411(18) Uani 1 1 d . . .
C2AA C 0.9120(5) 0.2206(4) 0.30404(17) 0.0388(19) Uani 1 1 d . . .
H2AA H 0.8716 0.1920 0.2954 0.047 Uiso 1 1 calc R . .
C7 C 0.8534(5) 0.3195(5) 0.27853(19) 0.047(2) Uani 1 1 d . . .
H7 H 0.8540 0.3721 0.2807 0.056 Uiso 1 1 calc R . .
C4AA C 0.8841(6) 0.3002(6) 0.2476(2) 0.068(3) Uani 1 1 d . . .
H4AA H 0.9371 0.3225 0.2442 0.082 Uiso 1 1 calc R . .
H4AB H 0.8909 0.2483 0.2461 0.082 Uiso 1 1 calc R . .
C5AA C 0.8270(6) 0.3244(7) 0.2251(2) 0.069(3) Uani 1 1 d . . .
H5AA H 0.8496 0.3164 0.2054 0.083 Uiso 1 1 calc R . .
H5AB H 0.8159 0.3756 0.2274 0.083 Uiso 1 1 calc R . .
C0AA C 0.7514(7) 0.2825(8) 0.2289(2) 0.090(4) Uani 1 1 d . . .
H0AA H 0.7091 0.3031 0.2164 0.108 Uiso 1 1 calc R . .
H0AB H 0.7611 0.2335 0.2222 0.108 Uiso 1 1 calc R . .
C11 C 0.7213(7) 0.2800(9) 0.2592(3) 0.0982(19) Uani 1 1 d . . .
C7AA C 0.6395(7) 0.2644(9) 0.2659(3) 0.0982(19) Uani 1 1 d . . .
H7AA H 0.6053 0.2519 0.2502 0.118 Uiso 1 1 calc R . .
C13 C 0.6070(7) 0.2660(9) 0.2926(2) 0.0982(19) Uani 1 1 d . . .
H13 H 0.5504 0.2642 0.2954 0.118 Uiso 1 1 calc R . .
C14 C 0.6608(7) 0.2705(8) 0.3169(3) 0.0982(19) Uani 1 1 d . . .
H14 H 0.6424 0.2619 0.3362 0.118 Uiso 1 1 calc R . .
C15 C 0.7375(7) 0.2872(9) 0.3118(3) 0.0982(19) Uani 1 1 d . . .
H15 H 0.7719 0.2953 0.3280 0.118 Uiso 1 1 calc R . .
C16 C 0.7701(7) 0.2934(9) 0.2834(3) 0.0982(19) Uani 1 1 d . . .
C17 C 0.8996(4) 0.4689(4) 0.32080(17) 0.0340(17) Uani 1 1 d . . .
H17 H 0.8750 0.4572 0.3388 0.041 Uiso 1 1 calc R . .
C18 C 0.8743(5) 0.5287(4) 0.30585(18) 0.045(2) Uani 1 1 d . . .
H18 H 0.8319 0.5570 0.3133 0.054 Uiso 1 1 calc R . .
C19 C 0.9114(6) 0.5465(5) 0.28005(18) 0.051(2) Uani 1 1 d . . .
H19 H 0.8935 0.5865 0.2693 0.061 Uiso 1 1 calc R . .
C20 C 0.9743(6) 0.5062(5) 0.26984(19) 0.056(2) Uani 1 1 d . . .
H20 H 1.0022 0.5191 0.2526 0.067 Uiso 1 1 calc R . .
C21 C 0.9961(4) 0.4459(4) 0.28539(15) 0.0313(16) Uani 1 1 d . . .
C22 C 1.0614(4) 0.4000(4) 0.27815(15) 0.0314(16) Uani 1 1 d . . .
H22 H 1.0965 0.4106 0.2625 0.038 Uiso 1 1 calc R . .
C23 C 1.1433(5) 0.2988(4) 0.2898(2) 0.047(2) Uani 1 1 d . . .
H23 H 1.1566 0.2804 0.3096 0.056 Uiso 1 1 calc R . .
C24 C 1.1234(6) 0.2338(6) 0.2708(3) 0.075(3) Uani 1 1 d . . .
H24A H 1.1601 0.1944 0.2758 0.089 Uiso 1 1 calc R . .
H24B H 1.0676 0.2182 0.2747 0.089 Uiso 1 1 calc R . .
C25 C 1.1321(7) 0.2519(6) 0.2399(2) 0.071(3) Uani 1 1 d . . .
H25A H 1.0933 0.2899 0.2351 0.086 Uiso 1 1 calc R . .
H25B H 1.1174 0.2099 0.2282 0.086 Uiso 1 1 calc R . .
C26 C 1.2158(6) 0.2761(6) 0.2307(2) 0.066(3) Uani 1 1 d . . .
H26A H 1.2128 0.2979 0.2112 0.079 Uiso 1 1 calc R . .
H26B H 1.2519 0.2346 0.2295 0.079 Uiso 1 1 calc R . .
C27 C 1.2508(5) 0.3298(5) 0.2523(2) 0.053(2) Uani 1 1 d . . .
C28 C 1.3186(6) 0.3663(6) 0.2457(2) 0.068(3) Uani 1 1 d . . .
H28 H 1.3440 0.3587 0.2275 0.082 Uiso 1 1 calc R . .
C29 C 1.3513(6) 0.4141(6) 0.2649(3) 0.073(3) Uani 1 1 d . . .
H29 H 1.3980 0.4401 0.2597 0.087 Uiso 1 1 calc R . .
C30 C 1.3172(5) 0.4241(5) 0.2910(2) 0.057(2) Uani 1 1 d . . .
H30 H 1.3403 0.4566 0.3043 0.068 Uiso 1 1 calc R . .
C31 C 1.2483(5) 0.3872(4) 0.29859(18) 0.0439(19) Uani 1 1 d . . .
H31 H 1.2240 0.3949 0.3170 0.053 Uiso 1 1 calc R . .
C32 C 1.2153(4) 0.3394(4) 0.27952(19) 0.0422(19) Uani 1 1 d . . .
C33 C 0.8712(5) 0.3077(5) 0.52413(18) 0.044(2) Uani 1 1 d . . .
H33 H 0.8931 0.3521 0.5297 0.053 Uiso 1 1 calc R . .
C34 C 0.8125(5) 0.2778(5) 0.54123(19) 0.049(2) Uani 1 1 d . . .
H34 H 0.7930 0.3018 0.5579 0.059 Uiso 1 1 calc R . .
C35 C 0.7829(5) 0.2129(5) 0.5338(2) 0.058(3) Uani 1 1 d . . .
H35 H 0.7424 0.1912 0.5453 0.069 Uiso 1 1 calc R . .
C36 C 0.8122(5) 0.1790(5) 0.5094(2) 0.055(3) Uani 1 1 d . . .
H36 H 0.7930 0.1336 0.5040 0.066 Uiso 1 1 calc R . .
C37 C 0.8699(4) 0.2130(4) 0.49341(17) 0.0375(19) Uani 1 1 d . . .
C38 C 0.9066(5) 0.1839(4) 0.46734(19) 0.0413(19) Uani 1 1 d . . .
H38 H 0.8905 0.1393 0.4599 0.050 Uiso 1 1 calc R . .
C39 C 0.9990(4) 0.1982(4) 0.42724(17) 0.0337(17) Uani 1 1 d . . .
H39 H 1.0034 0.2414 0.4148 0.040 Uiso 1 1 calc R . .
C40 C 1.0853(4) 0.1714(4) 0.43309(18) 0.0366(17) Uani 1 1 d . . .
H40A H 1.1176 0.1749 0.4151 0.044 Uiso 1 1 calc R . .
H40B H 1.1110 0.2013 0.4481 0.044 Uiso 1 1 calc R . .
C41 C 1.0833(5) 0.0945(4) 0.4434(2) 0.051(2) Uani 1 1 d . . .
H41A H 1.1384 0.0790 0.4483 0.061 Uiso 1 1 calc R . .
H41B H 1.0500 0.0910 0.4612 0.061 Uiso 1 1 calc R . .
C42 C 1.0502(6) 0.0481(4) 0.4209(2) 0.058(3) Uani 1 1 d . . .
H42A H 1.0409 0.0007 0.4294 0.070 Uiso 1 1 calc R . .
H42B H 1.0905 0.0429 0.4053 0.070 Uiso 1 1 calc R . .
C43 C 0.9729(6) 0.0742(4) 0.4079(2) 0.055(2) Uani 1 1 d . . .
C44 C 0.9227(6) 0.0298(5) 0.3928(3) 0.070(3) Uani 1 1 d . . .
H44 H 0.9373 -0.0185 0.3907 0.084 Uiso 1 1 calc R . .
C45 C 0.8516(7) 0.0529(5) 0.3805(3) 0.070(3) Uani 1 1 d . . .
H45 H 0.8170 0.0201 0.3711 0.084 Uiso 1 1 calc R . .
C46 C 0.8306(6) 0.1244(5) 0.3818(3) 0.065(3) Uani 1 1 d . . .
H46 H 0.7843 0.1416 0.3721 0.078 Uiso 1 1 calc R . .
C47 C 0.8783(5) 0.1686(4) 0.3976(2) 0.049(2) Uani 1 1 d . . .
H47 H 0.8628 0.2167 0.3996 0.059 Uiso 1 1 calc R . .
C48 C 0.9504(5) 0.1456(4) 0.41104(19) 0.0412(19) Uani 1 1 d . . .
C49 C 1.0858(5) 0.2128(5) 0.50503(18) 0.050(2) Uani 1 1 d . . .
H49 H 1.0617 0.1747 0.4948 0.060 Uiso 1 1 calc R . .
C50 C 1.1495(5) 0.2005(5) 0.52538(19) 0.049(2) Uani 1 1 d . . .
H50 H 1.1681 0.1536 0.5285 0.059 Uiso 1 1 calc R . .
C51 C 1.1846(6) 0.2560(6) 0.5406(2) 0.058(3) Uani 1 1 d . . .
H51 H 1.2275 0.2485 0.5538 0.069 Uiso 1 1 calc R . .
C52 C 1.1536(5) 0.3225(5) 0.53533(18) 0.052(2) Uani 1 1 d . . .
H52 H 1.1751 0.3616 0.5457 0.063 Uiso 1 1 calc R . .
C53 C 1.0937(5) 0.3343(4) 0.51595(16) 0.0374(18) Uani 1 1 d . . .
C54 C 1.0573(4) 0.4012(4) 0.50991(15) 0.0323(16) Uani 1 1 d . . .
H54 H 1.0752 0.4431 0.5193 0.039 Uiso 1 1 calc R . .
C55 C 0.9595(4) 0.4714(3) 0.48238(15) 0.0259(15) Uani 1 1 d . . .
H55 H 0.9601 0.4730 0.4607 0.031 Uiso 1 1 calc R . .
C56 C 0.8719(4) 0.4717(4) 0.49173(15) 0.0293(15) Uani 1 1 d . . .
H56A H 0.8417 0.5064 0.4798 0.035 Uiso 1 1 calc R . .
H56B H 0.8482 0.4244 0.4883 0.035 Uiso 1 1 calc R . .
C57 C 0.8639(5) 0.4908(4) 0.52351(17) 0.0387(18) Uani 1 1 d . . .
H57A H 0.8965 0.4579 0.5354 0.046 Uiso 1 1 calc R . .
H57B H 0.8071 0.4863 0.5296 0.046 Uiso 1 1 calc R . .
C58 C 0.8928(5) 0.5671(4) 0.52846(18) 0.0399(18) Uani 1 1 d . . .
H58A H 0.8535 0.6004 0.5198 0.048 Uiso 1 1 calc R . .
H58B H 0.8953 0.5767 0.5496 0.048 Uiso 1 1 calc R . .
C59 C 0.9748(4) 0.5799(4) 0.51510(16) 0.0356(16) Uani 1 1 d . . .
C60 C 1.0208(5) 0.6380(4) 0.52353(17) 0.0423(18) Uani 1 1 d . . .
H60 H 1.0005 0.6685 0.5382 0.051 Uiso 1 1 calc R . .
C61 C 1.0934(5) 0.6525(4) 0.51162(17) 0.0409(19) Uani 1 1 d . . .
H61 H 1.1230 0.6925 0.5180 0.049 Uiso 1 1 calc R . .
C62 C 1.1247(5) 0.6091(4) 0.49012(16) 0.0386(18) Uani 1 1 d . . .
H62 H 1.1752 0.6195 0.4815 0.046 Uiso 1 1 calc R . .
C63 C 1.0814(4) 0.5508(4) 0.48144(15) 0.0307(16) Uani 1 1 d . . .
H63 H 1.1036 0.5204 0.4671 0.037 Uiso 1 1 calc R . .
C64 C 1.0062(4) 0.5351(4) 0.49301(15) 0.0308(16) Uani 1 1 d . . .
C65 C 0.8514(4) 0.6391(4) 0.44586(17) 0.0356(17) Uani 1 1 d . . .
H65 H 0.8199 0.6029 0.4372 0.043 Uiso 1 1 calc R . .
C66 C 0.8203(6) 0.6773(5) 0.46892(18) 0.053(2) Uani 1 1 d . . .
H66 H 0.7675 0.6672 0.4755 0.063 Uiso 1 1 calc R . .
C67 C 0.8632(6) 0.7283(5) 0.4822(2) 0.054(2) Uani 1 1 d . . .
H67 H 0.8408 0.7556 0.4975 0.064 Uiso 1 1 calc R . .
C68 C 0.9431(6) 0.7400(4) 0.47244(17) 0.047(2) Uani 1 1 d . . .
H68 H 0.9770 0.7733 0.4818 0.056 Uiso 1 1 calc R . .
C69 C 0.9700(5) 0.7017(4) 0.44904(15) 0.0352(17) Uani 1 1 d . . .
C70 C 1.0475(5) 0.7154(4) 0.43549(16) 0.0354(17) Uani 1 1 d . . .
H70 H 1.0883 0.7400 0.4458 0.042 Uiso 1 1 calc R . .
C71 C 1.1359(5) 0.7076(4) 0.39344(18) 0.0409(19) Uani 1 1 d . . .
H71 H 1.1425 0.6688 0.3789 0.049 Uiso 1 1 calc R . .
C72 C 1.1247(6) 0.7763(5) 0.3760(2) 0.065(3) Uani 1 1 d . . .
H72A H 1.1598 0.7753 0.3587 0.078 Uiso 1 1 calc R . .
H72B H 1.0683 0.7798 0.3694 0.078 Uiso 1 1 calc R . .
C73 C 1.1445(7) 0.8383(5) 0.3938(3) 0.074(3) Uani 1 1 d . . .
H73A H 1.1104 0.8383 0.4115 0.089 Uiso 1 1 calc R . .
H73B H 1.1325 0.8818 0.3827 0.089 Uiso 1 1 calc R . .
C74 C 1.2307(7) 0.8388(5) 0.4026(3) 0.075(3) Uani 1 1 d . . .
H74A H 1.2396 0.8773 0.4168 0.091 Uiso 1 1 calc R . .
H74B H 1.2643 0.8487 0.3853 0.091 Uiso 1 1 calc R . .
C75 C 1.2566(6) 0.7695(5) 0.4159(2) 0.0617(15) Uani 1 1 d . . .
C76 C 1.3294(6) 0.7617(5) 0.4318(2) 0.0617(15) Uani 1 1 d . . .
H76 H 1.3614 0.8025 0.4350 0.074 Uiso 1 1 calc R . .
C77 C 1.3561(6) 0.6978(5) 0.4429(2) 0.0617(15) Uani 1 1 d . . .
H77 H 1.4060 0.6952 0.4529 0.074 Uiso 1 1 calc R . .
C78 C 1.3097(5) 0.6384(5) 0.4394(2) 0.049(2) Uani 1 1 d . . .
H78 H 1.3252 0.5945 0.4477 0.059 Uiso 1 1 calc R . .
C79 C 1.2384(5) 0.6445(4) 0.42310(17) 0.0416(19) Uani 1 1 d . . .
H79 H 1.2073 0.6032 0.4197 0.050 Uiso 1 1 calc R . .
C80 C 1.2119(5) 0.7079(4) 0.41195(16) 0.0403(19) Uani 1 1 d . . .
C81 C 1.0817(4) 0.5673(3) 0.34283(14) 0.0262(15) Uani 1 1 d . . .
H81 H 1.0985 0.5290 0.3548 0.031 Uiso 1 1 calc R . .
C82 C 1.1200(4) 0.5786(4) 0.31685(16) 0.0351(17) Uani 1 1 d . . .
H82 H 1.1629 0.5485 0.3111 0.042 Uiso 1 1 calc R . .
C83 C 1.0968(5) 0.6324(4) 0.29931(18) 0.046(2) Uani 1 1 d . . .
H83 H 1.1231 0.6406 0.2813 0.055 Uiso 1 1 calc R . .
C84 C 1.0343(5) 0.6749(4) 0.30812(15) 0.0400(19) Uani 1 1 d . . .
H84 H 1.0169 0.7130 0.2962 0.048 Uiso 1 1 calc R . .
C85 C 0.9968(4) 0.6616(4) 0.33466(15) 0.0306(15) Uani 1 1 d . . .
C86 C 0.9278(5) 0.7016(4) 0.34520(16) 0.0337(17) Uani 1 1 d . . .
H86 H 0.9016 0.7348 0.3330 0.040 Uiso 1 1 calc R . .
C87 C 0.8338(5) 0.7325(4) 0.38097(17) 0.044(2) Uani 1 1 d . . .
H87 H 0.8152 0.7106 0.3996 0.053 Uiso 1 1 calc R . .
C88 C 0.8634(6) 0.8102(5) 0.3884(2) 0.061(3) Uani 1 1 d . . .
H88A H 0.8979 0.8087 0.4059 0.073 Uiso 1 1 calc R . .
H88B H 0.8962 0.8284 0.3721 0.073 Uiso 1 1 calc R . .
C89 C 0.7950(6) 0.8592(5) 0.3937(2) 0.063(3) Uani 1 1 d . . .
H89A H 0.8150 0.9063 0.3996 0.076 Uiso 1 1 calc R . .
H89B H 0.7599 0.8406 0.4092 0.076 Uiso 1 1 calc R . .
C90 C 0.7487(6) 0.8644(4) 0.36506(19) 0.053(2) Uani 1 1 d . . .
H90A H 0.7001 0.8936 0.3682 0.063 Uiso 1 1 calc R . .
H90B H 0.7827 0.8889 0.3506 0.063 Uiso 1 1 calc R . .
C91 C 0.7241(5) 0.7943(5) 0.35309(17) 0.044(2) Uani 1 1 d . . .
C92 C 0.7624(5) 0.7326(4) 0.36025(16) 0.0357(17) Uani 1 1 d . . .
C93 C 0.7350(5) 0.6672(5) 0.3498(2) 0.052(2) Uani 1 1 d . . .
H93 H 0.7613 0.6246 0.3552 0.062 Uiso 1 1 calc R . .
C94 C 0.6683(7) 0.6653(7) 0.3311(2) 0.074(3) Uani 1 1 d . . .
H94 H 0.6499 0.6221 0.3230 0.089 Uiso 1 1 calc R . .
C95 C 0.6296(6) 0.7299(8) 0.3249(2) 0.081(4) Uani 1 1 d . . .
H95 H 0.5832 0.7295 0.3129 0.098 Uiso 1 1 calc R . .
C96 C 0.6556(6) 0.7911(6) 0.3352(2) 0.061(3) Uani 1 1 d . . .
H96 H 0.6276 0.8334 0.3305 0.073 Uiso 1 1 calc R . .
C97 C 0.8514(4) 0.4834(3) 0.39539(16) 0.0259(15) Uani 1 1 d . . .
C98 C 0.8696(4) 0.3577(3) 0.37137(15) 0.0253(15) Uani 1 1 d . . .
C99 C 0.8584(4) 0.3635(3) 0.42840(15) 0.0238(15) Uani 1 1 d . . .
C100 C 0.7313(4) 0.3123(4) 0.39444(17) 0.0339(17) Uani 1 1 d . . .
C101 C 0.7231(4) 0.4390(4) 0.42476(17) 0.0305(16) Uani 1 1 d . . .
C102 C 0.7347(4) 0.4353(4) 0.36482(18) 0.0396(19) Uani 1 1 d . . .
C103 C 1.0993(4) 0.3673(3) 0.42920(14) 0.0202(13) Uani 1 1 d . . .
C104 C 1.1026(4) 0.3899(3) 0.37107(15) 0.0231(14) Uani 1 1 d . . .
C105 C 1.0972(4) 0.4950(3) 0.40768(14) 0.0243(14) Uani 1 1 d . . .
C106 C 1.2296(4) 0.3328(4) 0.39657(15) 0.0283(15) Uani 1 1 d . . .
C107 C 1.2260(4) 0.4467(4) 0.43629(15) 0.0279(15) Uani 1 1 d . . .
C108 C 1.2339(4) 0.4719(4) 0.37768(15) 0.0257(15) Uani 1 1 d . . .
N25 N 1.4765(4) 0.4126(4) 0.39424(17) 0.057(2) Uani 1 1 d . . .
C109 C 1.4244(5) 0.3849(6) 0.3693(2) 0.064(3) Uani 1 1 d . . .
H10A H 1.3874 0.3486 0.3772 0.077 Uiso 1 1 calc R . .
H10B H 1.3910 0.4245 0.3620 0.077 Uiso 1 1 calc R . .
C110 C 1.4674(7) 0.3541(9) 0.3446(3) 0.105(5) Uani 1 1 d . . .
H11A H 1.4289 0.3414 0.3294 0.157 Uiso 1 1 calc R . .
H11B H 1.4961 0.3116 0.3510 0.157 Uiso 1 1 calc R . .
H11C H 1.5059 0.3886 0.3370 0.157 Uiso 1 1 calc R . .
C111 C 1.4202(5) 0.4374(5) 0.4172(2) 0.057(2) Uani 1 1 d . . .
H11D H 1.3844 0.3976 0.4225 0.068 Uiso 1 1 calc R . .
H11E H 1.3861 0.4752 0.4089 0.068 Uiso 1 1 calc R . .
C112 C 1.4585(6) 0.4653(7) 0.4447(3) 0.082(4) Uani 1 1 d . . .
H11F H 1.4901 0.5077 0.4402 0.124 Uiso 1 1 calc R . .
H11G H 1.4938 0.4290 0.4530 0.124 Uiso 1 1 calc R . .
H11H H 1.4164 0.4774 0.4588 0.124 Uiso 1 1 calc R . .
C113 C 1.5320(6) 0.4702(7) 0.3851(3) 0.090(4) Uani 1 1 d . . .
H11I H 1.5689 0.4514 0.3701 0.108 Uiso 1 1 calc R . .
H11J H 1.5649 0.4845 0.4020 0.108 Uiso 1 1 calc R . .
C114 C 1.4886(8) 0.5379(8) 0.3725(4) 0.131(7) Uani 1 1 d . . .
H11K H 1.4860 0.5346 0.3513 0.197 Uiso 1 1 calc R . .
H11L H 1.5188 0.5804 0.3780 0.197 Uiso 1 1 calc R . .
H11M H 1.4340 0.5409 0.3804 0.197 Uiso 1 1 calc R . .
C115 C 1.5309(5) 0.3547(6) 0.4059(2) 0.067(3) Uani 1 1 d . . .
H11N H 1.5675 0.3754 0.4206 0.080 Uiso 1 1 calc R . .
H11O H 1.5644 0.3364 0.3898 0.080 Uiso 1 1 calc R . .
C116 C 1.4852(7) 0.2928(6) 0.4197(3) 0.085(4) Uani 1 1 d . . .
H11P H 1.4470 0.2734 0.4056 0.127 Uiso 1 1 calc R . .
H11Q H 1.4559 0.3097 0.4369 0.127 Uiso 1 1 calc R . .
H11R H 1.5233 0.2560 0.4255 0.127 Uiso 1 1 calc R . .
Cl1 Cl 1.02436(16) 0.40806(11) 0.18664(5) 0.0547(5) Uani 1 1 d . . .
O1 O 0.9963(9) 0.4416(7) 0.2100(3) 0.176(6) Uani 1 1 d . . .
O0AA O 1.0173(9) 0.3410(4) 0.1865(2) 0.139(5) Uani 1 1 d . . .
O1AA O 1.0820(8) 0.4459(6) 0.1722(4) 0.194(8) Uani 1 1 d . . .
O4 O 0.9648(11) 0.4217(9) 0.1644(3) 0.210(7) Uani 1 1 d . . .
C26S C 1.2477(7) 0.5301(6) 0.2046(2) 0.077(2) Uani 1 1 d D A .
C27S C 1.1978(7) 0.5412(6) 0.2316(2) 0.077(2) Uani 1 1 d D . .
O13S O 1.2024(7) 0.6119(6) 0.2362(2) 0.077(2) Uani 0.640(13) 1 d PD A 1
O7S O 1.3320(5) 0.6078(5) 0.32649(17) 0.079(2) Uani 1 1 d . . .
H7S H 1.3145 0.5724 0.3360 0.095 Uiso 1 1 d R . .
C13S C 1.3172(9) 0.6663(8) 0.3421(3) 0.099(4) Uani 1 1 d . . .
H13A H 1.2972 0.6513 0.3614 0.118 Uiso 1 1 calc R . .
H13B H 1.2731 0.6924 0.3325 0.118 Uiso 1 1 calc R . .
C14S C 1.3872(11) 0.7181(15) 0.3470(5) 0.212(12) Uani 1 1 d . . .
H14A H 1.4164 0.7247 0.3287 0.319 Uiso 1 1 calc R . .
H14B H 1.4237 0.6989 0.3617 0.319 Uiso 1 1 calc R . .
H14C H 1.3660 0.7637 0.3536 0.319 Uiso 1 1 calc R . .
O9S O 1.3405(8) 0.6165(8) 0.2678(4) 0.189(5) Uani 1 1 d D . .
H9S H 1.3388 0.6134 0.2862 0.226 Uiso 1 1 d R . .
C17S C 1.4153(11) 0.6030(13) 0.2582(5) 0.189(5) Uani 1 1 d D . .
H17A H 1.4220 0.6247 0.2388 0.226 Uiso 1 1 calc R . .
H17B H 1.4218 0.5513 0.2560 0.226 Uiso 1 1 calc R . .
C18S C 1.4816(12) 0.6307(12) 0.2783(5) 0.189(5) Uani 1 1 d . . .
H18A H 1.5309 0.6381 0.2671 0.283 Uiso 1 1 calc R . .
H18B H 1.4918 0.5960 0.2937 0.283 Uiso 1 1 calc R . .
H18C H 1.4645 0.6755 0.2870 0.283 Uiso 1 1 calc R . .
O1S O 1.2708(12) 0.4704(6) 0.5185(2) 0.224(10) Uani 1 1 d . . .
H1S H 1.2707 0.4794 0.5004 0.269 Uiso 1 1 d R . .
C1S C 1.3768(17) 0.5556(13) 0.5258(8) 0.28(2) Uani 1 1 d . . .
H1SA H 1.4030 0.5273 0.5107 0.424 Uiso 1 1 calc R . .
H1SB H 1.4111 0.5572 0.5430 0.424 Uiso 1 1 calc R . .
H1SC H 1.3682 0.6038 0.5185 0.424 Uiso 1 1 calc R . .
C2S C 1.2958(12) 0.5223(8) 0.5336(3) 0.117(6) Uani 1 1 d . . .
H2SA H 1.2988 0.5065 0.5541 0.140 Uiso 1 1 calc R . .
H2SB H 1.2545 0.5599 0.5327 0.140 Uiso 1 1 calc R . .
C22S C 0.7155(15) 0.4741(14) 0.2775(4) 0.311(13) Uani 1 1 d D . .
H22A H 0.7327 0.4827 0.2575 0.467 Uiso 1 1 calc R . .
H22B H 0.7379 0.4291 0.2843 0.467 Uiso 1 1 calc R . .
H22C H 0.7345 0.5126 0.2900 0.467 Uiso 1 1 calc R . .
C21S C 0.6215(16) 0.4706(13) 0.2787(4) 0.311(13) Uani 1 1 d D . .
H21A H 0.5960 0.4909 0.2611 0.373 Uiso 1 1 calc R . .
H21B H 0.6013 0.4220 0.2821 0.373 Uiso 1 1 calc R . .
O11S O 0.6135(13) 0.5107(9) 0.3012(3) 0.311(13) Uani 1 1 d D . .
H11S H 0.6448 0.4949 0.3143 0.373 Uiso 1 1 d R . .
