# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 1942109'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University
Czech Republic
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H33 Mn N7 O2),4(Cl O4),3(C H3 N O2)'
_chemical_formula_sum            'C61 H75 Cl4 Mn2 N17 O26'
_chemical_formula_weight         1714.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   13.8753(4)
_cell_length_b                   14.9584(4)
_cell_length_c                   18.8648(6)
_cell_angle_alpha                77.3590(10)
_cell_angle_beta                 76.2910(10)
_cell_angle_gamma                86.4830(10)
_cell_volume                     3711.50(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.2735
_cell_measurement_theta_max      27.2406

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.263
_exptl_absorpt_coefficient_mu    0.575
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'NoniusKappa+Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43364
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13083
_reflns_number_gt                10277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2018.1.0.3'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+5.9860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13083
_refine_ls_number_parameters     992
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.05256(3) 1.04283(3) 0.22986(2) 0.01511(12) Uani 1 1 d . . . . .
N11 N -0.04129(19) 0.91857(17) 0.27809(14) 0.0179(6) Uani 1 1 d . . . . .
N12 N 0.15476(19) 0.91092(17) 0.21669(14) 0.0190(6) Uani 1 1 d . . . . .
N13 N -0.11281(19) 1.08905(17) 0.27767(14) 0.0173(6) Uani 1 1 d . . . . .
N14 N 0.1471(2) 0.96711(19) 0.01793(15) 0.0238(6) Uani 1 1 d . . . . .
H14 H 0.1799 0.9249 -0.0047 0.029 Uiso 1 1 d R U . . .
N15 N 0.0556(2) 1.06570(18) 0.34333(14) 0.0190(6) Uani 1 1 d . . . . .
N16 N 0.0752(2) 1.03748(17) 0.10921(14) 0.0191(6) Uani 1 1 d . . . . .
N17 N -0.0249(2) 1.12113(19) 0.44161(15) 0.0243(6) Uani 1 1 d . . . . .
H17 H -0.0750 1.1442 0.4747 0.029 Uiso 1 1 d R U . . .
O11 O 0.21106(16) 1.09535(15) 0.19660(12) 0.0222(5) Uani 1 1 d . . . . .
O12 O 0.04684(16) 1.19819(15) 0.19117(12) 0.0220(5) Uani 1 1 d . . . . .
C11 C -0.1407(2) 0.9257(2) 0.28984(17) 0.0189(7) Uani 1 1 d . . . . .
C12 C -0.2007(3) 0.8499(2) 0.31983(19) 0.0251(8) Uani 1 1 d . . . . .
H12 H -0.2708 0.8558 0.3278 0.030 Uiso 1 1 calc R U . . .
C13 C -0.1561(3) 0.7650(2) 0.33798(19) 0.0276(8) Uani 1 1 d . . . . .
H13 H -0.1958 0.7118 0.3586 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0534(3) 0.7577(2) 0.32598(18) 0.0257(8) Uani 1 1 d . . . . .
H14A H -0.0220 0.7000 0.3382 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0022(2) 0.8364(2) 0.29591(17) 0.0199(7) Uani 1 1 d . . . . .
C16 C 0.1142(2) 0.8383(2) 0.28271(18) 0.0225(7) Uani 1 1 d . . . . .
H16A H 0.1329 0.8503 0.3272 0.027 Uiso 1 1 calc R U . . .
H16B H 0.1425 0.7780 0.2743 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2567(2) 0.9370(2) 0.2142(2) 0.0255(8) Uani 1 1 d . . . . .
H17A H 0.3041 0.8918 0.1936 0.031 Uiso 1 1 calc R U . . .
H17B H 0.2633 0.9351 0.2656 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2832(2) 1.0317(2) 0.1671(2) 0.0266(8) Uani 1 1 d . . . . .
H18A H 0.3505 1.0480 0.1690 0.032 Uiso 1 1 calc R U . . .
H18B H 0.2824 1.0333 0.1145 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2210(3) 1.1865(2) 0.1512(2) 0.0310(8) Uani 1 1 d . . . . .
H19A H 0.2171 1.1857 0.0997 0.037 Uiso 1 1 calc R U . . .
H19B H 0.2857 1.2125 0.1495 0.037 Uiso 1 1 calc R U . . .
C110 C 0.1371(3) 1.2428(2) 0.1865(2) 0.0314(8) Uani 1 1 d . . . . .
H11A H 0.1434 1.2468 0.2370 0.038 Uiso 1 1 calc R U . . .
H11B H 0.1380 1.3057 0.1558 0.038 Uiso 1 1 calc R U . . .
C111 C -0.0409(3) 1.2423(2) 0.2263(2) 0.0275(8) Uani 1 1 d . . . . .