O3S O 0.6344(7) 0.6056(5) 0.4469(2) 0.123(4) Uani 1 1 d . . .
H3S H 0.6488 0.5625 0.4464 0.148 Uiso 1 1 d R . .
C5S C 0.6400(9) 0.6366(6) 0.4193(2) 0.082(4) Uani 1 1 d . . .
H5SA H 0.6122 0.6059 0.4050 0.098 Uiso 1 1 calc R . .
H5SB H 0.6973 0.6393 0.4136 0.098 Uiso 1 1 calc R . .
C6S C 0.6060(11) 0.7055(7) 0.4181(3) 0.125(6) Uani 1 1 d . . .
H6SA H 0.5790 0.7122 0.3994 0.188 Uiso 1 1 calc R . .
H6SB H 0.6487 0.7408 0.4203 0.188 Uiso 1 1 calc R . .
H6SC H 0.5670 0.7110 0.4339 0.188 Uiso 1 1 calc R . .
O2S O 0.5649(8) 0.6507(5) 0.4959(2) 0.135(4) Uani 1 1 d D . .
H2S H 0.5583 0.6341 0.4792 0.203 Uiso 1 1 calc R . .
C3S C 0.6593(8) 0.5796(9) 0.5224(4) 0.136(8) Uani 1 1 d D . .
H3SA H 0.6857 0.5586 0.5054 0.204 Uiso 1 1 calc R . .
H3SB H 0.6602 0.5460 0.5385 0.204 Uiso 1 1 calc R . .
H3SC H 0.6877 0.6229 0.5280 0.204 Uiso 1 1 calc R . .
C4S C 0.5755(13) 0.5969(9) 0.5151(4) 0.209(14) Uani 1 1 d D . .
H4SA H 0.5499 0.5539 0.5070 0.251 Uiso 1 1 calc R . .
H4SB H 0.5469 0.6089 0.5332 0.251 Uiso 1 1 calc R . .
O5S O 0.5974(6) 0.1455(5) 0.39086(18) 0.098(3) Uani 1 1 d D . .
H5S H 0.6274 0.1819 0.3906 0.118 Uiso 1 1 d R . .
C9S C 0.5579(11) 0.1395(11) 0.3634(4) 0.156(8) Uani 1 1 d D . .
H9SA H 0.5066 0.1133 0.3650 0.187 Uiso 1 1 calc R . .
H9SB H 0.5479 0.1864 0.3546 0.187 Uiso 1 1 calc R . .
C9AA C 0.6165(10) 0.1005(10) 0.3477(5) 0.151(7) Uani 1 1 d D . .
H9AA H 0.5940 0.0861 0.3289 0.227 Uiso 1 1 calc R . .
H9AB H 0.6318 0.0584 0.3588 0.227 Uiso 1 1 calc R . .
H9AC H 0.6640 0.1301 0.3445 0.227 Uiso 1 1 calc R . .
O6S O 1.2583(5) 0.1306(5) 0.3973(2) 0.110(3) Uani 1 1 d . . .
H6S H 1.2640 0.1750 0.3952 0.132 Uiso 1 1 d R . .
C0BA C 1.3227(10) 0.0960(8) 0.3909(5) 0.154(8) Uani 1 1 d . . .
H0BA H 1.3652 0.1070 0.4052 0.185 Uiso 1 1 calc R . .
H0BB H 1.3421 0.1108 0.3715 0.185 Uiso 1 1 calc R . .
C12S C 1.3067(12) 0.0184(7) 0.3908(5) 0.171(9) Uani 1 1 d . . .
H12A H 1.2874 0.0040 0.3716 0.256 Uiso 1 1 calc R . .
H12B H 1.2659 0.0073 0.4055 0.256 Uiso 1 1 calc R . .
H12C H 1.3564 -0.0071 0.3954 0.256 Uiso 1 1 calc R . .
O10S O 1.0332(14) 0.4493(12) 0.5705(3) 0.390(14) Uani 1 1 d DU . .
H10S H 1.0415 0.4120 0.5803 0.469 Uiso 1 1 d R . .
C19S C 1.0911(15) 0.4902(17) 0.5781(6) 0.390(14) Uani 1 1 d DU . .
O8S O 0.7552(14) 0.5592(15) 0.2380(5) 0.350(15) Uani 1 1 d D . .
C23S C 0.620(3) 0.6863(15) 0.2081(8) 0.434(19) Uani 1 1 d D . .
C16S C 0.7599(19) 0.5175(18) 0.1946(6) 0.350(15) Uani 1 1 d D . .
H16A H 0.7725 0.5443 0.1770 0.525 Uiso 1 1 calc R . .
H16B H 0.7024 0.5216 0.1988 0.525 Uiso 1 1 calc R . .
H16C H 0.7737 0.4676 0.1917 0.525 Uiso 1 1 calc R . .
O12S O 0.6201(17) 0.6210(11) 0.2072(6) 0.434(19) Uani 1 1 d D . .
C24S C 0.664(3) 0.7028(15) 0.1805(9) 0.434(19) Uani 1 1 d D . .
C15S C 0.8044(16) 0.545(2) 0.2179(7) 0.350(15) Uani 1 1 d D . .
C20S C 1.043(2) 0.5433(14) 0.5954(4) 0.390(14) Uani 1 1 d DU . .
C8S C 0.538(5) 0.442(2) 0.1803(6) 0.429(16) Uani 1 1 d D . .
C7S C 0.548(4) 0.3770(17) 0.1983(11) 0.429(16) Uani 1 1 d D . .
O4S O 0.525(3) 0.4853(17) 0.1993(7) 0.429(16) Uani 1 1 d D . .
O2AA O 1.1244(9) 0.5543(10) 0.2262(4) 0.057(6) Uani 0.360(13) 1 d PD A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 1.873(6) . ?
Co1 N5 1.885(6) . ?
Co1 N4 1.937(6) . ?
Co1 N1 1.942(6) . ?
Co1 N2 1.947(6) . ?
Co1 N3 1.962(6) . ?
Co2 N11 1.881(6) . ?
Co2 N12 1.889(6) . ?
Co2 N7 1.943(6) . ?
Co2 N8 1.943(6) . ?
Co2 N10 1.951(6) . ?
Co2 N9 1.963(6) . ?
Co3 N18 2.027(5) . ?
Co3 N17 2.042(6) . ?
Co3 N13 2.138(6) . ?
Co3 N15 2.167(5) . ?
Co3 N16 2.175(6) . ?
Co3 N14 2.201(6) . ?
Fe1 C98 1.878(8) . ?
Fe1 C97 1.889(7) . ?
Fe1 C99 1.890(7) . ?
Fe1 C101 1.910(8) . ?
Fe1 C100 1.921(8) . ?
Fe1 C102 1.939(8) . ?
Fe2 C103 1.873(7) . ?
Fe2 C104 1.877(7) . ?
Fe2 C105 1.888(7) . ?
Fe2 C107 1.918(7) . ?
Fe2 C106 1.925(7) . ?
Fe2 C108 1.944(7) . ?
N1 C6AA 1.335(10) . ?
N1 C5 1.350(9) . ?
N2 C2AA 1.279(10) . ?
N2 C7 1.522(10) . ?
N3 C22 1.255(9) . ?
N3 C23 1.496(10) . ?
N4 C17 1.344(9) . ?
N4 C21 1.354(9) . ?
N5 C104 1.162(8) . ?
N6 C98 1.172(9) . ?
N7 C38 1.258(9) . ?
N7 C39 1.489(9) . ?
N8 C33 1.330(10) . ?
N8 C37 1.337(10) . ?
N9 C49 1.344(10) . ?
N9 C53 1.356(11) . ?
N10 C54 1.299(8) . ?
N10 C55 1.508(8) . ?
N11 C103 1.171(8) . ?
N12 C99 1.164(8) . ?
N13 C65 1.314(9) . ?
N13 C69 1.355(9) . ?
N14 C70 1.307(9) . ?
N14 C71 1.473(10) . ?
N15 C86 1.266(9) . ?
N15 C87 1.470(9) . ?
N16 C85 1.332(8) . ?
N16 C81 1.353(9) . ?
N17 C97 1.173(8) . ?
N18 C105 1.165(8) . ?
N19 C102 1.157(10) . ?
N20 C100 1.157(9) . ?
N21 C101 1.153(9) . ?
N22 C106 1.168(9) . ?
N23 C107 1.191(9) . ?
N24 C108 1.137(8) . ?
C6AA C8AA 1.388(11) . ?
C8AA C1AA 1.384(13) . ?
C1AA C3AA 1.369(13) . ?
C3AA C5 1.367(11) . ?
C5 C2AA 1.433(11) . ?
C7 C16 1.488(14) . ?
C7 C4AA 1.558(13) . ?
C4AA C5AA 1.478(14) . ?
C5AA C0AA 1.498(15) . ?
C0AA C11 1.479(15) . ?
C11 C16 1.404(14) . ?
C11 C7AA 1.426(16) . ?
C7AA C13 1.346(15) . ?
C13 C14 1.436(15) . ?
C14 C15 1.335(15) . ?
C15 C16 1.423(16) . ?
C17 C18 1.389(11) . ?
C18 C19 1.380(12) . ?
C19 C20 1.379(13) . ?
C20 C21 1.393(11) . ?
C21 C22 1.431(10) . ?
C23 C32 1.499(11) . ?
C23 C24 1.544(13) . ?
C24 C25 1.472(15) . ?
C25 C26 1.525(14) . ?
C26 C27 1.536(13) . ?
C27 C28 1.356(13) . ?
C27 C32 1.399(12) . ?
C28 C29 1.377(14) . ?
C29 C30 1.339(14) . ?
C30 C31 1.387(12) . ?
C31 C32 1.375(12) . ?
C33 C34 1.376(11) . ?
C34 C35 1.366(14) . ?
C35 C36 1.380(14) . ?
C36 C37 1.371(11) . ?
C37 C38 1.455(11) . ?
C39 C48 1.483(11) . ?
C39 C40 1.547(10) . ?
C40 C41 1.529(10) . ?
C41 C42 1.464(13) . ?
C42 C43 1.503(12) . ?
C43 C44 1.374(13) . ?
C43 C48 1.407(11) . ?
C44 C45 1.381(14) . ?
C45 C46 1.397(13) . ?
C46 C47 1.363(12) . ?
C47 C48 1.420(11) . ?
C49 C50 1.434(12) . ?
C50 C51 1.388(14) . ?
C51 C52 1.381(13) . ?
C52 C53 1.356(11) . ?
C53 C54 1.430(11) . ?
C55 C64 1.515(10) . ?
C55 C56 1.520(9) . ?
C56 C57 1.513(10) . ?
C57 C58 1.537(11) . ?
C58 C59 1.517(10) . ?
C59 C60 1.394(11) . ?
C59 C64 1.423(10) . ?
C60 C61 1.355(11) . ?
C61 C62 1.387(11) . ?
C62 C63 1.375(11) . ?
C63 C64 1.393(10) . ?
C65 C66 1.384(11) . ?
C66 C67 1.347(13) . ?
C67 C68 1.422(13) . ?
C68 C69 1.373(11) . ?
C69 C70 1.456(11) . ?
C71 C80 1.525(11) . ?
C71 C72 1.536(12) . ?
C72 C73 1.468(14) . ?
C73 C74 1.490(15) . ?
C74 C75 1.510(14) . ?
C75 C80 1.393(11) . ?
C75 C76 1.423(14) . ?
C76 C77 1.385(14) . ?
C77 C78 1.372(12) . ?
C78 C79 1.410(12) . ?
C79 C80 1.376(12) . ?
C81 C82 1.371(10) . ?
C82 C83 1.356(11) . ?
C83 C84 1.375(11) . ?
C84 C85 1.395(10) . ?
C85 C86 1.458(10) . ?
C87 C92 1.523(11) . ?
C87 C88 1.586(13) . ?
C88 C89 1.487(12) . ?
C89 C90 1.529(13) . ?
C90 C91 1.493(13) . ?
C91 C92 1.370(10) . ?
C91 C96 1.406(12) . ?
C92 C93 1.405(12) . ?
C93 C94 1.404(14) . ?
C94 C95 1.410(17) . ?
C95 C96 1.325(16) . ?
N25 C111 1.489(11) . ?
N25 C113 1.489(12) . ?
N25 C115 1.518(11) . ?
N25 C109 1.533(12) . ?
C109 C110 1.464(15) . ?
C111 C112 1.513(14) . ?
C113 C114 1.580(16) . ?
C115 C116 1.534(15) . ?
Cl1 O0AA 1.272(8) . ?
Cl1 O1 1.334(9) . ?
Cl1 O1AA 1.369(10) . ?
Cl1 O4 1.450(13) . ?
C26S C27S 1.510(12) . ?
C27S O2AA 1.269(14) . ?
C27S O13S 1.355(12) . ?
O7S C13S 1.341(15) . ?
C13S C14S 1.54(2) . ?
O9S C17S 1.345(16) . ?
C17S C18S 1.53(3) . ?
O1S C2S 1.273(17) . ?
C1S C2S 1.53(3) . ?
C22S C21S 1.566(19) . ?
C21S O11S 1.292(16) . ?
O3S C5S 1.402(13) . ?
C5S C6S 1.422(17) . ?
O2S C4S 1.357(13) . ?
C3S C4S 1.470(17) . ?
O5S C9S 1.428(15) . ?
C9S C9AA 1.421(15) . ?
O6S C0BA 1.291(15) . ?
C0BA C12S 1.49(2) . ?
O10S C19S 1.28(2) . ?
C19S C20S 1.511(19) . ?
O8S C15S 1.26(2) . ?
C23S O12S 1.237(19) . ?
C23S C24S 1.49(2) . ?
C16S C15S 1.402(19) . ?
C8S O4S 1.21(2) . ?
C8S C7S 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Co1 N5 89.4(2) . . ?
N6 Co1 N4 92.9(3) . . ?
N5 Co1 N4 92.8(2) . . ?
N6 Co1 N1 90.2(2) . . ?
N5 Co1 N1 92.9(2) . . ?
N4 Co1 N1 173.5(2) . . ?
N6 Co1 N2 88.1(2) . . ?
N5 Co1 N2 174.8(3) . . ?
N4 Co1 N2 91.9(3) . . ?
N1 Co1 N2 82.5(3) . . ?
N6 Co1 N3 174.5(3) . . ?
N5 Co1 N3 88.7(2) . . ?
N4 Co1 N3 82.1(3) . . ?
N1 Co1 N3 95.0(3) . . ?
N2 Co1 N3 94.2(3) . . ?
N11 Co2 N12 89.9(2) . . ?
N11 Co2 N7 94.0(2) . . ?
N12 Co2 N7 85.3(2) . . ?
N11 Co2 N8 176.1(3) . . ?
N12 Co2 N8 91.2(2) . . ?
N7 Co2 N8 82.3(3) . . ?
N11 Co2 N10 85.9(2) . . ?
N12 Co2 N10 95.1(2) . . ?
N7 Co2 N10 179.6(3) . . ?
N8 Co2 N10 97.7(2) . . ?
N11 Co2 N9 91.4(2) . . ?
N12 Co2 N9 177.3(3) . . ?
N7 Co2 N9 97.0(3) . . ?
N8 Co2 N9 87.7(2) . . ?
N10 Co2 N9 82.7(3) . . ?
N18 Co3 N17 91.6(2) . . ?
N18 Co3 N13 101.3(2) . . ?
N17 Co3 N13 92.2(2) . . ?
N18 Co3 N15 165.3(2) . . ?
N17 Co3 N15 94.4(2) . . ?
N13 Co3 N15 92.0(2) . . ?
N18 Co3 N16 90.6(2) . . ?
N17 Co3 N16 100.1(2) . . ?
N13 Co3 N16 162.6(2) . . ?
N15 Co3 N16 75.1(2) . . ?
N18 Co3 N14 84.8(2) . . ?
N17 Co3 N14 167.6(2) . . ?
N13 Co3 N14 76.9(2) . . ?
N15 Co3 N14 92.1(2) . . ?
N16 Co3 N14 91.8(2) . . ?
C98 Fe1 C97 88.9(3) . . ?
C98 Fe1 C99 88.7(3) . . ?
C97 Fe1 C99 92.6(3) . . ?
C98 Fe1 C101 177.0(3) . . ?
C97 Fe1 C101 88.9(3) . . ?
C99 Fe1 C101 89.3(3) . . ?
C98 Fe1 C100 89.5(3) . . ?
C97 Fe1 C100 172.5(3) . . ?
C99 Fe1 C100 94.7(3) . . ?
C101 Fe1 C100 92.8(3) . . ?
C98 Fe1 C102 90.0(3) . . ?
C97 Fe1 C102 84.1(3) . . ?
C99 Fe1 C102 176.4(3) . . ?
C101 Fe1 C102 91.9(3) . . ?
C100 Fe1 C102 88.6(3) . . ?
C103 Fe2 C104 92.6(3) . . ?
C103 Fe2 C105 87.9(3) . . ?
C104 Fe2 C105 87.7(3) . . ?
C103 Fe2 C107 87.0(3) . . ?
C104 Fe2 C107 177.1(3) . . ?
C105 Fe2 C107 89.4(3) . . ?
C103 Fe2 C106 91.3(3) . . ?
C104 Fe2 C106 88.2(3) . . ?
C105 Fe2 C106 175.8(3) . . ?
C107 Fe2 C106 94.7(3) . . ?
C103 Fe2 C108 176.4(3) . . ?
C104 Fe2 C108 89.7(3) . . ?
C105 Fe2 C108 89.5(3) . . ?
C107 Fe2 C108 90.5(3) . . ?
C106 Fe2 C108 91.4(3) . . ?
C6AA N1 C5 118.7(7) . . ?
C6AA N1 Co1 127.7(5) . . ?
C5 N1 Co1 113.5(5) . . ?
C2AA N2 C7 118.7(6) . . ?
C2AA N2 Co1 112.4(5) . . ?
C7 N2 Co1 128.8(5) . . ?
C22 N3 C23 121.9(7) . . ?
C22 N3 Co1 113.3(5) . . ?
C23 N3 Co1 124.3(5) . . ?
C17 N4 C21 119.4(6) . . ?
C17 N4 Co1 127.7(5) . . ?
C21 N4 Co1 112.5(5) . . ?
C104 N5 Co1 163.7(5) . . ?
C98 N6 Co1 158.9(5) . . ?
C38 N7 C39 123.1(6) . . ?
C38 N7 Co2 113.7(5) . . ?
C39 N7 Co2 122.7(4) . . ?
C33 N8 C37 117.7(7) . . ?
C33 N8 Co2 128.6(6) . . ?
C37 N8 Co2 113.6(5) . . ?
C49 N9 C53 121.5(7) . . ?
C49 N9 Co2 126.1(7) . . ?
C53 N9 Co2 112.4(5) . . ?
C54 N10 C55 121.6(6) . . ?
C54 N10 Co2 112.8(5) . . ?
C55 N10 Co2 125.1(4) . . ?
C103 N11 Co2 166.1(5) . . ?
C99 N12 Co2 169.0(5) . . ?
C65 N13 C69 119.4(7) . . ?
C65 N13 Co3 125.3(5) . . ?
C69 N13 Co3 114.5(5) . . ?
C70 N14 C71 122.3(6) . . ?
C70 N14 Co3 111.7(5) . . ?
C71 N14 Co3 124.5(5) . . ?
C86 N15 C87 117.9(6) . . ?
C86 N15 Co3 115.2(5) . . ?
C87 N15 Co3 126.9(5) . . ?
C85 N16 C81 118.4(6) . . ?
C85 N16 Co3 113.9(4) . . ?
C81 N16 Co3 126.6(4) . . ?
C97 N17 Co3 160.2(5) . . ?
C105 N18 Co3 156.1(5) . . ?
N1 C6AA C8AA 121.1(8) . . ?
C1AA C8AA C6AA 119.6(8) . . ?
C3AA C1AA C8AA 118.6(8) . . ?
C5 C3AA C1AA 119.3(9) . . ?
N1 C5 C3AA 122.5(8) . . ?
N1 C5 C2AA 112.3(6) . . ?
C3AA C5 C2AA 125.1(8) . . ?
N2 C2AA C5 118.7(7) . . ?
C16 C7 N2 112.2(8) . . ?
C16 C7 C4AA 111.4(8) . . ?
N2 C7 C4AA 106.5(7) . . ?
C5AA C4AA C7 111.0(9) . . ?
C4AA C5AA C0AA 107.0(10) . . ?
C11 C0AA C5AA 114.4(9) . . ?
C16 C11 C7AA 114.6(11) . . ?
C16 C11 C0AA 123.1(10) . . ?
C7AA C11 C0AA 122.3(10) . . ?
C13 C7AA C11 125.4(11) . . ?
C7AA C13 C14 117.6(11) . . ?
C15 C14 C13 118.2(12) . . ?
C14 C15 C16 123.1(11) . . ?
C11 C16 C15 119.7(10) . . ?
C11 C16 C7 118.7(10) . . ?
C15 C16 C7 121.4(9) . . ?
N4 C17 C18 121.2(7) . . ?
C19 C18 C17 119.3(8) . . ?
C20 C19 C18 119.9(7) . . ?
C19 C20 C21 118.3(8) . . ?
N4 C21 C20 121.8(7) . . ?
N4 C21 C22 113.1(6) . . ?
C20 C21 C22 125.0(7) . . ?
N3 C22 C21 118.0(7) . . ?
N3 C23 C32 112.0(7) . . ?
N3 C23 C24 110.7(7) . . ?
C32 C23 C24 113.6(8) . . ?
C25 C24 C23 110.0(9) . . ?
C24 C25 C26 115.3(9) . . ?
C25 C26 C27 111.4(8) . . ?
C28 C27 C32 119.0(9) . . ?
C28 C27 C26 120.5(9) . . ?
C32 C27 C26 120.4(8) . . ?
C27 C28 C29 121.3(10) . . ?
C30 C29 C28 120.0(9) . . ?
C29 C30 C31 120.4(9) . . ?
C32 C31 C30 120.0(8) . . ?
C31 C32 C27 119.2(8) . . ?
C31 C32 C23 117.1(8) . . ?
C27 C32 C23 123.7(8) . . ?
N8 C33 C34 122.6(9) . . ?
C35 C34 C33 118.8(9) . . ?
C34 C35 C36 119.6(8) . . ?
C37 C36 C35 117.8(9) . . ?
N8 C37 C36 123.4(8) . . ?
N8 C37 C38 112.4(6) . . ?
C36 C37 C38 124.2(8) . . ?
N7 C38 C37 117.9(7) . . ?
C48 C39 N7 112.4(6) . . ?
C48 C39 C40 112.0(6) . . ?
N7 C39 C40 109.9(6) . . ?
C41 C40 C39 110.2(6) . . ?
C42 C41 C40 110.9(8) . . ?
C41 C42 C43 114.1(7) . . ?
C44 C43 C48 118.5(9) . . ?
C44 C43 C42 121.5(8) . . ?
C48 C43 C42 120.0(8) . . ?
C43 C44 C45 122.3(9) . . ?
C44 C45 C46 120.2(9) . . ?
C47 C46 C45 118.1(9) . . ?
C46 C47 C48 122.4(8) . . ?
C43 C48 C47 118.3(8) . . ?
C43 C48 C39 123.4(7) . . ?
C47 C48 C39 118.3(6) . . ?
N9 C49 C50 118.1(9) . . ?
C51 C50 C49 121.1(8) . . ?
C52 C51 C50 116.4(8) . . ?
C53 C52 C51 122.6(10) . . ?
N9 C53 C52 120.3(8) . . ?
N9 C53 C54 113.8(6) . . ?
C52 C53 C54 125.8(8) . . ?
N10 C54 C53 117.9(7) . . ?
N10 C55 C64 111.9(5) . . ?
N10 C55 C56 110.1(5) . . ?
C64 C55 C56 113.4(6) . . ?
C57 C56 C55 111.0(6) . . ?
C56 C57 C58 109.9(6) . . ?
C59 C58 C57 111.7(6) . . ?
C60 C59 C64 117.8(7) . . ?
C60 C59 C58 120.4(7) . . ?
C64 C59 C58 121.7(7) . . ?
C61 C60 C59 122.5(7) . . ?
C60 C61 C62 120.2(7) . . ?
C63 C62 C61 119.0(7) . . ?
C62 C63 C64 122.1(7) . . ?
C63 C64 C59 118.4(7) . . ?
C63 C64 C55 120.6(6) . . ?
C59 C64 C55 121.0(6) . . ?
N13 C65 C66 120.9(8) . . ?
C67 C66 C65 121.7(9) . . ?
C66 C67 C68 117.5(8) . . ?
C69 C68 C67 118.1(8) . . ?
N13 C69 C68 122.2(8) . . ?
N13 C69 C70 115.6(6) . . ?
C68 C69 C70 122.0(7) . . ?
N14 C70 C69 119.2(7) . . ?
N14 C71 C80 116.0(6) . . ?
N14 C71 C72 107.7(7) . . ?
C80 C71 C72 112.9(7) . . ?
C73 C72 C71 110.9(8) . . ?
C72 C73 C74 111.9(9) . . ?
C73 C74 C75 112.3(8) . . ?
C80 C75 C76 115.7(9) . . ?
C80 C75 C74 121.3(8) . . ?
C76 C75 C74 122.9(8) . . ?
C77 C76 C75 123.7(8) . . ?
C78 C77 C76 119.2(9) . . ?
C77 C78 C79 118.1(9) . . ?
C80 C79 C78 122.6(8) . . ?
C79 C80 C75 120.6(8) . . ?
C79 C80 C71 118.1(7) . . ?
C75 C80 C71 121.2(8) . . ?
N16 C81 C82 121.8(6) . . ?
C83 C82 C81 120.3(7) . . ?
C82 C83 C84 118.6(7) . . ?
C83 C84 C85 119.4(7) . . ?
N16 C85 C84 121.5(6) . . ?
N16 C85 C86 115.1(6) . . ?
C84 C85 C86 123.4(6) . . ?
N15 C86 C85 119.0(6) . . ?
N15 C87 C92 114.7(6) . . ?
N15 C87 C88 108.2(7) . . ?
C92 C87 C88 112.2(7) . . ?
C89 C88 C87 112.0(8) . . ?
C88 C89 C90 106.6(8) . . ?
C91 C90 C89 113.5(7) . . ?
C92 C91 C96 118.8(9) . . ?
C92 C91 C90 122.6(8) . . ?
C96 C91 C90 118.5(8) . . ?
C91 C92 C93 121.1(8) . . ?
C91 C92 C87 121.0(8) . . ?
C93 C92 C87 117.9(7) . . ?
C94 C93 C92 119.3(9) . . ?
C93 C94 C95 117.6(10) . . ?
C96 C95 C94 122.4(10) . . ?
C95 C96 C91 120.8(10) . . ?
N17 C97 Fe1 175.8(6) . . ?
N6 C98 Fe1 176.7(6) . . ?
N12 C99 Fe1 178.2(6) . . ?
N20 C100 Fe1 177.2(7) . . ?
N21 C101 Fe1 177.4(6) . . ?
N19 C102 Fe1 176.1(7) . . ?
N11 C103 Fe2 178.2(6) . . ?
N5 C104 Fe2 176.5(6) . . ?
N18 C105 Fe2 177.3(6) . . ?
N22 C106 Fe2 174.4(6) . . ?
N23 C107 Fe2 175.5(6) . . ?
N24 C108 Fe2 176.3(6) . . ?
C111 N25 C113 111.2(9) . . ?
C111 N25 C115 110.5(7) . . ?
C113 N25 C115 105.0(7) . . ?
C111 N25 C109 106.5(6) . . ?
C113 N25 C109 112.8(8) . . ?
C115 N25 C109 110.9(8) . . ?
C110 C109 N25 116.2(8) . . ?
N25 C111 C112 116.1(7) . . ?
N25 C113 C114 114.4(8) . . ?
N25 C115 C116 113.6(7) . . ?
O0AA Cl1 O1 116.5(8) . . ?
O0AA Cl1 O1AA 125.6(8) . . ?
O1 Cl1 O1AA 112.8(9) . . ?
O0AA Cl1 O4 96.3(9) . . ?
O1 Cl1 O4 104.3(10) . . ?
O1AA Cl1 O4 92.5(10) . . ?
O2AA C27S O13S 83.8(12) . . ?
O2AA C27S C26S 113.4(13) . . ?
O13S C27S C26S 103.6(9) . . ?
O7S C13S C14S 117.6(14) . . ?
O9S C17S C18S 114(2) . . ?
O1S C2S C1S 118(2) . . ?
O11S C21S C22S 96.1(13) . . ?
O3S C5S C6S 112.9(11) . . ?
O2S C4S C3S 116.0(16) . . ?
C9AA C9S O5S 100.2(15) . . ?
O6S C0BA C12S 110.5(16) . . ?
O10S C19S C20S 98.4(18) . . ?
O12S C23S C24S 100.6(19) . . ?
O8S C15S C16S 107(2) . . ?
O4S C8S C7S 100(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.105

_vrf_PLAT341_1_at_100K           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01542 Ang.    
RESPONSE: Arising from slightly weak diffraction data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_at_300K
_database_code_depnum_ccdc_archive 'CCDC 1494653'
_audit_update_record             
;
2016-07-22 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H194 Cl Co3 Fe2 N25 O17'
_chemical_formula_weight         2847.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   17.278(2)
_cell_length_b                   18.940(2)
_cell_length_c                   48.462(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15859(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6068
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      16.12

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6028
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84465
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_sigmaI/netI    0.1721
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             31152
_reflns_number_gt                10348
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0411P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(16)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         31152
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.1900
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.48852(6) 0.38313(4) 0.605236(17) 0.0742(3) Uani 1 1 d . . .
Co2 Co 0.49354(7) 0.69432(5) 0.531330(18) 0.0913(3) Uani 1 1 d . . .
Co1 Co 0.50200(6) 0.66716(4) 0.673596(16) 0.0695(3) Uani 1 1 d . . .
Fe2 Fe 0.68435(5) 0.57836(5) 0.597932(19) 0.0654(3) Uani 1 1 d . . .
Fe1 Fe 0.30451(5) 0.59409(5) 0.60245(2) 0.0681(3) Uani 1 1 d . . .
N15 N 0.4118(4) 0.3142(3) 0.62746(16) 0.088(2) Uani 1 1 d . . .
N14 N 0.5744(4) 0.3049(3) 0.59206(17) 0.094(2) Uani 1 1 d . . .
N18 N 0.5701(3) 0.4553(3) 0.59224(12) 0.0758(19) Uani 1 1 d . . .
N17 N 0.4045(4) 0.4614(3) 0.60681(13) 0.087(2) Uani 1 1 d . . .
N7 N 0.5196(5) 0.6046(4) 0.50811(13) 0.121(3) Uani 1 1 d . . .
N10 N 0.4724(4) 0.7921(3) 0.55273(17) 0.108(3) Uani 1 1 d . . .
N11 N 0.4089(4) 0.6507(4) 0.55350(17) 0.099(3) Uani 1 1 d . . .
N12 N 0.5779(4) 0.6631(3) 0.55767(12) 0.078(2) Uani 1 1 d . . .
N3 N 0.5789(4) 0.6540(4) 0.70904(12) 0.0870(18) Uani 1 1 d . . .
N2 N 0.4182(4) 0.7295(4) 0.69451(14) 0.097(2) Uani 1 1 d U . .
N1 N 0.5373(4) 0.7717(3) 0.66646(12) 0.0814(18) Uani 1 1 d . . .
N6 N 0.4226(4) 0.6600(3) 0.64254(14) 0.085(2) Uani 1 1 d . . .
N5 N 0.5856(3) 0.6276(3) 0.64762(11) 0.0697(18) Uani 1 1 d . . .
N24 N 0.7837(4) 0.4915(4) 0.63914(17) 0.133(3) Uani 1 1 d . . .
N23 N 0.7795(4) 0.5199(4) 0.54805(14) 0.122(3) Uani 1 1 d . . .
N22 N 0.7870(4) 0.7122(5) 0.60602(16) 0.138(3) Uani 1 1 d . . .
N21 N 0.2013(4) 0.5179(4) 0.56098(17) 0.125(3) Uani 1 1 d . . .
N20 N 0.2128(5) 0.7343(4) 0.6021(2) 0.141(3) Uani 1 1 d . . .
N19 N 0.2093(5) 0.5410(5) 0.6517(2) 0.161(4) Uani 1 1 d . . .
C5 C 0.4916(3) 0.3436(3) 0.66463(12) 0.084(2) Uani 1 1 d G . .
C4 C 0.5153(4) 0.3381(3) 0.69195(11) 0.127(3) Uani 1 1 d GU . .
H4 H 0.4908 0.3065 0.7038 0.153 Uiso 1 1 calc R . .
C3 C 0.5757(4) 0.3799(3) 0.70164(9) 0.127(3) Uani 1 1 d GU . .
H3 H 0.5915 0.3762 0.7199 0.153 Uiso 1 1 calc R . .
C2 C 0.6123(3) 0.4271(3) 0.68400(15) 0.105(3) Uani 1 1 d G . .
H2 H 0.6526 0.4551 0.6905 0.126 Uiso 1 1 calc R . .
C1 C 0.5886(3) 0.4327(3) 0.65667(13) 0.100(3) Uani 1 1 d G . .
H1 H 0.6131 0.4643 0.6449 0.120 Uiso 1 1 calc R . .
N16 N 0.5282(3) 0.3909(3) 0.64699(8) 0.0809(18) Uani 1 1 d G . .
C6 C 0.4240(6) 0.3089(5) 0.6535(2) 0.116(3) Uani 1 1 d . . .
H6 H 0.3905 0.2837 0.6648 0.139 Uiso 1 1 calc R . .
C7 C 0.3456(6) 0.2770(6) 0.6168(2) 0.1529(16) Uani 1 1 d . . .
H7 H 0.3297 0.2996 0.5996 0.184 Uiso 1 1 calc R . .
C8 C 0.3707(6) 0.2002(5) 0.6103(2) 0.1529(16) Uani 1 1 d . . .
H8A H 0.3896 0.1996 0.5915 0.184 Uiso 1 1 calc R . .
H8B H 0.4145 0.1894 0.6221 0.184 Uiso 1 1 calc R . .
C9 C 0.3174(6) 0.1444(5) 0.6130(2) 0.1529(16) Uani 1 1 d D . .
H9A H 0.2883 0.1409 0.5959 0.184 Uiso 1 1 calc R . .
H9B H 0.3463 0.1008 0.6151 0.184 Uiso 1 1 calc R . .
C10 C 0.2664(6) 0.1495(5) 0.6343(2) 0.1529(16) Uani 1 1 d D . .
H10A H 0.2208 0.1227 0.6292 0.184 Uiso 1 1 calc R . .
H10B H 0.2895 0.1261 0.6500 0.184 Uiso 1 1 calc R . .
C11 C 0.2425(5) 0.2133(3) 0.64268(15) 0.1529(16) Uani 1 1 d GDU . .
C16 C 0.2789(3) 0.2763(4) 0.63577(13) 0.1529(16) Uani 1 1 d GDU . .
C15 C 0.2500(4) 0.3400(3) 0.64562(14) 0.148(3) Uani 1 1 d GDU . .
H15 H 0.2744 0.3822 0.6410 0.177 Uiso 1 1 calc R . .
C14 C 0.1847(4) 0.3406(4) 0.66237(13) 0.149(4) Uani 1 1 d GDU . .
H14 H 0.1654 0.3833 0.6690 0.179 Uiso 1 1 calc R . .
C13 C 0.1483(3) 0.2776(5) 0.66928(11) 0.150(4) Uani 1 1 d GDU . .
H13 H 0.1047 0.2781 0.6805 0.180 Uiso 1 1 calc R . .
C12 C 0.1773(4) 0.2139(4) 0.65943(14) 0.169(4) Uani 1 1 d GDU . .
H12 H 0.1529 0.1718 0.6641 0.203 Uiso 1 1 calc R . .
C20 C 0.4755(5) 0.2677(3) 0.52831(14) 0.232(7) Uani 1 1 d GU . .
H20 H 0.5077 0.2344 0.5202 0.278 Uiso 1 1 calc R . .
C21 C 0.4977(3) 0.3005(3) 0.55274(13) 0.115(3) Uani 1 1 d GU . .
N13 N 0.4495(4) 0.3503(3) 0.56493(9) 0.0905(19) Uani 1 1 d GU . .
C17 C 0.3792(3) 0.3674(3) 0.55270(13) 0.113(3) Uani 1 1 d GU . .
H17 H 0.3470 0.4007 0.5609 0.136 Uiso 1 1 calc R . .
C18 C 0.3571(3) 0.3347(4) 0.52827(14) 0.155(4) Uani 1 1 d GU . .
H18 H 0.3100 0.3461 0.5201 0.185 Uiso 1 1 calc R . .
C19 C 0.4052(5) 0.2848(4) 0.51608(10) 0.194(5) Uani 1 1 d GU . .
H19 H 0.3904 0.2629 0.4997 0.233 Uiso 1 1 calc R . .
C22 C 0.5661(5) 0.2858(4) 0.56763(18) 0.097(3) Uani 1 1 d . . .
H22 H 0.6059 0.2613 0.5590 0.117 Uiso 1 1 calc R . .
C23 C 0.6448(5) 0.2864(4) 0.60850(17) 0.094(3) Uani 1 1 d . . .
H23 H 0.6562 0.3279 0.6199 0.112 Uiso 1 1 calc R . .
C24 C 0.6243(6) 0.2256(6) 0.6291(2) 0.154(4) Uani 1 1 d U . .
H24A H 0.6622 0.2243 0.6439 0.185 Uiso 1 1 calc R . .
H24B H 0.5739 0.2345 0.6372 0.185 Uiso 1 1 calc R . .
C25 C 0.6234(6) 0.1563(4) 0.6144(2) 0.146(3) Uani 1 1 d U . .
H25A H 0.5873 0.1581 0.5991 0.175 Uiso 1 1 calc R . .
H25B H 0.6071 0.1192 0.6269 0.175 Uiso 1 1 calc R . .
C26 C 0.7070(7) 0.1408(5) 0.6035(2) 0.200(5) Uani 1 1 d U . .
H26A H 0.7389 0.1248 0.6188 0.240 Uiso 1 1 calc R . .
H26B H 0.7046 0.1029 0.5901 0.240 Uiso 1 1 calc R . .
C27 C 0.7449(4) 0.2042(3) 0.59034(13) 0.139(3) Uani 1 1 d GDU . .
C28 C 0.8122(4) 0.1943(3) 0.57513(14) 0.173(2) Uani 1 1 d GDU . .
H28 H 0.8326 0.1491 0.5730 0.207 Uiso 1 1 calc R . .
C29 C 0.8491(3) 0.2517(4) 0.56308(12) 0.173(2) Uani 1 1 d GD . .
H29 H 0.8941 0.2451 0.5529 0.207 Uiso 1 1 calc R . .
C30 C 0.8186(4) 0.3192(3) 0.56624(13) 0.173(2) Uani 1 1 d GD . .
H30 H 0.8432 0.3576 0.5582 0.207 Uiso 1 1 calc R . .
C31 C 0.7513(4) 0.3291(3) 0.58146(14) 0.173(2) Uani 1 1 d GD . .
H31 H 0.7309 0.3742 0.5836 0.207 Uiso 1 1 calc R . .
C32 C 0.7144(3) 0.2716(4) 0.59350(12) 0.139(4) Uani 1 1 d GDU . .
C37 C 0.6102(4) 0.6777(4) 0.48511(15) 0.192(3) Uani 1 1 d GDU . .
C36 C 0.6641(4) 0.6947(4) 0.46489(13) 0.192(3) Uani 1 1 d GD . .
H36 H 0.6837 0.6596 0.4534 0.230 Uiso 1 1 calc R . .
C35 C 0.6887(3) 0.7641(5) 0.46180(11) 0.192(3) Uani 1 1 d GD . .
H35 H 0.7247 0.7755 0.4483 0.230 Uiso 1 1 calc R . .
C34 C 0.6593(4) 0.8165(4) 0.47894(15) 0.192(3) Uani 1 1 d GD . .
H34 H 0.6758 0.8630 0.4769 0.230 Uiso 1 1 calc R . .
C33 C 0.6054(4) 0.7995(4) 0.49916(12) 0.192(3) Uani 1 1 d GD . .
H33 H 0.5858 0.8346 0.5106 0.230 Uiso 1 1 calc R . .
N8 N 0.5808(3) 0.7301(5) 0.50225(10) 0.165(3) Uani 1 1 d GDU . .
C38 C 0.5759(6) 0.6096(5) 0.49091(18) 0.124(3) Uani 1 1 d . . .
H38 H 0.5946 0.5693 0.4822 0.149 Uiso 1 1 calc R . .
C39 C 0.4864(5) 0.5325(6) 0.51446(18) 0.1334(18) Uani 1 1 d U . .
H39 H 0.4831 0.5292 0.5346 0.160 Uiso 1 1 calc R . .
C40 C 0.4059(5) 0.5299(5) 0.50403(16) 0.1334(18) Uani 1 1 d . . .
H40A H 0.3796 0.5733 0.5090 0.160 Uiso 1 1 calc R . .
H40B H 0.3788 0.4912 0.5129 0.160 Uiso 1 1 calc R . .
C41 C 0.4016(5) 0.5198(5) 0.47152(15) 0.1334(18) Uani 1 1 d . . .
H41A H 0.4305 0.5565 0.4620 0.160 Uiso 1 1 calc R . .
H41B H 0.3485 0.5205 0.4651 0.160 Uiso 1 1 calc R . .
C42 C 0.4425(7) 0.4394(6) 0.4665(2) 0.205(6) Uani 1 1 d . . .
H42A H 0.4047 0.4033 0.4709 0.246 Uiso 1 1 calc R . .
H42B H 0.4556 0.4345 0.4471 0.246 Uiso 1 1 calc R . .
C47 C 0.6027(4) 0.4494(4) 0.51814(11) 0.125(3) Uani 1 1 d GDU . .
H47 H 0.6195 0.4760 0.5331 0.151 Uiso 1 1 calc R . .
C46 C 0.6458(4) 0.3919(4) 0.50920(15) 0.179(4) Uani 1 1 d GDU . .
H46 H 0.6915 0.3799 0.5182 0.215 Uiso 1 1 calc R . .
C45 C 0.6207(5) 0.3522(3) 0.48680(17) 0.201(5) Uani 1 1 d GDU . .
H45 H 0.6496 0.3137 0.4808 0.241 Uiso 1 1 calc R . .
C44 C 0.5524(5) 0.3701(4) 0.47333(13) 0.243(6) Uani 1 1 d GDU . .
H44 H 0.5356 0.3435 0.4583 0.292 Uiso 1 1 calc R . .
C43 C 0.5093(4) 0.4276(4) 0.48227(14) 0.162(4) Uani 1 1 d GDU . .
C48 C 0.5344(4) 0.4673(3) 0.50468(13) 0.110(3) Uani 1 1 d GDU . .
C53 C 0.3858(4) 0.8043(4) 0.51592(12) 0.128(4) Uani 1 1 d GU . .
C52 C 0.3299(4) 0.8434(3) 0.50204(16) 0.196(4) Uani 1 1 d GU . .
H52 H 0.3124 0.8858 0.5094 0.235 Uiso 1 1 calc R . .
C51 C 0.3003(3) 0.8191(4) 0.47712(15) 0.196(4) Uani 1 1 d G . .
H51 H 0.2629 0.8453 0.4678 0.235 Uiso 1 1 calc R . .
C50 C 0.3265(4) 0.7558(4) 0.46608(11) 0.164(4) Uani 1 1 d GU . .
H50 H 0.3067 0.7395 0.4494 0.197 Uiso 1 1 calc R . .
C49 C 0.3824(4) 0.7167(3) 0.47996(14) 0.154(4) Uani 1 1 d GU . .
H49 H 0.4000 0.6743 0.4726 0.185 Uiso 1 1 calc R . .
N9 N 0.4120(3) 0.7410(4) 0.50488(14) 0.104(2) Uani 1 1 d G . .
C54 C 0.4189(7) 0.8286(6) 0.5442(2) 0.152(5) Uani 1 1 d . . .
H54 H 0.3998 0.8674 0.5538 0.182 Uiso 1 1 calc R . .
C55 C 0.5037(6) 0.8118(4) 0.57956(19) 0.118(3) Uani 1 1 d U . .
H55 H 0.5052 0.7688 0.5908 0.141 Uiso 1 1 calc R . .
C56 C 0.5882(6) 0.8353(4) 0.57499(17) 0.125(3) Uani 1 1 d U . .
H56A H 0.6167 0.8322 0.5922 0.150 Uiso 1 1 calc R . .
H56B H 0.6129 0.8046 0.5616 0.150 Uiso 1 1 calc R . .
C57 C 0.5890(7) 0.9096(5) 0.5647(2) 0.172(4) Uani 1 1 d U . .
H57A H 0.5547 0.9141 0.5490 0.207 Uiso 1 1 calc R . .
H57B H 0.6409 0.9222 0.5589 0.207 Uiso 1 1 calc R . .
C58 C 0.5623(7) 0.9599(5) 0.5880(2) 0.201(5) Uani 1 1 d U . .
H58A H 0.5587 1.0078 0.5810 0.241 Uiso 1 1 calc R . .
H58B H 0.5993 0.9592 0.6030 0.241 Uiso 1 1 calc R . .
C63 C 0.3938(4) 0.8370(2) 0.60824(14) 0.129(3) Uani 1 1 d GDU . .
H63 H 0.3795 0.7902 0.6057 0.155 Uiso 1 1 calc R . .
C64 C 0.4584(4) 0.8639(3) 0.59473(12) 0.110(3) Uani 1 1 d GD . .
C59 C 0.4797(3) 0.9340(4) 0.59856(14) 0.132(3) Uani 1 1 d GDU . .
C60 C 0.4365(4) 0.9772(3) 0.61590(15) 0.180(3) Uani 1 1 d GDU . .
H60 H 0.4508 1.0241 0.6185 0.215 Uiso 1 1 calc R . .
C61 C 0.3720(4) 0.9503(3) 0.62941(12) 0.180(3) Uani 1 1 d GD . .
H61 H 0.3431 0.9792 0.6410 0.215 Uiso 1 1 calc R . .
C62 C 0.3506(4) 0.8802(4) 0.62558(13) 0.180(3) Uani 1 1 d GDU . .
H62 H 0.3074 0.8623 0.6346 0.215 Uiso 1 1 calc R . .
C65 C 0.6034(5) 0.7949(5) 0.65376(16) 0.096(2) Uani 1 1 d U . .
H65 H 0.6338 0.7616 0.6447 0.115 Uiso 1 1 calc R . .
C66 C 0.6287(6) 0.8658(6) 0.6535(2) 0.146(4) Uani 1 1 d U . .
H66 H 0.6772 0.8784 0.6468 0.175 Uiso 1 1 calc R . .
C67 C 0.5815(7) 0.9118(5) 0.6629(2) 0.146(4) Uani 1 1 d U . .
H67 H 0.5943 0.9593 0.6614 0.175 Uiso 1 1 calc R . .
C68 C 0.5031(7) 0.8916(5) 0.67689(18) 0.150(3) Uani 1 1 d U . .
H68 H 0.4695 0.9258 0.6837 0.181 Uiso 1 1 calc R . .
C69 C 0.4862(6) 0.8212(4) 0.67871(18) 0.089(3) Uani 1 1 d . . .
C70 C 0.4224(6) 0.7946(6) 0.69091(19) 0.108(3) Uani 1 1 d U . .
H70 H 0.3824 0.8241 0.6965 0.130 Uiso 1 1 calc R . .
C71 C 0.3518(8) 0.6992(7) 0.7083(2) 0.169(2) Uani 1 1 d . . .
H71 H 0.3436 0.6526 0.7000 0.202 Uiso 1 1 calc R . .
C72 C 0.3623(6) 0.6879(6) 0.7369(2) 0.169(2) Uani 1 1 d . . .
H72A H 0.3267 0.6509 0.7423 0.202 Uiso 1 1 calc R . .
H72B H 0.4142 0.6692 0.7393 0.202 Uiso 1 1 calc R . .
C73 C 0.3539(6) 0.7407(6) 0.75492(19) 0.169(2) Uani 1 1 d . . .
H73A H 0.3877 0.7795 0.7499 0.202 Uiso 1 1 calc R . .
H73B H 0.3682 0.7248 0.7732 0.202 Uiso 1 1 calc R . .
C74 C 0.2586(6) 0.7693(6) 0.75505(19) 0.169(2) Uani 1 1 d . . .
H74A H 0.2265 0.7359 0.7650 0.202 Uiso 1 1 calc R . .
H74B H 0.2549 0.8147 0.7642 0.202 Uiso 1 1 calc R . .
C79 C 0.2432(4) 0.7463(3) 0.67767(14) 0.159(4) Uani 1 1 d GDU . .
H79 H 0.2700 0.7243 0.6634 0.191 Uiso 1 1 calc R . .
C78 C 0.1753(4) 0.7830(4) 0.67211(14) 0.193(5) Uani 1 1 d GDU . .
H78 H 0.1567 0.7855 0.6541 0.232 Uiso 1 1 calc R . .
C77 C 0.1353(3) 0.8158(4) 0.69341(19) 0.189(5) Uani 1 1 d GDU . .
H77 H 0.0899 0.8404 0.6897 0.227 Uiso 1 1 calc R . .
C76 C 0.1632(4) 0.8120(4) 0.72028(16) 0.186(5) Uani 1 1 d GDU . .
H76 H 0.1364 0.8340 0.7345 0.223 Uiso 1 1 calc R . .
C75 C 0.2311(4) 0.7753(4) 0.72584(12) 0.141(3) Uani 1 1 d GDU . .
C80 C 0.2711(3) 0.7424(3) 0.70453(17) 0.127(3) Uani 1 1 d GDU . .
C82 C 0.3688(3) 0.4780(3) 0.70181(14) 0.143(4) Uani 1 1 d GDU . .
H82 H 0.3261 0.4513 0.6966 0.171 Uiso 1 1 calc R . .
C83 C 0.4032(4) 0.4669(3) 0.72736(12) 0.150(4) Uani 1 1 d GDU . .
H83 H 0.3836 0.4326 0.7392 0.180 Uiso 1 1 calc R . .
C84 C 0.4669(4) 0.5069(3) 0.73522(9) 0.133(3) Uani 1 1 d GDU . .
H84 H 0.4900 0.4994 0.7523 0.160 Uiso 1 1 calc R . .
C85 C 0.4962(3) 0.5581(3) 0.71752(12) 0.094(2) Uani 1 1 d GD . .
N4 N 0.4617(3) 0.5693(2) 0.69197(10) 0.0721(16) Uani 1 1 d GD . .
C81 C 0.3980(3) 0.5293(3) 0.68412(9) 0.083(2) Uani 1 1 d GD . .
H81 H 0.3750 0.5368 0.6670 0.099 Uiso 1 1 calc R . .
C86 C 0.5606(5) 0.5995(4) 0.72358(16) 0.092(3) Uani 1 1 d . . .
H86 H 0.5914 0.5874 0.7386 0.110 Uiso 1 1 calc R . .
C87 C 0.6464(4) 0.7032(4) 0.71543(16) 0.090(2) Uani 1 1 d U . .
H87 H 0.6573 0.7347 0.6999 0.108 Uiso 1 1 calc R . .
C88 C 0.7170(3) 0.6594(3) 0.72296(14) 0.101(2) Uani 1 1 d GDU . .
C89 C 0.7432(4) 0.6094(4) 0.70418(11) 0.129(3) Uani 1 1 d GDU . .
H89 H 0.7155 0.6009 0.6881 0.155 Uiso 1 1 calc R . .
C90 C 0.8108(4) 0.5720(3) 0.70949(15) 0.187(5) Uani 1 1 d GDU . .
H90 H 0.8283 0.5385 0.6969 0.225 Uiso 1 1 calc R . .
C91 C 0.8522(3) 0.5846(4) 0.73359(18) 0.210(6) Uani 1 1 d GDU . .
H91 H 0.8974 0.5595 0.7371 0.252 Uiso 1 1 calc R . .
C92 C 0.8260(4) 0.6346(4) 0.75237(13) 0.171(4) Uani 1 1 d GDU . .
H92 H 0.8537 0.6431 0.7685 0.205 Uiso 1 1 calc R . .
C93 C 0.7584(4) 0.6721(3) 0.74706(12) 0.120(3) Uani 1 1 d GDU . .
C94 C 0.7287(6) 0.7259(5) 0.76635(19) 0.132(3) Uani 1 1 d U . .
H94A H 0.7079 0.7002 0.7820 0.158 Uiso 1 1 calc R . .
H94B H 0.7736 0.7513 0.7731 0.158 Uiso 1 1 calc R . .
C95 C 0.6736(7) 0.7769(6) 0.7595(2) 0.189(5) Uani 1 1 d DU . .
H95A H 0.6477 0.7936 0.7761 0.227 Uiso 1 1 calc R . .
H95B H 0.6984 0.8169 0.7507 0.227 Uiso 1 1 calc R . .
C96 C 0.6208(6) 0.7464(5) 0.7419(2) 0.166(4) Uani 1 1 d DU . .
H96A H 0.5871 0.7839 0.7355 0.199 Uiso 1 1 calc R . .
H96B H 0.5891 0.7150 0.7529 0.199 Uiso 1 1 calc R . .
C105 C 0.6220(4) 0.6103(3) 0.62813(13) 0.056(2) Uani 1 1 d . . .
C104 C 0.6134(4) 0.5010(4) 0.59390(16) 0.067(2) Uani 1 1 d . . .
C103 C 0.6196(4) 0.6326(4) 0.57257(15) 0.067(2) Uani 1 1 d . . .
C107 C 0.7447(4) 0.5410(4) 0.56664(17) 0.081(2) Uani 1 1 d . . .
C106 C 0.7505(4) 0.6636(5) 0.60236(19) 0.094(3) Uani 1 1 d . . .
C108 C 0.7477(4) 0.5229(5) 0.62365(15) 0.082(3) Uani 1 1 d . . .
C99 C 0.3693(5) 0.6277(4) 0.57118(19) 0.079(3) Uani 1 1 d . . .
C97 C 0.3657(4) 0.5104(4) 0.60538(14) 0.067(2) Uani 1 1 d . . .
C98 C 0.3772(4) 0.6382(4) 0.62897(17) 0.073(2) Uani 1 1 d . . .
C101 C 0.2384(4) 0.5484(4) 0.57616(18) 0.085(3) Uani 1 1 d . . .
C100 C 0.2443(5) 0.6811(6) 0.60176(17) 0.098(3) Uani 1 1 d . . .
C102 C 0.2470(5) 0.5622(5) 0.63292(19) 0.097(3) Uani 1 1 d . . .
N25 N -0.0042(7) 0.5812(8) 0.6074(3) 0.308(3) Uani 1 1 d DU . .
C109 C 0.0517(7) 0.6393(9) 0.6015(3) 0.308(3) Uani 1 1 d DU . .
H10C H 0.0901 0.6226 0.5884 0.369 Uiso 1 1 calc R . .
H10D H 0.0783 0.6522 0.6183 0.369 Uiso 1 1 calc R . .
C113 C 0.0458(7) 0.5134(9) 0.6117(3) 0.308(3) Uani 1 1 d DU . .
H11A H 0.0736 0.5042 0.5947 0.369 Uiso 1 1 calc R . .
H11B H 0.0841 0.5234 0.6258 0.369 Uiso 1 1 calc R . .
C114 C 0.0041(8) 0.4481(10) 0.6196(3) 0.308(3) Uani 1 1 d DU . .
C115 C -0.0555(7) 0.6007(10) 0.6334(3) 0.308(3) Uani 1 1 d DU . .
H11C H -0.0848 0.6432 0.6294 0.369 Uiso 1 1 calc R . .
H11D H -0.0922 0.5629 0.6367 0.369 Uiso 1 1 calc R . .
C116 C -0.0096(7) 0.6126(10) 0.6590(3) 0.308(3) Uani 1 1 d DU . .
Cl1 Cl 0.4806(3) 0.11179(19) 0.68919(7) 0.2274(14) Uani 1 1 d D . .
O1 O 0.5090(6) 0.1352(4) 0.71231(13) 0.2274(14) Uani 1 1 d D . .
O2 O 0.4551(6) 0.0596(4) 0.70280(13) 0.2274(14) Uani 1 1 d D . .
O4 O 0.5223(6) 0.0970(4) 0.66491(13) 0.2274(14) Uani 1 1 d D . .
C111 C -0.0639(7) 0.5765(10) 0.5847(3) 0.308(3) Uani 1 1 d D . .
H11E H -0.0892 0.6220 0.5827 0.369 Uiso 1 1 calc R . .
H11F H -0.1030 0.5422 0.5898 0.369 Uiso 1 1 calc R . .
C110 C 0.0118(7) 0.7042(9) 0.5896(3) 0.308(3) Uani 1 1 d D . .
C112 C -0.0284(7) 0.5553(10) 0.5571(3) 0.308(3) Uani 1 1 d D . .
O85 O 0.5333(6) 0.1642(4) 0.68665(13) 0.2274(14) Uani 1 1 d 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
Co3 N18 2.063(7) . ?
Co3 N17 2.076(6) . ?
Co3 N16 2.142(4) . ?
Co3 N15 2.150(6) . ?
Co3 N13 2.158(4) . ?
Co3 N14 2.192(6) . ?
Co2 N11 1.994(7) . ?
Co2 N12 2.026(7) . ?
Co2 N7 2.087(8) . ?
Co2 N9 2.099(4) . ?
Co2 N10 2.154(8) . ?
Co2 N8 2.173(4) . ?
Co1 N6 2.041(6) . ?
Co1 N5 2.058(6) . ?
Co1 N1 2.101(6) . ?
Co1 N2 2.125(7) . ?
Co1 N4 2.171(4) . ?
Co1 N3 2.186(6) . ?
Fe2 C105 1.915(7) . ?
Fe2 C104 1.921(8) . ?
Fe2 C103 1.953(8) . ?
Fe2 C108 1.964(9) . ?
Fe2 C107 1.972(9) . ?
Fe2 C106 1.990(9) . ?
Fe1 C102 1.880(10) . ?
Fe1 C97 1.910(8) . ?
Fe1 C101 1.917(8) . ?
Fe1 C100 1.948(10) . ?
Fe1 C98 1.981(9) . ?
Fe1 C99 1.988(10) . ?
N15 C6 1.283(9) . ?
N15 C7 1.438(10) . ?
N14 C22 1.246(8) . ?
N14 C23 1.496(9) . ?
N18 C104 1.145(7) . ?
N17 C97 1.147(7) . ?
N7 C38 1.285(9) . ?
N7 C39 1.513(10) . ?
N10 C54 1.227(11) . ?
N10 C55 1.457(10) . ?
N11 C99 1.181(9) . ?
N12 C103 1.173(7) . ?
N3 C86 1.289(8) . ?
N3 C87 1.524(9) . ?
N2 C70 1.248(9) . ?
N2 C71 1.444(13) . ?
N1 C65 1.369(8) . ?
N1 C69 1.418(9) . ?
N6 C98 1.104(7) . ?
N5 C105 1.181(7) . ?
N24 C108 1.142(8) . ?
N23 C107 1.155(8) . ?
N22 C106 1.129(8) . ?
N21 C101 1.135(8) . ?
N20 C100 1.145(9) . ?
N19 C102 1.190(10) . ?
C5 C4 1.3900 . ?
C5 N16 1.3900 . ?
C5 C6 1.445(9) . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
C1 N16 1.3900 . ?
C7 C16 1.473(10) . ?
C7 C8 1.550(12) . ?
C8 C9 1.408(10) . ?
C9 C10 1.361(9) . ?
C10 C11 1.339(10) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 N13 1.3900 . ?
C21 C22 1.412(9) . ?
N13 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C23 C32 1.432(8) . ?
C23 C24 1.565(11) . ?
C24 C25 1.494(11) . ?
C25 C26 1.566(12) . ?
C26 C27 1.508(11) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C37 C36 1.3900 . ?
C37 N8 1.3900 . ?
C37 C38 1.447(11) . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C33 N8 1.3900 . ?
C39 C40 1.481(10) . ?
C39 C48 1.562(10) . ?
C40 C41 1.589(9) . ?
C41 C42 1.697(12) . ?
C42 C43 1.402(10) . ?
C47 C46 1.3900 . ?
C47 C48 1.3900 . ?
C46 C45 1.3900 . ?
C45 C44 1.3900 . ?
C44 C43 1.3900 . ?
C43 C48 1.3900 . ?
C53 C52 1.3900 . ?
C53 N9 1.3900 . ?
C53 C54 1.556(10) . ?
C52 C51 1.3900 . ?
C51 C50 1.3900 . ?
C50 C49 1.3900 . ?
C49 N9 1.3900 . ?
C55 C64 1.459(10) . ?
C55 C56 1.543(11) . ?
C56 C57 1.493(10) . ?
C57 C58 1.545(12) . ?
C58 C59 1.594(11) . ?
C63 C64 1.3900 . ?
C63 C62 1.3900 . ?
C64 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C65 C66 1.413(11) . ?
C66 C67 1.277(11) . ?
C67 C68 1.562(13) . ?
C68 C69 1.367(10) . ?
C69 C70 1.349(11) . ?
C71 C72 1.415(11) . ?
C71 C80 1.627(11) . ?
C72 C73 1.337(10) . ?
C73 C74 1.733(12) . ?
C74 C75 1.498(9) . ?
C79 C78 1.3900 . ?
C79 C80 1.3900 . ?
C78 C77 1.3900 . ?
C77 C76 1.3900 . ?
C76 C75 1.3900 . ?
C75 C80 1.3900 . ?
C82 C83 1.3900 . ?
C82 C81 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 N4 1.3900 . ?
C85 C86 1.392(8) . ?
N4 C81 1.3900 . ?
C87 C88 1.519(8) . ?
C87 C96 1.583(11) . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.475(10) . ?
C94 C95 1.397(11) . ?
C95 C96 1.379(10) . ?
N25 C109 1.493(12) . ?
N25 C111 1.512(12) . ?
N25 C113 1.562(13) . ?
N25 C115 1.584(13) . ?
C109 C110 1.521(14) . ?
C113 C114 1.484(14) . ?
C115 C116 1.488(13) . ?
Cl1 O2 1.267(6) . ?
Cl1 O1 1.301(7) . ?
Cl1 O85 1.353(8) . ?
Cl1 O4 1.407(8) . ?
O1 O85 1.423(8) . ?
O1 O2 1.769(10) . ?
O4 O85 1.663(9) . ?
C111 C112 1.526(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N18 Co3 N17 90.9(2) . . ?
N18 Co3 N16 91.4(3) . . ?
N17 Co3 N16 98.1(2) . . ?
N18 Co3 N15 167.7(3) . . ?
N17 Co3 N15 89.1(2) . . ?
N16 Co3 N15 76.5(3) . . ?
N18 Co3 N13 97.4(2) . . ?
N17 Co3 N13 91.2(3) . . ?
N16 Co3 N13 167.2(2) . . ?
N15 Co3 N13 94.9(3) . . ?
N18 Co3 N14 84.1(2) . . ?
N17 Co3 N14 165.2(3) . . ?
N16 Co3 N14 96.0(3) . . ?
N15 Co3 N14 98.8(2) . . ?
N13 Co3 N14 75.7(3) . . ?
N11 Co2 N12 93.9(2) . . ?
N11 Co2 N7 96.4(3) . . ?
N12 Co2 N7 87.0(3) . . ?
N11 Co2 N9 90.6(2) . . ?
N12 Co2 N9 172.0(3) . . ?
N7 Co2 N9 99.1(3) . . ?
N11 Co2 N10 88.4(3) . . ?
N12 Co2 N10 94.0(3) . . ?
N7 Co2 N10 175.0(3) . . ?
N9 Co2 N10 79.5(3) . . ?
N11 Co2 N8 171.1(3) . . ?
N12 Co2 N8 90.0(2) . . ?
N7 Co2 N8 75.8(3) . . ?
N9 Co2 N8 86.47(18) . . ?
N10 Co2 N8 99.3(3) . . ?
N6 Co1 N5 89.8(2) . . ?
N6 Co1 N1 97.8(2) . . ?
N5 Co1 N1 92.2(3) . . ?
N6 Co1 N2 86.0(3) . . ?
N5 Co1 N2 166.5(3) . . ?
N1 Co1 N2 75.7(3) . . ?
N6 Co1 N4 91.8(3) . . ?
N5 Co1 N4 99.48(19) . . ?
N1 Co1 N4 164.9(2) . . ?
N2 Co1 N4 93.4(3) . . ?
N6 Co1 N3 168.7(3) . . ?
N5 Co1 N3 90.7(2) . . ?
N1 Co1 N3 93.4(2) . . ?
N2 Co1 N3 95.9(2) . . ?
N4 Co1 N3 77.0(2) . . ?
C105 Fe2 C104 87.7(3) . . ?
C105 Fe2 C103 89.6(3) . . ?
C104 Fe2 C103 88.4(3) . . ?
C105 Fe2 C108 89.8(3) . . ?
C104 Fe2 C108 90.7(3) . . ?
C103 Fe2 C108 179.0(3) . . ?
C105 Fe2 C107 176.8(3) . . ?
C104 Fe2 C107 89.2(3) . . ?
C103 Fe2 C107 90.4(3) . . ?
C108 Fe2 C107 90.1(3) . . ?
C105 Fe2 C106 89.1(3) . . ?
C104 Fe2 C106 175.4(3) . . ?
C103 Fe2 C106 88.3(3) . . ?
C108 Fe2 C106 92.6(3) . . ?
C107 Fe2 C106 94.0(3) . . ?
C102 Fe1 C97 88.1(3) . . ?
C102 Fe1 C101 93.6(3) . . ?
C97 Fe1 C101 90.3(3) . . ?
C102 Fe1 C100 90.2(4) . . ?
C97 Fe1 C100 176.4(3) . . ?
C101 Fe1 C100 93.0(4) . . ?
C102 Fe1 C98 87.8(3) . . ?
C97 Fe1 C98 87.2(3) . . ?
C101 Fe1 C98 177.1(3) . . ?
C100 Fe1 C98 89.6(3) . . ?
C102 Fe1 C99 177.6(3) . . ?
C97 Fe1 C99 90.6(3) . . ?
C101 Fe1 C99 88.4(3) . . ?
C100 Fe1 C99 91.0(3) . . ?
C98 Fe1 C99 90.2(3) . . ?
C6 N15 C7 116.4(8) . . ?
C6 N15 Co3 116.0(7) . . ?
C7 N15 Co3 127.5(6) . . ?
C22 N14 C23 122.1(7) . . ?
C22 N14 Co3 113.2(6) . . ?
C23 N14 Co3 123.6(5) . . ?
C104 N18 Co3 157.6(7) . . ?
C97 N17 Co3 169.8(6) . . ?
C38 N7 C39 119.0(9) . . ?
C38 N7 Co2 117.0(7) . . ?
C39 N7 Co2 122.9(6) . . ?
C54 N10 C55 115.8(10) . . ?
C54 N10 Co2 116.8(8) . . ?
C55 N10 Co2 125.9(6) . . ?
C99 N11 Co2 165.9(8) . . ?
C103 N12 Co2 167.0(6) . . ?
C86 N3 C87 124.5(6) . . ?
C86 N3 Co1 111.8(5) . . ?
C87 N3 Co1 123.7(5) . . ?
C70 N2 C71 120.2(9) . . ?
C70 N2 Co1 116.3(7) . . ?
C71 N2 Co1 122.7(7) . . ?
C65 N1 C69 119.7(7) . . ?
C65 N1 Co1 128.1(6) . . ?
C69 N1 Co1 111.9(5) . . ?
C98 N6 Co1 160.3(8) . . ?
C105 N5 Co1 164.6(5) . . ?
C4 C5 N16 120.0 . . ?
C4 C5 C6 124.1(6) . . ?
N16 C5 C6 115.5(6) . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 N16 120.0 . . ?
C1 N16 C5 120.0 . . ?
C1 N16 Co3 126.8(4) . . ?
C5 N16 Co3 113.0(4) . . ?
N15 C6 C5 117.7(9) . . ?
N15 C7 C16 113.8(8) . . ?
N15 C7 C8 108.0(9) . . ?
C16 C7 C8 109.7(8) . . ?
C9 C8 C7 120.2(9) . . ?
C10 C9 C8 116.0(10) . . ?
C11 C10 C9 119.6(9) . . ?
C10 C11 C16 124.2(8) . . ?
C10 C11 C12 115.8(8) . . ?
C16 C11 C12 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C7 119.1(8) . . ?
C11 C16 C7 120.8(8) . . ?
C16 C15 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C12 C11 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 N13 120.0 . . ?
C20 C21 C22 125.3(6) . . ?
N13 C21 C22 114.7(6) . . ?
C21 N13 C17 120.0 . . ?
C21 N13 Co3 113.2(4) . . ?
C17 N13 Co3 126.3(4) . . ?
C18 C17 N13 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
N14 C22 C21 121.7(8) . . ?
C32 C23 N14 117.3(7) . . ?
C32 C23 C24 111.7(7) . . ?
N14 C23 C24 109.1(7) . . ?
C25 C24 C23 110.1(8) . . ?
C24 C25 C26 108.5(9) . . ?
C27 C26 C25 113.1(8) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 118.6(7) . . ?
C32 C27 C26 121.4(7) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C23 116.4(6) . . ?
C27 C32 C23 123.6(6) . . ?
C36 C37 N8 120.0 . . ?
C36 C37 C38 128.1(7) . . ?
N8 C37 C38 111.8(7) . . ?
C37 C36 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C33 N8 120.0 . . ?
C33 N8 C37 120.0 . . ?
C33 N8 Co2 125.2(5) . . ?
C37 N8 Co2 114.7(5) . . ?
N7 C38 C37 120.0(10) . . ?
C40 C39 N7 108.5(8) . . ?
C40 C39 C48 111.6(8) . . ?
N7 C39 C48 116.8(7) . . ?
C39 C40 C41 112.7(8) . . ?
C40 C41 C42 103.4(7) . . ?
C43 C42 C41 114.0(7) . . ?
C46 C47 C48 120.0 . . ?
C45 C46 C47 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C42 113.3(7) . . ?
C48 C43 C42 126.7(7) . . ?
C43 C48 C47 120.0 . . ?
C43 C48 C39 119.9(6) . . ?
C47 C48 C39 120.1(6) . . ?
C52 C53 N9 120.0 . . ?
C52 C53 C54 121.6(7) . . ?
N9 C53 C54 118.4(7) . . ?
C53 C52 C51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C49 C50 C51 120.0 . . ?
N9 C49 C50 120.0 . . ?
C49 N9 C53 120.0 . . ?
C49 N9 Co2 129.7(4) . . ?
C53 N9 Co2 110.3(4) . . ?
N10 C54 C53 114.0(11) . . ?
N10 C55 C64 115.1(8) . . ?
N10 C55 C56 107.3(8) . . ?
C64 C55 C56 112.6(8) . . ?
C57 C56 C55 109.2(8) . . ?
C56 C57 C58 109.6(9) . . ?
C57 C58 C59 108.2(8) . . ?
C64 C63 C62 120.0 . . ?
C59 C64 C63 120.0 . . ?
C59 C64 C55 124.8(6) . . ?
C63 C64 C55 114.9(6) . . ?
C64 C59 C60 120.0 . . ?
C64 C59 C58 119.3(6) . . ?
C60 C59 C58 119.6(6) . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
N1 C65 C66 124.5(9) . . ?
C67 C66 C65 116.6(11) . . ?
C66 C67 C68 122.8(10) . . ?
C69 C68 C67 116.8(10) . . ?
C70 C69 C68 124.6(11) . . ?
C70 C69 N1 116.4(8) . . ?
C68 C69 N1 119.0(10) . . ?
N2 C70 C69 118.6(10) . . ?
C72 C71 N2 114.2(11) . . ?
C72 C71 C80 107.1(9) . . ?
N2 C71 C80 115.4(9) . . ?
C73 C72 C71 120.9(11) . . ?
C72 C73 C74 109.9(9) . . ?
C75 C74 C73 108.8(7) . . ?
C78 C79 C80 120.0 . . ?
C79 C78 C77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C77 C76 C75 120.0 . . ?
C80 C75 C76 120.0 . . ?
C80 C75 C74 120.7(7) . . ?
C76 C75 C74 119.3(7) . . ?
C75 C80 C79 120.0 . . ?
C75 C80 C71 124.7(7) . . ?
C79 C80 C71 115.3(7) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C85 120.0 . . ?
N4 C85 C84 120.0 . . ?
N4 C85 C86 116.4(5) . . ?
C84 C85 C86 123.6(5) . . ?
C85 N4 C81 120.0 . . ?
C85 N4 Co1 111.0(3) . . ?
C81 N4 Co1 127.4(3) . . ?
N4 C81 C82 120.0 . . ?
N3 C86 C85 122.1(7) . . ?
C88 C87 N3 109.3(6) . . ?
C88 C87 C96 108.2(6) . . ?
N3 C87 C96 105.5(7) . . ?
C89 C88 C93 120.0 . . ?
C89 C88 C87 118.4(6) . . ?
C93 C88 C87 121.4(6) . . ?
C88 C89 C90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C88 120.0 . . ?
C92 C93 C94 121.8(6) . . ?
C88 C93 C94 118.2(6) . . ?
C95 C94 C93 124.5(9) . . ?
C96 C95 C94 107.9(10) . . ?
C95 C96 C87 122.4(10) . . ?
N5 C105 Fe2 176.6(6) . . ?
N18 C104 Fe2 178.0(8) . . ?
N12 C103 Fe2 176.9(7) . . ?
N23 C107 Fe2 179.0(8) . . ?
N22 C106 Fe2 177.0(9) . . ?
N24 C108 Fe2 178.3(8) . . ?
N11 C99 Fe1 176.3(8) . . ?
N17 C97 Fe1 177.8(7) . . ?
N6 C98 Fe1 174.0(7) . . ?
N21 C101 Fe1 176.1(9) . . ?
N20 C100 Fe1 175.7(9) . . ?
N19 C102 Fe1 178.2(9) . . ?
C109 N25 C111 110.1(12) . . ?
C109 N25 C113 105.8(11) . . ?
C111 N25 C113 115.2(14) . . ?
C109 N25 C115 110.1(14) . . ?
C111 N25 C115 102.3(10) . . ?
C113 N25 C115 113.4(12) . . ?
N25 C109 C110 112.0(11) . . ?
C114 C113 N25 116.8(12) . . ?
C116 C115 N25 113.6(11) . . ?
O2 Cl1 O1 87.1(4) . . ?
O2 Cl1 O85 148.7(6) . . ?
O1 Cl1 O85 64.8(4) . . ?
O2 Cl1 O4 117.3(6) . . ?
O1 Cl1 O4 126.5(8) . . ?
O85 Cl1 O4 74.1(5) . . ?
Cl1 O1 O85 59.3(4) . . ?
Cl1 O1 O2 45.7(3) . . ?
O85 O1 O2 103.9(5) . . ?
Cl1 O2 O1 47.3(3) . . ?
Cl1 O4 O85 51.5(4) . . ?
N25 C111 C112 112.3(11) . . ?
Cl1 O85 O1 55.8(4) . . ?
Cl1 O85 O4 54.5(4) . . ?
O1 O85 O4 102.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.051