H11C H -0.0499 1.3036 0.1955 0.033 Uiso 1 1 calc R U . . .
H11D H -0.0357 1.2498 0.2761 0.033 Uiso 1 1 calc R U . . .
C112 C -0.1266(2) 1.1815(2) 0.23340(19) 0.0239(7) Uani 1 1 d . . . . .
H11E H -0.1889 1.2091 0.2578 0.029 Uiso 1 1 calc R U . . .
H11F H -0.1324 1.1767 0.1831 0.029 Uiso 1 1 calc R U . . .
C113 C -0.1799(2) 1.0220(2) 0.26735(18) 0.0202(7) Uani 1 1 d . . . . .
H11G H -0.1841 1.0340 0.2144 0.024 Uiso 1 1 calc R U . . .
H11H H -0.2473 1.0284 0.2983 0.024 Uiso 1 1 calc R U . . .
C114 C 0.1473(3) 0.8830(2) 0.14764(18) 0.0235(7) Uani 1 1 d . . . . .
H11I H 0.0951 0.8362 0.1598 0.028 Uiso 1 1 calc R U . . .
H11J H 0.2111 0.8552 0.1260 0.028 Uiso 1 1 calc R U . . .
C115 C 0.1232(2) 0.9630(2) 0.09186(17) 0.0198(7) Uani 1 1 d . . . . .
C116 C 0.1136(2) 1.0499(2) -0.01672(18) 0.0218(7) Uani 1 1 d . . . . .
C117 C 0.1200(3) 1.0901(3) -0.09153(19) 0.0303(8) Uani 1 1 d . . . . .
H117 H 0.1526 1.0599 -0.1302 0.036 Uiso 1 1 calc R U . . .
C118 C 0.0770(3) 1.1752(3) -0.10695(19) 0.0303(8) Uani 1 1 d . . . . .
H118 H 0.0795 1.2043 -0.1574 0.036 Uiso 1 1 calc R U . . .
C119 C 0.0294(3) 1.2201(2) -0.0499(2) 0.0291(8) Uani 1 1 d . . . . .
H119 H -0.0005 1.2785 -0.0625 0.035 Uiso 1 1 calc R U . . .
C120 C 0.0253(3) 1.1808(2) 0.02425(19) 0.0247(7) Uani 1 1 d . . . . .
H120 H -0.0056 1.2120 0.0627 0.030 Uiso 1 1 calc R U . . .
C121 C 0.0677(2) 1.0945(2) 0.04090(17) 0.0197(7) Uani 1 1 d . . . . .
C122 C -0.1267(2) 1.0887(2) 0.35779(18) 0.0211(7) Uani 1 1 d . . . . .
H12A H -0.1624 1.0325 0.3876 0.025 Uiso 1 1 calc R U . . .
H12B H -0.1682 1.1421 0.3695 0.025 Uiso 1 1 calc R U . . .
C123 C -0.0306(2) 1.0921(2) 0.37960(17) 0.0183(7) Uani 1 1 d . . . . .
C124 C 0.1238(2) 1.0791(2) 0.38405(17) 0.0201(7) Uani 1 1 d . . . . .
C125 C 0.2259(3) 1.0645(2) 0.37223(19) 0.0253(8) Uani 1 1 d . . . . .
H125 H 0.2615 1.0405 0.3308 0.030 Uiso 1 1 calc R U . . .
C126 C 0.2739(3) 1.0861(2) 0.4224(2) 0.0293(8) Uani 1 1 d . . . . .
H126 H 0.3435 1.0764 0.4155 0.035 Uiso 1 1 calc R U . . .
C127 C 0.2221(3) 1.1219(2) 0.4834(2) 0.0312(9) Uani 1 1 d . . . . .
H127 H 0.2576 1.1367 0.5165 0.037 Uiso 1 1 calc R U . . .
C128 C 0.1209(3) 1.1362(3) 0.4968(2) 0.0320(9) Uani 1 1 d . . . . .
H128 H 0.0856 1.1599 0.5385 0.038 Uiso 1 1 calc R U . . .
C129 C 0.0733(3) 1.1144(2) 0.44601(18) 0.0225(7) Uani 1 1 d . . . . .
Mn2 Mn 0.54213(4) 0.54409(3) 0.23626(2) 0.01535(12) Uani 1 1 d . . . . .
N21 N 0.4234(2) 0.43923(17) 0.27442(14) 0.0181(6) Uani 1 1 d . . . . .
N22 N 0.61479(19) 0.39721(17) 0.26822(14) 0.0174(6) Uani 1 1 d . . . . .
N23 N 0.3863(2) 0.61942(18) 0.23434(15) 0.0210(6) Uani 1 1 d . . . . .