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.238 -0.135 -0.012 6084.7 1309.7
2 0.004 0.129 0.238 5.9 0.1
3 0.496 0.871 0.738 6.1 0.1
4 0.504 0.371 0.762 5.2 0.0
5 0.996 0.629 0.262 6.4 0.0
_platon_squeeze_details          
;
Approximately 38.4 % of the unit cell volume comprises a large region of disordered solvent that could not be modeled as discrete atomic sites. We employed PLATON SQUEEZE to calculate the contribution to the diffraction from the solvent region and thereby produced a set of solvent-free diffraction intensities. SQUEEZE estimated a total count of 1309.7 electrons per unit cell which were assigned to 13 EtOH molecules per cluster. 
;

_vrf_CHEMW03_1_at_300K           
;
PROBLEM: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10   
RESPONSE: Arising from the use of SQUEEZE to remove the disordered solvent molecules and the resultant disparity in the calculated and reported formulae.
;

_vrf_PLAT026_1_at_300K           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low 
RESPONSE: Arising from slightly weak diffraction data.
;

_vrf_PLAT230_1_at_300K           
;
PROBLEM: Hirshfeld Test Diff 
RESPONSE: Arising from the disorder of the molecule at 300 K.
;

_vrf_PLAT241_1_at_300K           
;
PROBLEM:  High   'MainMol' Ueq as Compared to Neighbors
RESPONSE: Arising from the disorder of the molecule at 300 K.
;

_vrf_PLAT250_1_at_300K           
;
PROBLEM:  Large U3/U1 Ratio for Average U(i,j) Tensor  
RESPONSE: Arising from the disorder of the molecule at 300 K.
;

# end Validation Reply Form
####################################################################### 
# 
# 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_1de
_database_code_depnum_ccdc_archive 'CCDC 1494654'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126 H145 Cl Co3 Fe2 N25 O9'
_chemical_formula_weight         2477.61

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   16.991(9)
_cell_length_b                   18.555(10)
_cell_length_c                   38.04(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11993(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9482
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      16.92

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5192
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            111656
_diffrn_reflns_av_R_equivalents  0.1613
_diffrn_reflns_av_sigmaI/netI    0.1410
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             21113
_reflns_number_gt                13143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1937P)²+179.7088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         21113
_refine_ls_number_parameters     1178
_refine_ls_number_restraints     1575
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_gt           0.1655
_refine_ls_wR_factor_ref         0.4256
_refine_ls_wR_factor_gt          0.4035
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19605(13) 0.53221(13) 0.19525(6) 0.0472(6) Uani 1 1 d . . .
Co3 Co 0.22798(14) 0.27821(12) 0.08886(8) 0.0546(7) Uani 1 1 d . . .
Co2 Co 0.21004(13) 0.61415(13) 0.01380(6) 0.0470(6) Uani 1 1 d . . .
Fe1 Fe 0.01902(13) 0.47788(11) 0.09272(7) 0.0421(6) Uani 1 1 d . . .
Fe2 Fe 0.40146(12) 0.49438(12) 0.09951(6) 0.0388(6) Uani 1 1 d . . .
N2 N 0.0921(11) 0.5780(8) 0.2214(4) 0.060(4) Uani 1 1 d U . .
N23 N 0.5259(9) 0.4791(14) 0.0363(4) 0.090(7) Uani 1 1 d . . .
N10 N 0.2458(10) 0.5339(9) -0.0219(4) 0.062(4) Uani 1 1 d U . .
N3 N 0.2711(7) 0.5036(7) 0.2410(4) 0.054(4) Uani 1 1 d U . .
N17 N 0.1363(9) 0.3488(8) 0.0944(4) 0.056(3) Uani 1 1 d . . .
N14 N 0.3230(10) 0.2028(9) 0.0689(5) 0.073(5) Uani 1 1 d U . .
N13 N 0.1918(7) 0.2583(6) 0.0359(3) 0.063(4) Uani 1 1 d GU . .
C65 C 0.1248(7) 0.2846(6) 0.0194(4) 0.074(5) Uani 1 1 d GU . .
H65 H 0.0926 0.3193 0.0309 0.089 Uiso 1 1 calc R . .
C66 C 0.1048(8) 0.2603(8) -0.0140(4) 0.086(5) Uani 1 1 d GU . .
H66 H 0.0590 0.2782 -0.0253 0.104 Uiso 1 1 calc R . .
C67 C 0.1519(10) 0.2096(8) -0.0308(3) 0.094(6) Uani 1 1 d GU . .
H67 H 0.1382 0.1929 -0.0536 0.113 Uiso 1 1 calc R . .
C68 C 0.2189(8) 0.1833(8) -0.0142(4) 0.078(5) Uani 1 1 d GU . .
H68 H 0.2510 0.1486 -0.0257 0.094 Uiso 1 1 calc R . .
C69 C 0.2389(6) 0.2076(7) 0.0191(4) 0.069(4) Uani 1 1 d GU . .
N15 N 0.1442(9) 0.1979(8) 0.1143(5) 0.057(4) Uani 1 1 d U . .
N12 N 0.1256(8) 0.5578(7) 0.0374(4) 0.041(3) Uani 1 1 d U . .
N21 N -0.0851(9) 0.4176(9) 0.0352(4) 0.055(3) Uani 1 1 d U . .
N9 N 0.2968(5) 0.6663(5) -0.0174(2) 0.045(3) Uani 1 1 d GU . .
C49 C 0.3178(6) 0.7385(5) -0.0146(2) 0.043(3) Uani 1 1 d GU . .
H49 H 0.2939 0.7681 0.0028 0.052 Uiso 1 1 calc R . .
C50 C 0.3738(6) 0.7674(4) -0.0372(3) 0.044(3) Uani 1 1 d GU . .
H50 H 0.3881 0.8167 -0.0353 0.053 Uiso 1 1 calc R . .
C51 C 0.4087(6) 0.7241(6) -0.0627(3) 0.055(4) Uani 1 1 d GU . .
H51 H 0.4469 0.7439 -0.0781 0.066 Uiso 1 1 calc R . .
C52 C 0.3877(7) 0.6520(6) -0.0654(3) 0.063(4) Uani 1 1 d GU . .
H52 H 0.4115 0.6224 -0.0828 0.075 Uiso 1 1 calc R . .
C53 C 0.3317(6) 0.6231(4) -0.0428(3) 0.046(3) Uani 1 1 d GU . .
N4 N 0.1587(6) 0.4249(5) 0.2106(3) 0.049(3) Uani 1 1 d GU . .
C16 C 0.0978(6) 0.3850(5) 0.1959(2) 0.045(3) Uani 1 1 d GU . .
H16 H 0.0769 0.3981 0.1737 0.054 Uiso 1 1 calc R . .
C17 C 0.0675(6) 0.3258(6) 0.2138(3) 0.047(3) Uani 1 1 d GU . .
H17 H 0.0258 0.2985 0.2037 0.056 Uiso 1 1 calc R . .
C18 C 0.0981(7) 0.3066(5) 0.2464(3) 0.062(4) Uani 1 1 d GU . .
H18 H 0.0773 0.2662 0.2586 0.074 Uiso 1 1 calc R . .
C19 C 0.1590(7) 0.3466(6) 0.2611(2) 0.055(4) Uani 1 1 d GU . .
H19 H 0.1799 0.3334 0.2833 0.066 Uiso 1 1 calc R . .
C20 C 0.1893(6) 0.4057(5) 0.2432(3) 0.044(3) Uani 1 1 d GU . .
N11 N 0.2928(8) 0.5793(7) 0.0493(3) 0.038(3) Uani 1 1 d U . .
N16 N 0.2632(7) 0.2759(6) 0.1435(2) 0.058(3) Uani 1 1 d GU . .
C81 C 0.3210(7) 0.3164(6) 0.1603(3) 0.055(4) Uani 1 1 d GU . .
H81 H 0.3505 0.3509 0.1474 0.066 Uiso 1 1 calc R . .
C82 C 0.3357(7) 0.3063(7) 0.1959(3) 0.066(4) Uani 1 1 d GU . .
H82 H 0.3752 0.3340 0.2073 0.079 Uiso 1 1 calc R . .
C83 C 0.2925(8) 0.2558(8) 0.2148(2) 0.071(4) Uani 1 1 d GU . .
H83 H 0.3025 0.2489 0.2391 0.085 Uiso 1 1 calc R . .
C84 C 0.2347(8) 0.2153(7) 0.1980(3) 0.066(4) Uani 1 1 d GU . .
H84 H 0.2053 0.1808 0.2110 0.080 Uiso 1 1 calc R . .
C85 C 0.2201(6) 0.2254(6) 0.1624(3) 0.054(3) Uani 1 1 d GU . .
N8 N 0.1266(7) 0.6720(7) -0.0168(3) 0.068(4) Uani 1 1 d GU . .
C33 C 0.1070(8) 0.6629(7) -0.0520(3) 0.073(4) Uani 1 1 d GU . .
H33 H 0.1303 0.6252 -0.0652 0.088 Uiso 1 1 calc R . .
C34 C 0.0532(9) 0.7092(8) -0.0678(3) 0.077(5) Uani 1 1 d GU . .
H34 H 0.0397 0.7030 -0.0918 0.093 Uiso 1 1 calc R . .
C35 C 0.0191(8) 0.7644(8) -0.0484(4) 0.080(5) Uani 1 1 d GU . .
H35 H -0.0177 0.7960 -0.0592 0.096 Uiso 1 1 calc R . .
C36 C 0.0388(9) 0.7735(7) -0.0132(4) 0.078(4) Uani 1 1 d GU . .
H36 H 0.0154 0.8112 0.0001 0.093 Uiso 1 1 calc R . .
C37 C 0.0925(8) 0.7272(8) 0.0026(3) 0.071(4) Uani 1 1 d GDU . .
N22 N 0.4711(12) 0.6373(10) 0.1234(5) 0.077(5) Uani 1 1 d U . .
N1 N 0.2273(7) 0.6432(5) 0.1975(3) 0.060(3) Uani 1 1 d GU . .
C1 C 0.2939(6) 0.6770(6) 0.1841(3) 0.061(4) Uani 1 1 d GU . .
H1 H 0.3335 0.6494 0.1727 0.073 Uiso 1 1 calc R . .
C2 C 0.3025(7) 0.7512(6) 0.1875(3) 0.061(4) Uani 1 1 d GU . .
H2 H 0.3480 0.7743 0.1783 0.073 Uiso 1 1 calc R . .
C3 C 0.2446(8) 0.7915(5) 0.2041(4) 0.076(4) Uani 1 1 d GU . .
H3 H 0.2505 0.8422 0.2064 0.092 Uiso 1 1 calc R . .
C4 C 0.1780(7) 0.7577(7) 0.2175(4) 0.076(4) Uani 1 1 d GU . .
H4 H 0.1384 0.7853 0.2289 0.091 Uiso 1 1 calc R . .
C5 C 0.1694(6) 0.6835(7) 0.2142(4) 0.075(4) Uani 1 1 d GU . .
N6 N 0.1243(6) 0.5328(6) 0.1514(3) 0.0261(19) Uani 1 1 d U . .
N5 N 0.2946(9) 0.5088(8) 0.1631(4) 0.047(3) Uani 1 1 d U . .
N19 N -0.0795(11) 0.4079(10) 0.1547(5) 0.074(4) Uani 1 1 d U . .
N18 N 0.3002(8) 0.3577(8) 0.0791(4) 0.047(3) Uani 1 1 d U . .
N20 N -0.0723(9) 0.6229(9) 0.0971(5) 0.064(4) Uani 1 1 d U . .
N24 N 0.5103(9) 0.3976(9) 0.1447(4) 0.059(3) Uani 1 1 d . . .
N7 N 0.1772(7) 0.7013(8) 0.0490(4) 0.052(4) Uani 1 1 d U . .
C56 C 0.1506(10) 0.4485(12) -0.0415(5) 0.068(4) Uani 1 1 d DU . .
H56A H 0.1184 0.4085 -0.0320 0.081 Uiso 1 1 calc R . .
H56B H 0.1188 0.4932 -0.0402 0.081 Uiso 1 1 calc R . .
C57 C 0.1707(10) 0.4328(12) -0.0798(5) 0.073(5) Uani 1 1 d DU . .
H57A H 0.1214 0.4341 -0.0937 0.087 Uiso 1 1 calc R . .
H57B H 0.2048 0.4722 -0.0886 0.087 Uiso 1 1 calc R . .
C58 C 0.2117(10) 0.3614(11) -0.0869(5) 0.077(4) Uani 1 1 d DU . .
H58A H 0.1755 0.3203 -0.0833 0.093 Uiso 1 1 calc R . .
H58B H 0.2327 0.3595 -0.1112 0.093 Uiso 1 1 calc R . .
C59 C 0.2777(6) 0.3609(7) -0.0601(3) 0.063(4) Uani 1 1 d GDU . .
C64 C 0.2831(6) 0.4026(6) -0.0299(3) 0.056(3) Uani 1 1 d GDU . .
C63 C 0.3454(7) 0.3924(6) -0.0067(3) 0.057(4) Uani 1 1 d GU . .
H63 H 0.3491 0.4209 0.0140 0.068 Uiso 1 1 calc R . .
C62 C 0.4022(6) 0.3404(7) -0.0138(3) 0.066(4) Uani 1 1 d GU . .
H62 H 0.4447 0.3334 0.0021 0.079 Uiso 1 1 calc R . .
C61 C 0.3967(7) 0.2987(7) -0.0440(4) 0.078(5) Uani 1 1 d GU . .
H61 H 0.4355 0.2632 -0.0489 0.094 Uiso 1 1 calc R . .
C60 C 0.3344(8) 0.3090(7) -0.0672(3) 0.071(4) Uani 1 1 d GU . .
H60 H 0.3307 0.2805 -0.0879 0.086 Uiso 1 1 calc R . .
C73 C 0.5165(11) 0.2200(11) 0.1129(5) 0.064(4) Uani 1 1 d DU . .
H73A H 0.5505 0.2631 0.1148 0.077 Uiso 1 1 calc R . .
H73B H 0.5474 0.1814 0.1014 0.077 Uiso 1 1 calc R . .
C101 C -0.0510(11) 0.4356(11) 0.0572(5) 0.055(3) Uani 1 1 d . . .
C104 C 0.3375(10) 0.4107(9) 0.0842(4) 0.041(4) Uani 1 1 d U . .
C88 C 0.091(2) 0.1087(12) 0.0731(7) 0.109(6) Uani 1 1 d DU . .
H88A H 0.0521 0.1126 0.0539 0.131 Uiso 1 1 calc R . .
H88B H 0.1441 0.1137 0.0625 0.131 Uiso 1 1 calc R . .
C54 C 0.3112(12) 0.5487(11) -0.0414(5) 0.060(4) Uani 1 1 d U . .
H54A H 0.3025 0.5312 -0.0657 0.073 Uiso 1 1 calc R . .
H54B H 0.3562 0.5215 -0.0315 0.073 Uiso 1 1 calc R . .
C38 C 0.1252(10) 0.7434(11) 0.0367(4) 0.060(4) Uani 1 1 d DU . .
H38 H 0.1082 0.7844 0.0496 0.072 Uiso 1 1 calc R . .
C71 C 0.3905(10) 0.1747(8) 0.0878(5) 0.064(4) Uani 1 1 d DU . .
H71 H 0.4163 0.1396 0.0715 0.077 Uiso 1 1 calc R . .
C39 C 0.2041(8) 0.7096(9) 0.0847(5) 0.055(4) Uani 1 1 d DU . .
H39 H 0.2064 0.6605 0.0955 0.066 Uiso 1 1 calc R . .
C75 C 0.4218(7) 0.1435(7) 0.1508(4) 0.075(4) Uani 1 1 d GDU . .
C80 C 0.3751(8) 0.1341(7) 0.1211(3) 0.073(4) Uani 1 1 d GDU . .
C79 C 0.3131(8) 0.0852(8) 0.1218(4) 0.081(5) Uani 1 1 d GU . .
H79 H 0.2811 0.0788 0.1015 0.097 Uiso 1 1 calc R . .
C78 C 0.2979(8) 0.0458(7) 0.1521(5) 0.089(5) Uani 1 1 d GU . .
H78 H 0.2555 0.0123 0.1526 0.107 Uiso 1 1 calc R . .
C77 C 0.3446(10) 0.0552(8) 0.1817(4) 0.093(5) Uani 1 1 d GU . .
H77 H 0.3343 0.0282 0.2024 0.111 Uiso 1 1 calc R . .
C76 C 0.4066(9) 0.1041(8) 0.1811(4) 0.091(5) Uani 1 1 d GU . .
H76 H 0.4386 0.1105 0.2013 0.109 Uiso 1 1 calc R . .
C40 C 0.2891(9) 0.7396(8) 0.0837(6) 0.060(4) Uani 1 1 d DU . .
H40A H 0.3146 0.7297 0.1066 0.072 Uiso 1 1 calc R . .
H40B H 0.3190 0.7134 0.0654 0.072 Uiso 1 1 calc R . .
C41 C 0.2943(11) 0.8185(8) 0.0764(5) 0.064(4) Uani 1 1 d DU . .
H41A H 0.2674 0.8301 0.0540 0.077 Uiso 1 1 calc R . .
H41B H 0.3500 0.8335 0.0745 0.077 Uiso 1 1 calc R . .
C42 C 0.2548(9) 0.8570(10) 0.1065(6) 0.069(5) Uani 1 1 d DU . .
H42A H 0.2489 0.9084 0.1001 0.082 Uiso 1 1 calc R . .
H42B H 0.2903 0.8548 0.1272 0.082 Uiso 1 1 calc R . .
C86 C 0.1569(11) 0.1956(10) 0.1451(6) 0.054(4) Uani 1 1 d U . .
H86 H 0.1196 0.1706 0.1591 0.065 Uiso 1 1 calc R . .
C43 C 0.1746(6) 0.8283(6) 0.1175(4) 0.071(4) Uani 1 1 d GDU . .
C48 C 0.1564(6) 0.7573(6) 0.1091(4) 0.064(4) Uani 1 1 d GDU . .
C47 C 0.0858(7) 0.7273(4) 0.1204(4) 0.066(4) Uani 1 1 d GU . .
H47 H 0.0734 0.6788 0.1147 0.079 Uiso 1 1 calc R . .
C46 C 0.0333(6) 0.7684(5) 0.1400(4) 0.059(4) Uani 1 1 d GU . .
H46 H -0.0149 0.7479 0.1477 0.071 Uiso 1 1 calc R . .
C45 C 0.0515(6) 0.8394(5) 0.1483(4) 0.070(5) Uani 1 1 d GU . .
H45 H 0.0156 0.8675 0.1617 0.084 Uiso 1 1 calc R . .
C44 C 0.1221(7) 0.8694(5) 0.1371(4) 0.064(4) Uani 1 1 d GU . .
H44 H 0.1345 0.9179 0.1428 0.077 Uiso 1 1 calc R . .
C90 C 0.0000(15) 0.0402(14) 0.1021(8) 0.110(5) Uani 1 1 d DU . .
H90A H -0.0334 0.0370 0.0808 0.133 Uiso 1 1 calc R . .
H90B H -0.0098 -0.0044 0.1156 0.133 Uiso 1 1 calc R . .
C103 C 0.3348(8) 0.5460(7) 0.0679(3) 0.024(3) Uani 1 1 d U . .
C108 C 0.4705(11) 0.4374(11) 0.1311(6) 0.059(3) Uani 1 1 d U . .
C102 C -0.0455(13) 0.4366(13) 0.1285(7) 0.074(4) Uani 1 1 d U . .
C70 C 0.3074(12) 0.1851(11) 0.0372(5) 0.064(4) Uani 1 1 d U . .
H70 H 0.3438 0.1553 0.0251 0.077 Uiso 1 1 calc R . .
C6 C 0.1083(14) 0.6502(11) 0.2269(6) 0.068(4) Uani 1 1 d U . .
H6 H 0.0725 0.6771 0.2409 0.081 Uiso 1 1 calc R . .
C72 C 0.4466(10) 0.2374(9) 0.0908(6) 0.063(4) Uani 1 1 d DU . .
H72A H 0.4644 0.2516 0.0670 0.075 Uiso 1 1 calc R . .
H72B H 0.4185 0.2790 0.1013 0.075 Uiso 1 1 calc R . .
C107 C 0.4705(10) 0.4848(11) 0.0599(5) 0.052(4) Uani 1 1 d U . .
C74 C 0.4928(10) 0.1956(9) 0.1493(5) 0.066(4) Uani 1 1 d DU . .
H74A H 0.4802 0.2387 0.1635 0.079 Uiso 1 1 calc R . .
H74B H 0.5385 0.1716 0.1604 0.079 Uiso 1 1 calc R . .
C106 C 0.4460(11) 0.5814(10) 0.1135(5) 0.050(4) Uani 1 1 d U . .
C99 C 0.0794(10) 0.5212(10) 0.0555(5) 0.049(4) Uani 1 1 d U . .
C10 C -0.1243(12) 0.5257(13) 0.2760(5) 0.082(5) Uani 1 1 d DU . .
H10A H -0.1439 0.5558 0.2956 0.099 Uiso 1 1 calc R . .
H10B H -0.1611 0.4849 0.2726 0.099 Uiso 1 1 calc R . .
C11 C -0.1186(7) 0.5698(7) 0.2429(3) 0.064(4) Uani 1 1 d GDU . .
C32 C -0.0528(6) 0.5791(7) 0.2216(3) 0.063(4) Uani 1 1 d GDU . .
C15 C -0.0577(6) 0.6212(7) 0.1915(3) 0.055(4) Uani 1 1 d GU . .
H15 H -0.0127 0.6276 0.1770 0.066 Uiso 1 1 calc R . .
C14 C -0.1285(7) 0.6540(7) 0.1826(3) 0.063(4) Uani 1 1 d GU . .
H14 H -0.1319 0.6828 0.1620 0.076 Uiso 1 1 calc R . .
C13 C -0.1943(6) 0.6447(7) 0.2038(3) 0.061(4) Uani 1 1 d GU . .
H13 H -0.2427 0.6671 0.1977 0.073 Uiso 1 1 calc R . .
C12 C -0.1894(6) 0.6026(7) 0.2339(3) 0.065(4) Uani 1 1 d GU . .
H12 H -0.2344 0.5962 0.2484 0.078 Uiso 1 1 calc R . .
C87 C 0.0784(13) 0.1708(14) 0.0986(7) 0.099(5) Uani 1 1 d DU . .
C89 C 0.0846(15) 0.0352(15) 0.0892(8) 0.115(6) Uani 1 1 d DU . .
H89A H 0.1223 0.0283 0.1088 0.138 Uiso 1 1 calc R . .
H89B H 0.0916 -0.0036 0.0716 0.138 Uiso 1 1 calc R . .
C98 C 0.0882(8) 0.5160(7) 0.1283(4) 0.0261(19) Uani 1 1 d U . .
C91 C -0.0332(12) 0.1003(9) 0.1235(5) 0.106(5) Uani 1 1 d GDU . .
C96 C 0.0035(9) 0.1666(11) 0.1190(4) 0.094(5) Uani 1 1 d GDU . .
C95 C -0.0251(11) 0.2271(8) 0.1364(5) 0.095(5) Uani 1 1 d GU . .
H95 H 0.0000 0.2724 0.1334 0.114 Uiso 1 1 calc R . .
C94 C -0.0903(11) 0.2213(9) 0.1583(5) 0.106(5) Uani 1 1 d GU . .
H94 H -0.1098 0.2626 0.1702 0.127 Uiso 1 1 calc R . .
C93 C -0.1270(9) 0.1549(11) 0.1628(5) 0.102(6) Uani 1 1 d GU . .
H93 H -0.1715 0.1510 0.1778 0.122 Uiso 1 1 calc R . .
C92 C -0.0984(11) 0.0945(8) 0.1454(5) 0.113(5) Uani 1 1 d GU . .
H92 H -0.1235 0.0491 0.1485 0.135 Uiso 1 1 calc R . .
C97 C 0.0848(11) 0.3916(10) 0.0953(5) 0.056(3) Uani 1 1 d U . .
C21 C 0.2530(10) 0.4467(10) 0.2549(5) 0.049(4) Uani 1 1 d U . .
H21 H 0.2832 0.4297 0.2742 0.058 Uiso 1 1 calc R . .
C22 C 0.3438(9) 0.5448(9) 0.2490(4) 0.051(4) Uani 1 1 d DU . .
H22 H 0.3580 0.5755 0.2283 0.062 Uiso 1 1 calc R . .
C100 C -0.0447(10) 0.5622(11) 0.0942(5) 0.054(5) Uani 1 1 d U . .
C23 C 0.3267(11) 0.5924(10) 0.2803(4) 0.063(4) Uani 1 1 d DU . .
H23A H 0.2778 0.6198 0.2758 0.075 Uiso 1 1 calc R . .
H23B H 0.3701 0.6276 0.2830 0.075 Uiso 1 1 calc R . .
C24 C 0.3171(9) 0.5503(11) 0.3155(5) 0.063(4) Uani 1 1 d DU . .
H24A H 0.3007 0.5834 0.3346 0.075 Uiso 1 1 calc R . .
H24B H 0.2769 0.5121 0.3130 0.075 Uiso 1 1 calc R . .
C105 C 0.3304(9) 0.5001(9) 0.1377(4) 0.040(4) Uani 1 1 d U . .
C25 C 0.3966(9) 0.5176(10) 0.3237(4) 0.058(4) Uani 1 1 d DU . .
H25A H 0.3899 0.4817 0.3427 0.069 Uiso 1 1 calc R . .
H25B H 0.4317 0.5560 0.3327 0.069 Uiso 1 1 calc R . .
C26 C 0.4364(6) 0.4814(7) 0.2928(3) 0.057(3) Uani 1 1 d GDU . .
C31 C 0.4126(6) 0.4980(6) 0.2588(3) 0.058(3) Uani 1 1 d GDU . .
C30 C 0.4528(6) 0.4694(7) 0.2302(2) 0.057(4) Uani 1 1 d GU . .
H30 H 0.4366 0.4808 0.2069 0.069 Uiso 1 1 calc R . .
C29 C 0.5169(6) 0.4242(7) 0.2356(3) 0.058(4) Uani 1 1 d GU . .
H29 H 0.5444 0.4046 0.2160 0.070 Uiso 1 1 calc R . .
C28 C 0.5407(6) 0.4075(6) 0.2696(3) 0.063(4) Uani 1 1 d GU . .
H28 H 0.5845 0.3765 0.2732 0.076 Uiso 1 1 calc R . .
C27 C 0.5005(6) 0.4361(7) 0.2982(2) 0.060(4) Uani 1 1 d GU . .
H27 H 0.5168 0.4247 0.3214 0.072 Uiso 1 1 calc R . .
C55 C 0.2252(8) 0.4575(9) -0.0186(5) 0.054(4) Uani 1 1 d DU . .
H55 H 0.2107 0.4477 0.0064 0.065 Uiso 1 1 calc R . .
C7 C 0.0236(10) 0.5434(10) 0.2326(5) 0.061(4) Uani 1 1 d DU . .
C8 C 0.0322(11) 0.5264(13) 0.2712(5) 0.081(5) Uani 1 1 d DU . .
H8A H 0.0735 0.4895 0.2747 0.097 Uiso 1 1 calc R . .
H8B H 0.0473 0.5703 0.2843 0.097 Uiso 1 1 calc R . .
C9 C -0.0457(12) 0.4989(15) 0.2839(7) 0.097(6) Uani 1 1 d DU . .
H9A H -0.0467 0.4473 0.2772 0.117 Uiso 1 1 calc R . .
H9B H -0.0419 0.4997 0.3099 0.117 Uiso 1 1 calc R . .
Cl1 Cl 0.2709(4) 0.6318(4) -0.1446(2) 0.0907(19) Uani 1 1 d U . .
O4 O 0.3280(15) 0.5839(10) -0.1568(7) 0.145(9) Uani 1 1 d U . .
O2 O 0.2194(12) 0.6404(8) -0.1718(5) 0.094(5) Uani 1 1 d U . .
O1 O 0.3236(14) 0.7014(13) -0.1416(8) 0.154(9) Uani 1 1 d U . .
O3 O 0.2332(13) 0.6082(14) -0.1125(5) 0.131(8) Uani 1 1 d U . .
N25 N 0.7125(16) 0.5375(15) 0.0974(6) 0.117(6) Uani 1 1 d DU . .
C110 C 0.7471(19) 0.5408(19) 0.0342(8) 0.124(11) Uani 1 1 d DU . .
H H 0.7759 0.5860 0.0377 0.187 Uiso 1 1 calc R . .
HA H 0.7201 0.5421 0.0114 0.187 Uiso 1 1 calc R . .
HB H 0.7841 0.5003 0.0346 0.187 Uiso 1 1 calc R . .
C116 C 0.6858(17) 0.6862(16) 0.0962(8) 0.108(9) Uani 1 1 d U . .
HC H 0.6914 0.6960 0.0710 0.162 Uiso 1 1 calc R . .
HD H 0.7098 0.7255 0.1097 0.162 Uiso 1 1 calc R . .
HE H 0.6298 0.6827 0.1022 0.162 Uiso 1 1 calc R . .
C112 C 0.7410(18) 0.4114(16) 0.1033(8) 0.110(9) Uani 1 1 d U . .
HF H 0.7638 0.3975 0.0806 0.166 Uiso 1 1 calc R . .
HG H 0.6836 0.4063 0.1023 0.166 Uiso 1 1 calc R . .
HH H 0.7620 0.3802 0.1218 0.166 Uiso 1 1 calc R . .