N24 N 0.5690(2) 0.53912(17) 0.34994(14) 0.0179(6) Uani 1 1 d . . . . .
N25 N 0.5332(2) 0.56721(18) 0.11719(14) 0.0206(6) Uani 1 1 d . . . . .
N26 N 0.6345(2) 0.45964(18) 0.44199(14) 0.0215(6) Uani 1 1 d . . . . .
H26 H 0.6651 0.4171 0.4709 0.026 Uiso 1 1 d R U . . .
N27 N 0.4536(2) 0.63464(19) 0.03016(15) 0.0267(7) Uani 1 1 d . . . . .
H27 H 0.4143 0.6681 0.0045 0.032 Uiso 1 1 d R U . . .
O21 O 0.70801(17) 0.56378(15) 0.19290(13) 0.0236(5) Uani 1 1 d . . . . .
O22 O 0.57258(17) 0.69722(15) 0.21371(13) 0.0243(5) Uani 1 1 d . . . . .
C21 C 0.3282(2) 0.4644(2) 0.29664(17) 0.0214(7) Uani 1 1 d . . . . .
C22 C 0.2526(3) 0.4004(3) 0.31983(18) 0.0279(8) Uani 1 1 d . . . . .
H22 H 0.1855 0.4188 0.3351 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2770(3) 0.3096(2) 0.32027(19) 0.0295(8) Uani 1 1 d . . . . .
H23 H 0.2265 0.2647 0.3366 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3753(3) 0.2837(2) 0.29683(18) 0.0262(8) Uani 1 1 d . . . . .
H24 H 0.3929 0.2215 0.2964 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4471(3) 0.3512(2) 0.27402(16) 0.0193(7) Uani 1 1 d . . . . .
C26 C 0.5561(3) 0.3324(2) 0.24652(18) 0.0218(7) Uani 1 1 d . . . . .
H26A H 0.5724 0.2686 0.2686 0.026 Uiso 1 1 calc R U . . .
H26B H 0.5724 0.3400 0.1915 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7195(3) 0.4021(2) 0.2259(2) 0.0280(8) Uani 1 1 d . . . . .
H27A H 0.7226 0.3971 0.1740 0.034 Uiso 1 1 calc R U . . .
H27B H 0.7571 0.3498 0.2488 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7670(3) 0.4905(2) 0.2252(2) 0.0286(8) Uani 1 1 d . . . . .
H28A H 0.7681 0.4951 0.2766 0.034 Uiso 1 1 calc R U . . .
H28B H 0.8361 0.4935 0.1950 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7413(3) 0.6532(2) 0.1925(2) 0.0350(9) Uani 1 1 d . . . . .
H29A H 0.8080 0.6650 0.1590 0.042 Uiso 1 1 calc R U . . .
H29B H 0.7450 0.6575 0.2434 0.042 Uiso 1 1 calc R U . . .
C210 C 0.6672(3) 0.7219(2) 0.1650(2) 0.0339(9) Uani 1 1 d . . . . .
H21A H 0.6848 0.7846 0.1662 0.041 Uiso 1 1 calc R U . . .
H21B H 0.6662 0.7200 0.1130 0.041 Uiso 1 1 calc R U . . .
C211 C 0.4916(3) 0.7558(2) 0.1955(2) 0.0314(9) Uani 1 1 d . . . . .
H21C H 0.4901 0.7610 0.1425 0.038 Uiso 1 1 calc R U . . .
H21D H 0.4987 0.8178 0.2039 0.038 Uiso 1 1 calc R U . . .
C212 C 0.3984(3) 0.7118(2) 0.2459(2) 0.0299(8) Uani 1 1 d . . . . .
H21E H 0.4007 0.7080 0.2985 0.036 Uiso 1 1 calc R U . . .
H21F H 0.3405 0.7504 0.2360 0.036 Uiso 1 1 calc R U . . .
C213 C 0.3123(3) 0.5655(2) 0.29629(19) 0.0257(8) Uani 1 1 d . . . . .
H21G H 0.2445 0.5840 0.2901 0.031 Uiso 1 1 calc R U . . .
H21H H 0.3189 0.5776 0.3444 0.031 Uiso 1 1 calc R U . . .
C214 C 0.6065(3) 0.3744(2) 0.34930(18) 0.0208(7) Uani 1 1 d . . . . .
H21I H 0.6641 0.3360 0.3601 0.025 Uiso 1 1 calc R U . . .
H21J H 0.5456 0.3383 0.3740 0.025 Uiso 1 1 calc R U . . .
C215 C 0.6028(2) 0.4583(2) 0.38032(17) 0.0188(7) Uani 1 1 d . . . . .