C114 C 0.6292(18) 0.5398(16) 0.1601(7) 0.101(6) Uani 1 1 d U . .
HI H 0.6264 0.5900 0.1681 0.151 Uiso 1 1 calc R . .
HJ H 0.6746 0.5161 0.1710 0.151 Uiso 1 1 calc R . .
HK H 0.5809 0.5145 0.1668 0.151 Uiso 1 1 calc R . .
C111 C 0.7611(13) 0.4862(12) 0.1109(6) 0.069(6) Uani 1 1 d U . .
HL H 0.7626 0.4922 0.1367 0.083 Uiso 1 1 calc R . .
HM H 0.8149 0.4953 0.1020 0.083 Uiso 1 1 calc R . .
C109 C 0.6914(17) 0.5322(19) 0.0612(6) 0.115(10) Uani 1 1 d DU . .
HN H 0.6671 0.4841 0.0579 0.139 Uiso 1 1 calc R . .
HO H 0.6494 0.5682 0.0570 0.139 Uiso 1 1 calc R . .
C113 C 0.6384(18) 0.5382(18) 0.1193(7) 0.101(6) Uani 1 1 d U . .
HP H 0.6085 0.4952 0.1116 0.121 Uiso 1 1 calc R . .
HQ H 0.6082 0.5803 0.1108 0.121 Uiso 1 1 calc R . .
C115 C 0.731(2) 0.6082(18) 0.1061(9) 0.117(6) Uani 1 1 d U . .
HR H 0.7856 0.6148 0.0977 0.140 Uiso 1 1 calc R . .
HS H 0.7342 0.6082 0.1321 0.140 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6 2.066(11) . ?
Co1 N5 2.117(15) . ?
Co1 N1 2.128(9) . ?
Co1 N4 2.170(8) . ?
Co1 N2 2.197(17) . ?
Co1 N3 2.221(16) . ?
Co3 N18 1.954(15) . ?
Co3 N17 2.046(15) . ?
Co3 N13 2.137(10) . ?
Co3 N16 2.165(9) . ?
Co3 N14 2.267(16) . ?
Co3 N15 2.277(16) . ?
Co2 N12 1.990(14) . ?
Co2 N11 2.054(13) . ?
Co2 N10 2.104(18) . ?
Co2 N8 2.124(10) . ?
Co2 N9 2.126(7) . ?
Co2 N7 2.172(17) . ?
Fe1 C100 1.90(2) . ?
Fe1 C102 1.91(2) . ?
Fe1 C99 1.924(19) . ?
Fe1 C98 1.927(14) . ?
Fe1 C97 1.955(18) . ?
Fe1 C101 1.96(2) . ?
Fe2 C106 1.860(19) . ?
Fe2 C105 1.891(17) . ?
Fe2 C103 1.909(12) . ?
Fe2 C107 1.916(18) . ?
Fe2 C104 1.982(17) . ?
Fe2 C108 1.98(2) . ?
N2 C6 1.38(3) . ?
N2 C7 1.40(3) . ?
N23 C107 1.31(2) . ?
N10 C54 1.36(2) . ?
N10 C55 1.47(2) . ?
N3 C21 1.22(2) . ?
N3 C22 1.48(2) . ?
N17 C97 1.18(2) . ?
N14 C70 1.28(2) . ?
N14 C71 1.45(2) . ?
N13 C65 1.3900 . ?
N13 C69 1.3900 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.41(2) . ?
N15 C86 1.19(2) . ?
N15 C87 1.36(3) . ?
N12 C99 1.25(2) . ?
N21 C101 1.07(2) . ?
N9 C49 1.3900 . ?
N9 C53 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.42(2) . ?
N4 C16 1.3900 . ?
N4 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.396(19) . ?
N11 C103 1.181(17) . ?
N16 C81 1.3900 . ?
N16 C85 1.3900 . ?
C81 C82 1.3900 . ?
C81 H81 0.9500 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.38(2) . ?
N8 C33 1.3900 . ?
N8 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.443(16) . ?
N22 C106 1.18(2) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.30(2) . ?
N6 C98 1.117(16) . ?
N5 C105 1.16(2) . ?
N19 C102 1.27(3) . ?
N18 C104 1.19(2) . ?
N20 C100 1.22(2) . ?
N24 C108 1.13(2) . ?
N7 C38 1.27(2) . ?
N7 C39 1.44(2) . ?
C56 C57 1.525(17) . ?
C56 C55 1.546(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.522(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.515(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C64 C63 1.3900 . ?
C64 C55 1.479(14) . ?
C63 C62 1.3900 . ?
C63 H63 0.9500 . ?
C62 C61 1.3900 . ?
C62 H62 0.9500 . ?
C61 C60 1.3900 . ?
C61 H61 0.9500 . ?
C60 H60 0.9500 . ?
C73 C72 1.492(16) . ?
C73 C74 1.510(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C88 C89 1.500(18) . ?
C88 C87 1.522(18) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C38 H38 0.9500 . ?
C71 C80 1.498(16) . ?
C71 C72 1.508(16) . ?
C71 H71 1.0000 . ?
C39 C48 1.515(14) . ?
C39 C40 1.549(15) . ?
C39 H39 1.0000 . ?
C75 C80 1.3900 . ?
C75 C76 1.3900 . ?
C75 C74 1.546(15) . ?
C80 C79 1.3900 . ?
C79 C78 1.3900 . ?
C79 H79 0.9500 . ?
C78 C77 1.3900 . ?
C78 H78 0.9500 . ?
C77 C76 1.3900 . ?
C77 H77 0.9500 . ?
C76 H76 0.9500 . ?
C40 C41 1.492(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.508(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.522(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C86 H86 0.9500 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C47 H47 0.9500 . ?
C46 C45 1.3900 . ?
C46 H46 0.9500 . ?
C45 C44 1.3900 . ?
C45 H45 0.9500 . ?
C44 H44 0.9500 . ?
C90 C91 1.493(17) . ?
C90 C89 1.521(18) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C70 H70 0.9500 . ?
C6 H6 0.9500 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C10 C9 1.457(17) . ?
C10 C11 1.506(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C32 1.3900 . ?
C11 C12 1.3900 . ?
C32 C15 1.3900 . ?
C32 C7 1.516(14) . ?
C15 C14 1.3900 . ?
C15 H15 0.9500 . ?
C14 C13 1.3900 . ?
C14 H14 0.9500 . ?
C13 C12 1.3900 . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C87 C96 1.493(17) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C95 H95 0.9500 . ?
C94 C93 1.3900 . ?
C94 H94 0.9500 . ?
C93 C92 1.3900 . ?
C93 H93 0.9500 . ?
C92 H92 0.9500 . ?
C21 H21 0.9500 . ?
C22 C31 1.504(14) . ?
C22 C23 1.513(16) . ?
C22 H22 1.0000 . ?
C23 C24 1.557(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.513(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.3900 . ?
C26 C27 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C30 H30 0.9500 . ?
C29 C28 1.3900 . ?
C29 H29 0.9500 . ?
C28 C27 1.3900 . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C55 H55 1.0000 . ?
C7 C8 1.506(17) . ?
C8 C9 1.499(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
Cl1 O2 1.363(18) . ?
Cl1 O4 1.40(2) . ?
Cl1 O3 1.446(17) . ?
Cl1 O1 1.57(2) . ?
N25 C111 1.36(3) . ?
N25 C115 1.39(4) . ?
N25 C109 1.427(17) . ?
N25 C113 1.51(4) . ?
C110 C109 1.407(18) . ?
C110 H 0.9800 . ?
C110 HA 0.9800 . ?
C110 HB 0.9800 . ?
C116 C115 1.68(4) . ?
C116 HC 0.9800 . ?
C116 HD 0.9800 . ?
C116 HE 0.9800 . ?
C112 C111 1.46(4) . ?
C112 HF 0.9800 . ?
C112 HG 0.9800 . ?
C112 HH 0.9800 . ?
C114 C113 1.56(4) . ?
C114 HI 0.9800 . ?
C114 HJ 0.9800 . ?
C114 HK 0.9800 . ?
C111 HL 0.9900 . ?
C111 HM 0.9900 . ?
C109 HN 0.9900 . ?
C109 HO 0.9900 . ?
C113 HP 0.9900 . ?
C113 HQ 0.9900 . ?
C115 HR 0.9900 . ?
C115 HS 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Co1 N5 90.1(5) . . ?
N6 Co1 N1 100.1(5) . . ?
N5 Co1 N1 91.4(5) . . ?
N6 Co1 N4 92.8(4) . . ?
N5 Co1 N4 101.4(5) . . ?
N1 Co1 N4 161.8(4) . . ?
N6 Co1 N2 83.6(5) . . ?
N5 Co1 N2 167.3(6) . . ?
N1 Co1 N2 79.0(6) . . ?
N4 Co1 N2 89.9(5) . . ?
N6 Co1 N3 166.5(5) . . ?
N5 Co1 N3 87.1(5) . . ?
N1 Co1 N3 93.2(5) . . ?
N4 Co1 N3 74.8(5) . . ?
N2 Co1 N3 101.5(5) . . ?
N18 Co3 N17 90.9(6) . . ?
N18 Co3 N13 97.6(5) . . ?
N17 Co3 N13 89.4(5) . . ?
N18 Co3 N16 91.3(5) . . ?
N17 Co3 N16 97.1(6) . . ?
N13 Co3 N16 168.9(5) . . ?
N18 Co3 N14 87.4(6) . . ?
N17 Co3 N14 166.4(7) . . ?
N13 Co3 N14 77.5(5) . . ?
N16 Co3 N14 96.4(6) . . ?
N18 Co3 N15 165.3(6) . . ?
N17 Co3 N15 84.2(6) . . ?
N13 Co3 N15 96.2(6) . . ?
N16 Co3 N15 75.6(5) . . ?
N14 Co3 N15 100.6(7) . . ?
N12 Co2 N11 91.8(5) . . ?
N12 Co2 N10 97.4(6) . . ?
N11 Co2 N10 90.2(6) . . ?
N12 Co2 N8 91.8(5) . . ?
N11 Co2 N8 167.4(5) . . ?
N10 Co2 N8 101.4(6) . . ?
N12 Co2 N9 172.5(5) . . ?
N11 Co2 N9 92.0(5) . . ?
N10 Co2 N9 76.2(5) . . ?
N8 Co2 N9 85.8(4) . . ?
N12 Co2 N7 85.8(5) . . ?
N11 Co2 N7 90.3(5) . . ?
N10 Co2 N7 176.8(6) . . ?
N8 Co2 N7 77.9(5) . . ?
N9 Co2 N7 100.6(4) . . ?
C100 Fe1 C102 89.0(9) . . ?
C100 Fe1 C99 89.0(8) . . ?
C102 Fe1 C99 177.2(8) . . ?
C100 Fe1 C98 91.4(7) . . ?
C102 Fe1 C98 89.8(9) . . ?
C99 Fe1 C98 92.2(7) . . ?
C100 Fe1 C97 175.4(9) . . ?
C102 Fe1 C97 87.9(9) . . ?
C99 Fe1 C97 94.2(8) . . ?
C98 Fe1 C97 85.2(7) . . ?
C100 Fe1 C101 90.2(8) . . ?
C102 Fe1 C101 89.0(10) . . ?
C99 Fe1 C101 89.1(8) . . ?
C98 Fe1 C101 178.0(8) . . ?
C97 Fe1 C101 93.1(8) . . ?
C106 Fe2 C105 89.6(8) . . ?
C106 Fe2 C103 89.2(7) . . ?
C105 Fe2 C103 94.3(6) . . ?
C106 Fe2 C107 93.2(8) . . ?
C105 Fe2 C107 177.2(8) . . ?
C103 Fe2 C107 85.1(7) . . ?
C106 Fe2 C104 170.6(7) . . ?
C105 Fe2 C104 85.4(7) . . ?
C103 Fe2 C104 83.3(6) . . ?
C107 Fe2 C104 91.9(7) . . ?
C106 Fe2 C108 92.8(8) . . ?
C105 Fe2 C108 86.7(8) . . ?
C103 Fe2 C108 177.7(8) . . ?
C107 Fe2 C108 93.7(9) . . ?
C104 Fe2 C108 94.8(7) . . ?
C6 N2 C7 124.3(17) . . ?
C6 N2 Co1 106.4(15) . . ?
C7 N2 Co1 129.1(11) . . ?
C54 N10 C55 115.8(16) . . ?
C54 N10 Co2 116.4(13) . . ?
C55 N10 Co2 124.1(12) . . ?
C21 N3 C22 124.6(16) . . ?
C21 N3 Co1 113.7(13) . . ?
C22 N3 Co1 120.9(11) . . ?
C97 N17 Co3 175.1(18) . . ?
C70 N14 C71 122.7(16) . . ?
C70 N14 Co3 109.0(13) . . ?
C71 N14 Co3 128.3(12) . . ?
C65 N13 C69 120.0 . . ?
C65 N13 Co3 127.0(6) . . ?
C69 N13 Co3 112.6(6) . . ?
N13 C65 C66 120.0 . . ?
N13 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 N13 120.0 . . ?
C68 C69 C70 123.3(11) . . ?
N13 C69 C70 116.7(11) . . ?
C86 N15 C87 125(2) . . ?
C86 N15 Co3 109.1(14) . . ?
C87 N15 Co3 124.6(15) . . ?
C99 N12 Co2 172.0(13) . . ?
C49 N9 C53 120.0 . . ?
C49 N9 Co2 125.1(5) . . ?
C53 N9 Co2 114.9(5) . . ?
C50 C49 N9 120.0 . . ?
C50 C49 H49 120.0 . . ?
N9 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 N9 120.0 . . ?
C52 C53 C54 124.3(10) . . ?
N9 C53 C54 115.4(10) . . ?
C16 N4 C20 120.0 . . ?
C16 N4 Co1 126.8(5) . . ?
C20 N4 Co1 111.5(5) . . ?
C17 C16 N4 120.0 . . ?
C17 C16 H16 120.0 . . ?
N4 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 N4 120.0 . . ?
C19 C20 C21 124.2(10) . . ?
N4 C20 C21 115.8(10) . . ?
C103 N11 Co2 166.8(12) . . ?
C81 N16 C85 120.0 . . ?
C81 N16 Co3 128.7(6) . . ?
C85 N16 Co3 111.3(6) . . ?
N16 C81 C82 120.0 . . ?
N16 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 123.5(12) . . ?
C86 C85 N16 115.8(12) . . ?
C84 C85 N16 120.0 . . ?
C33 N8 C37 120.0 . . ?
C33 N8 Co2 128.8(7) . . ?
C37 N8 Co2 111.1(7) . . ?
N8 C33 C34 120.0 . . ?
N8 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 N8 120.0 . . ?
C36 C37 C38 120.9(12) . . ?
N8 C37 C38 118.1(12) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Co1 128.7(7) . . ?
C5 N1 Co1 111.3(7) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 121.4(13) . . ?
C6 C5 N1 118.6(13) . . ?
C4 C5 N1 120.0 . . ?
C98 N6 Co1 163.4(11) . . ?
C105 N5 Co1 158.2(13) . . ?
C104 N18 Co3 158.5(14) . . ?
C38 N7 C39 120.1(16) . . ?
C38 N7 Co2 114.2(13) . . ?
C39 N7 Co2 125.4(11) . . ?
C57 C56 C55 112.0(15) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 116.0(18) . . ?
C58 C57 H57A 108.3 . . ?
C56 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
C56 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C59 C58 C57 102.9(14) . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58B 111.2 . . ?
C57 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C64 C59 C60 120.0 . . ?
C64 C59 C58 127.2(11) . . ?
C60 C59 C58 112.7(11) . . ?
C59 C64 C63 120.0 . . ?
C59 C64 C55 125.3(10) . . ?
C63 C64 C55 114.7(10) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C72 C73 C74 111.6(16) . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
N21 C101 Fe1 172(2) . . ?
N18 C104 Fe2 172.1(15) . . ?
C89 C88 C87 115(2) . . ?
C89 C88 H88A 108.6 . . ?
C87 C88 H88A 108.6 . . ?
C89 C88 H88B 108.6 . . ?
C87 C88 H88B 108.6 . . ?
H88A C88 H88B 107.6 . . ?
N10 C54 C53 114.5(16) . . ?
N10 C54 H54A 108.6 . . ?
C53 C54 H54A 108.6 . . ?
N10 C54 H54B 108.6 . . ?
C53 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
N7 C38 C37 118.1(18) . . ?
N7 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
N14 C71 C80 117.4(15) . . ?
N14 C71 C72 105.1(13) . . ?
C80 C71 C72 115.7(16) . . ?
N14 C71 H71 105.9 . . ?
C80 C71 H71 105.9 . . ?
C72 C71 H71 105.9 . . ?
N7 C39 C48 118.0(14) . . ?
N7 C39 C40 108.1(14) . . ?
C48 C39 C40 107.7(13) . . ?
N7 C39 H39 107.5 . . ?
C48 C39 H39 107.5 . . ?
C40 C39 H39 107.5 . . ?
C80 C75 C76 120.0 . . ?
C80 C75 C74 119.6(12) . . ?
C76 C75 C74 120.3(12) . . ?
C79 C80 C75 120.0 . . ?
C79 C80 C71 118.4(12) . . ?
C75 C80 C71 121.5(12) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C41 C40 C39 114.3(14) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 107.3(16) . . ?
C40 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 116.0(14) . . ?
C41 C42 H42A 108.3 . . ?
C43 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
C43 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
N15 C86 C85 126.7(19) . . ?
N15 C86 H86 116.6 . . ?
C85 C86 H86 116.6 . . ?
C48 C43 C44 120.0 . . ?
C48 C43 C42 118.0(10) . . ?
C44 C43 C42 121.9(10) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 C39 114.6(9) . . ?
C43 C48 C39 125.0(9) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C91 C90 C89 125(2) . . ?
C91 C90 H90A 106.0 . . ?
C89 C90 H90A 106.0 . . ?
C91 C90 H90B 106.0 . . ?
C89 C90 H90B 106.0 . . ?
H90A C90 H90B 106.3 . . ?
N11 C103 Fe2 177.9(12) . . ?
N24 C108 Fe2 169(2) . . ?
N19 C102 Fe1 171.9(19) . . ?
N14 C70 C69 123.7(17) . . ?
N14 C70 H70 118.2 . . ?
C69 C70 H70 118.2 . . ?
C5 C6 N2 124.2(19) . . ?
C5 C6 H6 117.9 . . ?
N2 C6 H6 117.9 . . ?
C73 C72 C71 112.2(16) . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
N23 C107 Fe2 171.6(15) . . ?
C73 C74 C75 115.4(16) . . ?
C73 C74 H74A 108.4 . . ?
C75 C74 H74A 108.4 . . ?
C73 C74 H74B 108.4 . . ?
C75 C74 H74B 108.4 . . ?
H74A C74 H74B 107.5 . . ?
N22 C106 Fe2 176.7(19) . . ?
N12 C99 Fe1 166.0(16) . . ?
C9 C10 C11 107.4(17) . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C32 C11 C12 120.0 . . ?
C32 C11 C10 127.2(11) . . ?
C12 C11 C10 112.7(11) . . ?
C15 C32 C11 120.0 . . ?
C15 C32 C7 121.7(10) . . ?
C11 C32 C7 118.3(10) . . ?
C14 C15 C32 120.0 . . ?
C14 C15 H15 120.0 . . ?
C32 C15 H15 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N15 C87 C96 119.3(19) . . ?
N15 C87 C88 116(2) . . ?
C96 C87 C88 114(2) . . ?
C88 C89 C90 98(2) . . ?
C88 C89 H89A 112.1 . . ?
C90 C89 H89A 112.1 . . ?
C88 C89 H89B 112.1 . . ?
C90 C89 H89B 112.1 . . ?
H89A C89 H89B 109.7 . . ?
N6 C98 Fe1 172.2(13) . . ?
C96 C91 C92 120.0 . . ?
C96 C91 C90 115.1(18) . . ?
C92 C91 C90 124.8(18) . . ?
C95 C96 C91 120.0 . . ?
C95 C96 C87 120.2(16) . . ?
C91 C96 C87 119.5(16) . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
N17 C97 Fe1 166.4(18) . . ?
N3 C21 C20 121.9(17) . . ?
N3 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
N3 C22 C31 113.6(13) . . ?
N3 C22 C23 107.6(14) . . ?
C31 C22 C23 106.9(13) . . ?
N3 C22 H22 109.6 . . ?
C31 C22 H22 109.6 . . ?
C23 C22 H22 109.6 . . ?
N20 C100 Fe1 167.4(16) . . ?
C22 C23 C24 113.9(16) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 106.6(14) . . ?
C25 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
N5 C105 Fe2 171.0(14) . . ?
C24 C25 C26 114.5(14) . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C31 C26 C27 120.0 . . ?
C31 C26 C25 119.6(10) . . ?
C27 C26 C25 120.2(10) . . ?
C26 C31 C30 120.0 . . ?
C26 C31 C22 125.9(9) . . ?
C30 C31 C22 114.1(9) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N10 C55 C64 118.8(13) . . ?
N10 C55 C56 104.6(15) . . ?
C64 C55 C56 108.0(14) . . ?
N10 C55 H55 108.3 . . ?
C64 C55 H55 108.3 . . ?
C56 C55 H55 108.3 . . ?
N2 C7 C8 108.3(16) . . ?
N2 C7 C32 115.3(14) . . ?
C8 C7 C32 116.3(14) . . ?
C9 C8 C7 107.5(19) . . ?
C9 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C10 C9 C8 129(2) . . ?
C10 C9 H9A 105.1 . . ?
C8 C9 H9A 105.1 . . ?
C10 C9 H9B 105.1 . . ?
C8 C9 H9B 105.1 . . ?
H9A C9 H9B 105.9 . . ?
O2 Cl1 O4 105.6(13) . . ?
O2 Cl1 O3 113.1(13) . . ?
O4 Cl1 O3 113.3(16) . . ?
O2 Cl1 O1 108.9(14) . . ?
O4 Cl1 O1 98.6(14) . . ?
O3 Cl1 O1 116.1(16) . . ?
C111 N25 C115 116(2) . . ?
C111 N25 C109 118(3) . . ?
C115 N25 C109 111(3) . . ?
C111 N25 C113 108(2) . . ?
C115 N25 C113 93(3) . . ?
C109 N25 C113 109(2) . . ?
C109 C110 H 109.5 . . ?
C109 C110 HA 109.5 . . ?
H C110 HA 109.5 . . ?
C109 C110 HB 109.5 . . ?
H C110 HB 109.5 . . ?
HA C110 HB 109.5 . . ?
C115 C116 HC 109.5 . . ?
C115 C116 HD 109.5 . . ?
HC C116 HD 109.5 . . ?
C115 C116 HE 109.5 . . ?
HC C116 HE 109.5 . . ?
HD C116 HE 109.5 . . ?
C111 C112 HF 109.5 . . ?
C111 C112 HG 109.5 . . ?
HF C112 HG 109.5 . . ?
C111 C112 HH 109.5 . . ?
HF C112 HH 109.5 . . ?
HG C112 HH 109.5 . . ?
C113 C114 HI 109.5 . . ?
C113 C114 HJ 109.5 . . ?
HI C114 HJ 109.5 . . ?
C113 C114 HK 109.5 . . ?
HI C114 HK 109.5 . . ?
HJ C114 HK 109.5 . . ?
N25 C111 C112 117(2) . . ?
N25 C111 HL 108.1 . . ?
C112 C111 HL 108.1 . . ?
N25 C111 HM 108.1 . . ?
C112 C111 HM 108.1 . . ?
HL C111 HM 107.3 . . ?
C110 C109 N25 122(3) . . ?
C110 C109 HN 106.9 . . ?
N25 C109 HN 106.9 . . ?
C110 C109 HO 106.9 . . ?
N25 C109 HO 106.9 . . ?
HN C109 HO 106.7 . . ?
N25 C113 C114 129(3) . . ?
N25 C113 HP 105.0 . . ?
C114 C113 HP 105.0 . . ?
N25 C113 HQ 105.0 . . ?
C114 C113 HQ 105.0 . . ?
HP C113 HQ 105.8 . . ?
N25 C115 C116 131(3) . . ?
N25 C115 HR 104.5 . . ?
C116 C115 HR 104.5 . . ?
N25 C115 HS 104.5 . . ?
C116 C115 HS 104.5 . . ?
HR C115 HS 105.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Co1 N2 C6 -106.3(13) . . . . ?
N5 Co1 N2 C6 -46(3) . . . . ?
N1 Co1 N2 C6 -4.7(12) . . . . ?
N4 Co1 N2 C6 160.8(12) . . . . ?
N3 Co1 N2 C6 86.4(13) . . . . ?
N6 Co1 N2 C7 77.2(14) . . . . ?
N5 Co1 N2 C7 138(2) . . . . ?
N1 Co1 N2 C7 178.8(15) . . . . ?
N4 Co1 N2 C7 -15.7(14) . . . . ?
N3 Co1 N2 C7 -90.1(15) . . . . ?
N12 Co2 N10 C54 -173.0(14) . . . . ?
N11 Co2 N10 C54 -81.2(15) . . . . ?
N8 Co2 N10 C54 93.7(15) . . . . ?
N9 Co2 N10 C54 10.9(14) . . . . ?
N7 Co2 N10 C54 18(12) . . . . ?
N12 Co2 N10 C55 -15.7(14) . . . . ?
N11 Co2 N10 C55 76.1(14) . . . . ?
N8 Co2 N10 C55 -109.0(14) . . . . ?
N9 Co2 N10 C55 168.2(15) . . . . ?
N7 Co2 N10 C55 175(10) . . . . ?
N6 Co1 N3 C21 -30(3) . . . . ?
N5 Co1 N3 C21 -108.5(13) . . . . ?
N1 Co1 N3 C21 160.2(13) . . . . ?
N4 Co1 N3 C21 -5.9(12) . . . . ?
N2 Co1 N3 C21 80.8(13) . . . . ?
N6 Co1 N3 C22 139.8(19) . . . . ?
N5 Co1 N3 C22 61.5(11) . . . . ?
N1 Co1 N3 C22 -29.7(11) . . . . ?
N4 Co1 N3 C22 164.2(11) . . . . ?
N2 Co1 N3 C22 -109.1(11) . . . . ?
N18 Co3 N17 C97 52(18) . . . . ?
N13 Co3 N17 C97 -46(18) . . . . ?
N16 Co3 N17 C97 144(18) . . . . ?
N14 Co3 N17 C97 -31(19) . . . . ?
N15 Co3 N17 C97 -142(18) . . . . ?
N18 Co3 N14 C70 -99.7(17) . . . . ?
N17 Co3 N14 C70 -17(4) . . . . ?
N13 Co3 N14 C70 -1.3(16) . . . . ?
N16 Co3 N14 C70 169.3(16) . . . . ?
N15 Co3 N14 C70 92.7(17) . . . . ?
N18 Co3 N14 C71 82.3(17) . . . . ?
N17 Co3 N14 C71 165(2) . . . . ?
N13 Co3 N14 C71 -179.3(17) . . . . ?
N16 Co3 N14 C71 -8.7(17) . . . . ?
N15 Co3 N14 C71 -85.3(17) . . . . ?
N18 Co3 N13 C65 -96.1(9) . . . . ?
N17 Co3 N13 C65 -5.3(9) . . . . ?
N16 Co3 N13 C65 121(2) . . . . ?
N14 Co3 N13 C65 178.3(10) . . . . ?
N15 Co3 N13 C65 78.8(9) . . . . ?
N18 Co3 N13 C69 90.7(8) . . . . ?
N17 Co3 N13 C69 -178.5(8) . . . . ?
N16 Co3 N13 C69 -53(3) . . . . ?
N14 Co3 N13 C69 5.1(8) . . . . ?
N15 Co3 N13 C69 -94.4(7) . . . . ?
C69 N13 C65 C66 0.0 . . . . ?
Co3 N13 C65 C66 -172.8(10) . . . . ?
N13 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 N13 0.0 . . . . ?
C67 C68 C69 C70 -177.9(17) . . . . ?
C65 N13 C69 C68 0.0 . . . . ?
Co3 N13 C69 C68 173.7(9) . . . . ?
C65 N13 C69 C70 178.1(16) . . . . ?
Co3 N13 C69 C70 -8.2(15) . . . . ?
N18 Co3 N15 C86 -25(3) . . . . ?
N17 Co3 N15 C86 -95.7(14) . . . . ?
N13 Co3 N15 C86 175.6(13) . . . . ?
N16 Co3 N15 C86 3.2(13) . . . . ?
N14 Co3 N15 C86 97.2(14) . . . . ?
N18 Co3 N15 C87 140(2) . . . . ?
N17 Co3 N15 C87 69.6(16) . . . . ?
N13 Co3 N15 C87 -19.2(16) . . . . ?
N16 Co3 N15 C87 168.4(17) . . . . ?
N14 Co3 N15 C87 -97.5(16) . . . . ?
N11 Co2 N12 C99 10(10) . . . . ?
N10 Co2 N12 C99 100(10) . . . . ?
N8 Co2 N12 C99 -158(10) . . . . ?
N9 Co2 N12 C99 131(9) . . . . ?
N7 Co2 N12 C99 -80(10) . . . . ?
N12 Co2 N9 C49 145(4) . . . . ?
N11 Co2 N9 C49 -94.0(7) . . . . ?
N10 Co2 N9 C49 176.3(8) . . . . ?
N8 Co2 N9 C49 73.5(7) . . . . ?
N7 Co2 N9 C49 -3.3(8) . . . . ?
N12 Co2 N9 C53 -33(4) . . . . ?
N11 Co2 N9 C53 88.0(6) . . . . ?
N10 Co2 N9 C53 -1.7(7) . . . . ?
N8 Co2 N9 C53 -104.5(6) . . . . ?
N7 Co2 N9 C53 178.7(6) . . . . ?
C53 N9 C49 C50 0.0 . . . . ?
Co2 N9 C49 C50 -177.9(8) . . . . ?
N9 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 N9 0.0 . . . . ?
C51 C52 C53 C54 -174.2(15) . . . . ?
C49 N9 C53 C52 0.0 . . . . ?
Co2 N9 C53 C52 178.1(7) . . . . ?
C49 N9 C53 C54 174.7(13) . . . . ?
Co2 N9 C53 C54 -7.2(12) . . . . ?
N6 Co1 N4 C16 -8.7(7) . . . . ?
N5 Co1 N4 C16 -99.4(7) . . . . ?
N1 Co1 N4 C16 126.6(14) . . . . ?
N2 Co1 N4 C16 74.8(7) . . . . ?
N3 Co1 N4 C16 176.8(7) . . . . ?
N6 Co1 N4 C20 -173.4(6) . . . . ?
N5 Co1 N4 C20 95.9(6) . . . . ?
N1 Co1 N4 C20 -38.1(16) . . . . ?
N2 Co1 N4 C20 -89.9(6) . . . . ?
N3 Co1 N4 C20 12.1(6) . . . . ?
C20 N4 C16 C17 0.0 . . . . ?
Co1 N4 C16 C17 -163.5(8) . . . . ?
N4 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 N4 0.0 . . . . ?
C18 C19 C20 C21 -176.4(13) . . . . ?
C16 N4 C20 C19 0.0 . . . . ?
Co1 N4 C20 C19 165.9(7) . . . . ?
C16 N4 C20 C21 176.7(12) . . . . ?
Co1 N4 C20 C21 -17.4(11) . . . . ?
N12 Co2 N11 C103 52(5) . . . . ?
N10 Co2 N11 C103 -45(5) . . . . ?
N8 Co2 N11 C103 158(4) . . . . ?
N9 Co2 N11 C103 -122(5) . . . . ?
N7 Co2 N11 C103 138(5) . . . . ?
N18 Co3 N16 C81 -4.0(8) . . . . ?
N17 Co3 N16 C81 -95.0(9) . . . . ?
N13 Co3 N16 C81 140(2) . . . . ?
N14 Co3 N16 C81 83.6(9) . . . . ?
N15 Co3 N16 C81 -177.1(9) . . . . ?
N18 Co3 N16 C85 176.8(7) . . . . ?
N17 Co3 N16 C85 85.7(7) . . . . ?
N13 Co3 N16 C85 -40(3) . . . . ?
N14 Co3 N16 C85 -95.6(7) . . . . ?
N15 Co3 N16 C85 3.6(6) . . . . ?
C85 N16 C81 C82 0.0 . . . . ?
Co3 N16 C81 C82 -179.2(9) . . . . ?
N16 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 -170.2(14) . . . . ?
C83 C84 C85 N16 0.0 . . . . ?
C81 N16 C85 C86 170.9(13) . . . . ?
Co3 N16 C85 C86 -9.7(12) . . . . ?
C81 N16 C85 C84 0.0 . . . . ?
Co3 N16 C85 C84 179.3(8) . . . . ?
N12 Co2 N8 C33 -103.2(9) . . . . ?
N11 Co2 N8 C33 150(2) . . . . ?
N10 Co2 N8 C33 -5.4(10) . . . . ?
N9 Co2 N8 C33 69.7(9) . . . . ?
N7 Co2 N8 C33 171.4(9) . . . . ?
N12 Co2 N8 C37 79.9(7) . . . . ?
N11 Co2 N8 C37 -27(3) . . . . ?
N10 Co2 N8 C37 177.7(7) . . . . ?
N9 Co2 N8 C37 -107.2(7) . . . . ?
N7 Co2 N8 C37 -5.5(7) . . . . ?
C37 N8 C33 C34 0.0 . . . . ?
Co2 N8 C33 C34 -176.7(10) . . . . ?
N8 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 N8 0.0 . . . . ?
C35 C36 C37 C38 168.1(15) . . . . ?
C33 N8 C37 C36 0.0 . . . . ?
Co2 N8 C37 C36 177.2(8) . . . . ?
C33 N8 C37 C38 -168.4(15) . . . . ?
Co2 N8 C37 C38 8.8(13) . . . . ?
N6 Co1 N1 C1 -95.4(8) . . . . ?
N5 Co1 N1 C1 -5.1(8) . . . . ?
N4 Co1 N1 C1 130.1(13) . . . . ?
N2 Co1 N1 C1 -176.8(9) . . . . ?
N3 Co1 N1 C1 82.1(8) . . . . ?
N6 Co1 N1 C5 82.8(7) . . . . ?
N5 Co1 N1 C5 173.1(7) . . . . ?
N4 Co1 N1 C5 -51.7(16) . . . . ?
N2 Co1 N1 C5 1.4(7) . . . . ?
N3 Co1 N1 C5 -99.7(7) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Co1 N1 C1 C2 178.0(10) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 179.0(17) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C1 N1 C5 C6 -179.0(17) . . . . ?
Co1 N1 C5 C6 2.6(15) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Co1 N1 C5 C4 -178.4(8) . . . . ?
N5 Co1 N6 C98 74(4) . . . . ?
N1 Co1 N6 C98 165(4) . . . . ?
N4 Co1 N6 C98 -28(4) . . . . ?
N2 Co1 N6 C98 -117(4) . . . . ?
N3 Co1 N6 C98 -4(5) . . . . ?
N6 Co1 N5 C105 8(4) . . . . ?
N1 Co1 N5 C105 -92(4) . . . . ?
N4 Co1 N5 C105 101(4) . . . . ?
N2 Co1 N5 C105 -52(5) . . . . ?
N3 Co1 N5 C105 175(4) . . . . ?
N17 Co3 N18 C104 65(4) . . . . ?
N13 Co3 N18 C104 154(3) . . . . ?
N16 Co3 N18 C104 -32(4) . . . . ?
N14 Co3 N18 C104 -129(4) . . . . ?
N15 Co3 N18 C104 -5(5) . . . . ?
N12 Co2 N7 C38 -91.1(13) . . . . ?
N11 Co2 N7 C38 177.1(13) . . . . ?
N10 Co2 N7 C38 78(11) . . . . ?
N8 Co2 N7 C38 1.7(12) . . . . ?
N9 Co2 N7 C38 85.0(12) . . . . ?
N12 Co2 N7 C39 83.1(12) . . . . ?
N11 Co2 N7 C39 -8.7(12) . . . . ?
N10 Co2 N7 C39 -107(11) . . . . ?
N8 Co2 N7 C39 175.8(13) . . . . ?
N9 Co2 N7 C39 -100.9(12) . . . . ?
C55 C56 C57 C58 65(2) . . . . ?
C56 C57 C58 C59 -49(2) . . . . ?
C57 C58 C59 C64 19(2) . . . . ?
C57 C58 C59 C60 -165.4(12) . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C58 C59 C64 C63 175.8(16) . . . . ?
C60 C59 C64 C55 -177.5(14) . . . . ?
C58 C59 C64 C55 -1.6(18) . . . . ?
C59 C64 C63 C62 0.0 . . . . ?
C55 C64 C63 C62 177.7(13) . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C61 -176.4(14) . . . . ?
C100 Fe1 C101 N21 77(13) . . . . ?
C102 Fe1 C101 N21 166(13) . . . . ?
C99 Fe1 C101 N21 -12(13) . . . . ?
C98 Fe1 C101 N21 -140(17) . . . . ?
C97 Fe1 C101 N21 -106(13) . . . . ?
Co3 N18 C104 Fe2 35(13) . . . . ?
C106 Fe2 C104 N18 -108(11) . . . . ?
C105 Fe2 C104 N18 -50(10) . . . . ?
C103 Fe2 C104 N18 -145(10) . . . . ?
C107 Fe2 C104 N18 130(10) . . . . ?
C108 Fe2 C104 N18 36(10) . . . . ?
C55 N10 C54 C53 -177.4(15) . . . . ?
Co2 N10 C54 C53 -18(2) . . . . ?
C52 C53 C54 N10 -169.1(12) . . . . ?
N9 C53 C54 N10 16(2) . . . . ?
C39 N7 C38 C37 -171.9(14) . . . . ?
Co2 N7 C38 C37 3(2) . . . . ?
C36 C37 C38 N7 -176.2(12) . . . . ?
N8 C37 C38 N7 -8(2) . . . . ?
C70 N14 C71 C80 -121(2) . . . . ?
Co3 N14 C71 C80 57(2) . . . . ?
C70 N14 C71 C72 109(2) . . . . ?
Co3 N14 C71 C72 -74(2) . . . . ?
C38 N7 C39 C48 14(2) . . . . ?
Co2 N7 C39 C48 -160.1(10) . . . . ?
C38 N7 C39 C40 -108.7(16) . . . . ?
Co2 N7 C39 C40 77.5(15) . . . . ?
C76 C75 C80 C79 0.0 . . . . ?
C74 C75 C80 C79 177.3(14) . . . . ?
C76 C75 C80 C71 -178.9(14) . . . . ?
C74 C75 C80 C71 -1.5(16) . . . . ?
N14 C71 C80 C79 42.5(18) . . . . ?
C72 C71 C80 C79 167.6(12) . . . . ?
N14 C71 C80 C75 -138.6(13) . . . . ?
C72 C71 C80 C75 -13.5(19) . . . . ?
C75 C80 C79 C78 0.0 . . . . ?
C71 C80 C79 C78 178.9(14) . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C80 C75 C76 C77 0.0 . . . . ?
C74 C75 C76 C77 -177.3(15) . . . . ?
N7 C39 C40 C41 78.0(19) . . . . ?
C48 C39 C40 C41 -51(2) . . . . ?
C39 C40 C41 C42 64(2) . . . . ?
C40 C41 C42 C43 -48(2) . . . . ?
C87 N15 C86 C85 -176.2(19) . . . . ?
Co3 N15 C86 C85 -11(2) . . . . ?
C84 C85 C86 N15 -174.3(15) . . . . ?
N16 C85 C86 N15 15(2) . . . . ?
C41 C42 C43 C48 23(2) . . . . ?
C41 C42 C43 C44 -160.9(14) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C42 C43 C48 C47 176.2(16) . . . . ?
C44 C43 C48 C39 172.9(16) . . . . ?
C42 C43 C48 C39 -10.9(18) . . . . ?
N7 C39 C48 C47 73.9(17) . . . . ?
C40 C39 C48 C47 -163.4(12) . . . . ?
N7 C39 C48 C43 -99.3(14) . . . . ?
C40 C39 C48 C43 23(2) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C39 C48 C47 C46 -173.6(14) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C45 -176.0(17) . . . . ?
Co2 N11 C103 Fe2 -128(34) . . . . ?
C106 Fe2 C103 N11 -53(36) . . . . ?
C105 Fe2 C103 N11 37(36) . . . . ?
C107 Fe2 C103 N11 -146(36) . . . . ?
C104 Fe2 C103 N11 122(36) . . . . ?
C108 Fe2 C103 N11 155(32) . . . . ?
C106 Fe2 C108 N24 -140(9) . . . . ?
C105 Fe2 C108 N24 131(9) . . . . ?
C103 Fe2 C108 N24 13(26) . . . . ?
C107 Fe2 C108 N24 -46(9) . . . . ?
C104 Fe2 C108 N24 46(9) . . . . ?
C100 Fe1 C102 N19 -125(15) . . . . ?
C99 Fe1 C102 N19 -169(14) . . . . ?
C98 Fe1 C102 N19 -34(15) . . . . ?
C97 Fe1 C102 N19 51(15) . . . . ?
C101 Fe1 C102 N19 144(15) . . . . ?
C71 N14 C70 C69 175.2(18) . . . . ?
Co3 N14 C70 C69 -3(3) . . . . ?
C68 C69 C70 N14 -174.2(18) . . . . ?
N13 C69 C70 N14 8(3) . . . . ?
C4 C5 C6 N2 172.9(15) . . . . ?
N1 C5 C6 N2 -8(3) . . . . ?
C7 N2 C6 C5 -174.8(18) . . . . ?
Co1 N2 C6 C5 8(2) . . . . ?
C74 C73 C72 C71 -57(2) . . . . ?
N14 C71 C72 C73 174.2(16) . . . . ?
C80 C71 C72 C73 43(2) . . . . ?
C106 Fe2 C107 N23 56(13) . . . . ?
C105 Fe2 C107 N23 -136(15) . . . . ?
C103 Fe2 C107 N23 145(13) . . . . ?
C104 Fe2 C107 N23 -132(13) . . . . ?
C108 Fe2 C107 N23 -37(13) . . . . ?
C72 C73 C74 C75 42(2) . . . . ?
C80 C75 C74 C73 -13(2) . . . . ?
C76 C75 C74 C73 164.3(12) . . . . ?
C105 Fe2 C106 N22 -16(32) . . . . ?
C103 Fe2 C106 N22 78(32) . . . . ?
C107 Fe2 C106 N22 163(32) . . . . ?
C104 Fe2 C106 N22 41(34) . . . . ?
C108 Fe2 C106 N22 -103(32) . . . . ?
Co2 N12 C99 Fe1 42(14) . . . . ?
C100 Fe1 C99 N12 76(6) . . . . ?
C102 Fe1 C99 N12 119(20) . . . . ?
C98 Fe1 C99 N12 -15(6) . . . . ?
C97 Fe1 C99 N12 -100(6) . . . . ?
C101 Fe1 C99 N12 166(6) . . . . ?
C9 C10 C11 C32 5(3) . . . . ?
C9 C10 C11 C12 -175.8(18) . . . . ?
C12 C11 C32 C15 0.0 . . . . ?
C10 C11 C32 C15 179.2(18) . . . . ?
C12 C11 C32 C7 179.0(14) . . . . ?
C10 C11 C32 C7 -1.8(19) . . . . ?
C11 C32 C15 C14 0.0 . . . . ?
C7 C32 C15 C14 -179.0(14) . . . . ?
C32 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C32 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 -179.3(16) . . . . ?
C86 N15 C87 C96 28(3) . . . . ?
Co3 N15 C87 C96 -135.3(19) . . . . ?
C86 N15 C87 C88 -116(2) . . . . ?
Co3 N15 C87 C88 81(3) . . . . ?
C89 C88 C87 N15 92(3) . . . . ?
C89 C88 C87 C96 -53(4) . . . . ?
C87 C88 C89 C90 60(3) . . . . ?
C91 C90 C89 C88 -51(4) . . . . ?
Co1 N6 C98 Fe1 51(11) . . . . ?
C100 Fe1 C98 N6 105(8) . . . . ?
C102 Fe1 C98 N6 16(8) . . . . ?
C99 Fe1 C98 N6 -166(8) . . . . ?
C97 Fe1 C98 N6 -72(8) . . . . ?
C101 Fe1 C98 N6 -38(24) . . . . ?
C89 C90 C91 C96 28(4) . . . . ?
C89 C90 C91 C92 -156(2) . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C90 C91 C96 C95 177(2) . . . . ?
C92 C91 C96 C87 173(2) . . . . ?
C90 C91 C96 C87 -10(2) . . . . ?
N15 C87 C96 C95 52(3) . . . . ?
C88 C87 C96 C95 -164.0(19) . . . . ?
N15 C87 C96 C91 -122(2) . . . . ?
C88 C87 C96 C91 22(3) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C87 C96 C95 C94 -173(2) . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C90 C91 C92 C93 -177(2) . . . . ?
Co3 N17 C97 Fe1 -44(23) . . . . ?
C100 Fe1 C97 N17 -106(12) . . . . ?
C102 Fe1 C97 N17 -154(7) . . . . ?
C99 Fe1 C97 N17 28(8) . . . . ?
C98 Fe1 C97 N17 -64(7) . . . . ?
C101 Fe1 C97 N17 117(7) . . . . ?
C22 N3 C21 C20 -171.6(14) . . . . ?
Co1 N3 C21 C20 -2(2) . . . . ?
C19 C20 C21 N3 -169.9(13) . . . . ?
N4 C20 C21 N3 14(2) . . . . ?
C21 N3 C22 C31 32(2) . . . . ?
Co1 N3 C22 C31 -136.8(10) . . . . ?
C21 N3 C22 C23 -85.9(19) . . . . ?
Co1 N3 C22 C23 105.2(14) . . . . ?
C102 Fe1 C100 N20 118(9) . . . . ?
C99 Fe1 C100 N20 -64(9) . . . . ?
C98 Fe1 C100 N20 28(9) . . . . ?
C97 Fe1 C100 N20 71(14) . . . . ?
C101 Fe1 C100 N20 -153(9) . . . . ?
N3 C22 C23 C24 70.4(17) . . . . ?
C31 C22 C23 C24 -51.9(18) . . . . ?
C22 C23 C24 C25 65.9(19) . . . . ?
Co1 N5 C105 Fe2 136(8) . . . . ?
C106 Fe2 C105 N5 -28(9) . . . . ?
C103 Fe2 C105 N5 -117(9) . . . . ?
C107 Fe2 C105 N5 164(14) . . . . ?
C104 Fe2 C105 N5 160(10) . . . . ?
C108 Fe2 C105 N5 65(9) . . . . ?
C23 C24 C25 C26 -46(2) . . . . ?
C24 C25 C26 C31 19.1(19) . . . . ?
C24 C25 C26 C27 -165.9(12) . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C25 C26 C31 C30 174.9(13) . . . . ?
C27 C26 C31 C22 178.7(14) . . . . ?
C25 C26 C31 C22 -6.3(15) . . . . ?
N3 C22 C31 C26 -96.4(15) . . . . ?
C23 C22 C31 C26 22.1(18) . . . . ?
N3 C22 C31 C30 82.4(15) . . . . ?
C23 C22 C31 C30 -159.1(11) . . . . ?
C26 C31 C30 C29 0.0 . . . . ?
C22 C31 C30 C29 -178.9(12) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 -174.9(13) . . . . ?
C54 N10 C55 C64 12(2) . . . . ?
Co2 N10 C55 C64 -145.1(12) . . . . ?
C54 N10 C55 C56 -108.2(17) . . . . ?
Co2 N10 C55 C56 94.3(16) . . . . ?
C59 C64 C55 N10 -106.8(15) . . . . ?
C63 C64 C55 N10 75.6(17) . . . . ?
C59 C64 C55 C56 12.0(19) . . . . ?
C63 C64 C55 C56 -165.5(12) . . . . ?
C57 C56 C55 N10 87(2) . . . . ?
C57 C56 C55 C64 -40(2) . . . . ?
C6 N2 C7 C8 -80(2) . . . . ?
Co1 N2 C7 C8 96.4(17) . . . . ?
C6 N2 C7 C32 53(2) . . . . ?
Co1 N2 C7 C32 -131.3(13) . . . . ?
C15 C32 C7 N2 27(2) . . . . ?
C11 C32 C7 N2 -152.1(12) . . . . ?
C15 C32 C7 C8 155.4(15) . . . . ?
C11 C32 C7 C8 -24(2) . . . . ?
N2 C7 C8 C9 172.2(17) . . . . ?
C32 C7 C8 C9 40(2) . . . . ?
C11 C10 C9 C8 20(4) . . . . ?
C7 C8 C9 C10 -42(4) . . . . ?
C115 N25 C111 C112 178(3) . . . . ?
C109 N25 C111 C112 -48(4) . . . . ?
C113 N25 C111 C112 75(3) . . . . ?
C111 N25 C109 C110 -67(4) . . . . ?
C115 N25 C109 C110 70(4) . . . . ?
C113 N25 C109 C110 171(3) . . . . ?
C111 N25 C113 C114 48(4) . . . . ?
C115 N25 C113 C114 -70(4) . . . . ?
C109 N25 C113 C114 177(3) . . . . ?
C111 N25 C115 C116 -178(3) . . . . ?
C109 N25 C115 C116 44(5) . . . . ?
C113 N25 C115 C116 -67(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.180

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.068 0.926 0.024 25.1 7.5
2 -0.068 0.426 0.476 25.1 6.5
3 0.000 0.318 0.750 749.8 251.2
4 0.500 1.051 0.250 749.7 246.2
5 0.432 0.074 0.524 25.1 6.7
6 0.568 0.574 0.976 25.1 7.0
_platon_squeeze_details          
;
    Approximately 12.5 % of the unit cell volume comprises a large region of disordered solvent that could not be modeled as discrete atomic sites. We employed PLATON SQUEEZE to calculate the contribution to the diffraction from the solvent region and thereby produced a set of solvent-free diffraction intensities. SQUEEZE estimated a total count of 497.4 electrons per unit cell which were assigned to 5 EtOH molecules per cluster. 
;

_vrf_CHEMW03_1de                 
;
PROBLEM: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10   
RESPONSE: Arising from the use of SQUEEZE to remove the disordered solvent molecules and the resultant disparity in the calculated and reported formulae.
;

_vrf_RFACG01_1de                 
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: Arising from the weak diffraction data for the crystal after solvent release.
;

_vrf_RFACR01_1de                 
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: Arising from the weak diffraction data for the crystal after solvent release.
;

_vrf_PLAT082_1de                 
;
PROBLEM:  High R1 Value
RESPONSE: Arising from the weak diffraction data for the crystal after solvent release.
;

_vrf_PLAT084_1de                 
;
PROBLEM:  High wR2 Value (i.e. > 0.25) 
RESPONSE: Arising from the weak diffraction data for the crystal after solvent release.
;

_vrf_PLAT341_1de                 
;
PROBLEM:  Low Bond Precision on  C-C Bonds 
RESPONSE: Arising from the weak diffraction data for the crystal after solvent release.
;