C216 C 0.5804(2) 0.5981(2) 0.39600(17) 0.0190(7) Uani 1 1 d . . . . .
C217 C 0.5588(3) 0.6910(2) 0.39192(18) 0.0237(7) Uani 1 1 d . . . . .
H217 H 0.5306 0.7260 0.3532 0.028 Uiso 1 1 calc R U . . .
C218 C 0.5798(3) 0.7304(2) 0.44622(19) 0.0270(8) Uani 1 1 d . . . . .
H218 H 0.5657 0.7937 0.4446 0.032 Uiso 1 1 calc R U . . .
C219 C 0.6214(3) 0.6797(2) 0.50354(19) 0.0276(8) Uani 1 1 d . . . . .
H219 H 0.6348 0.7093 0.5398 0.033 Uiso 1 1 calc R U . . .
C220 C 0.6433(3) 0.5879(2) 0.50838(19) 0.0283(8) Uani 1 1 d . . . . .
H220 H 0.6720 0.5533 0.5470 0.034 Uiso 1 1 calc R U . . .
C221 C 0.6215(2) 0.5481(2) 0.45417(17) 0.0207(7) Uani 1 1 d . . . . .
C222 C 0.3614(3) 0.6219(2) 0.16194(18) 0.0247(7) Uani 1 1 d . . . . .
H22A H 0.3300 0.6817 0.1456 0.030 Uiso 1 1 calc R U . . .
H22B H 0.3129 0.5733 0.1683 0.030 Uiso 1 1 calc R U . . .
C223 C 0.4503(3) 0.6084(2) 0.10360(18) 0.0223(7) Uani 1 1 d . . . . .
C224 C 0.5954(3) 0.5655(2) 0.04706(18) 0.0225(7) Uani 1 1 d . . . . .
C225 C 0.6893(3) 0.5292(3) 0.0269(2) 0.0317(8) Uani 1 1 d . . . . .
H225 H 0.7240 0.4996 0.0634 0.038 Uiso 1 1 calc R U . . .
C226 C 0.7315(3) 0.5376(3) -0.0490(2) 0.0366(9) Uani 1 1 d . . . . .
H226 H 0.7957 0.5127 -0.0645 0.044 Uiso 1 1 calc R U . . .
C227 C 0.6807(3) 0.5821(3) -0.1027(2) 0.0351(9) Uani 1 1 d . . . . .
H227 H 0.7118 0.5873 -0.1540 0.042 Uiso 1 1 calc R U . . .
C228 C 0.5875(3) 0.6182(3) -0.08367(19) 0.0331(9) Uani 1 1 d . . . . .
H228 H 0.5533 0.6484 -0.1204 0.040 Uiso 1 1 calc R U . . .
C229 C 0.5456(3) 0.6086(2) -0.00814(18) 0.0254(8) Uani 1 1 d . . . . .
Cl1 Cl 0.24969(7) 0.75248(7) -0.05372(5) 0.0366(2) Uani 1 1 d . . . . .
O11A O 0.1871(3) 0.6932(2) -0.07205(19) 0.0576(9) Uani 1 1 d . . . . .
O12A O 0.2357(3) 0.7391(3) 0.02522(16) 0.0631(10) Uani 1 1 d . . . . .
O13A O 0.2264(2) 0.84633(19) -0.08381(15) 0.0413(7) Uani 1 1 d . . . . .
O14A O 0.3514(2) 0.7321(2) -0.08493(17) 0.0563(9) Uani 1 1 d . . . . .
Cl2 Cl 0.46370(7) 0.01492(7) 0.71850(5) 0.0368(2) Uani 1 1 d . . . . .
O21A O 0.5522(3) 0.0524(4) 0.7215(3) 0.0986(16) Uani 1 1 d . . . . .
O22A O 0.4445(2) 0.0361(2) 0.64503(16) 0.0531(8) Uani 1 1 d . . . . .
O23A O 0.4679(5) -0.0812(2) 0.7430(2) 0.1095(19) Uani 1 1 d . . . . .
O24A O 0.3856(2) 0.0516(3) 0.76831(18) 0.0592(9) Uani 1 1 d . . . . .
Cl3 Cl 0.75265(8) 0.24661(7) 0.54537(5) 0.0393(2) Uani 1 1 d . . . . .
O31A O 0.7276(3) 0.2317(3) 0.47921(19) 0.0731(11) Uani 1 1 d . . . . .
O32A O 0.7003(3) 0.1844(2) 0.60979(18) 0.0679(11) Uani 1 1 d . . . . .
O33A O 0.7259(2) 0.33882(19) 0.55180(16) 0.0484(8) Uani 1 1 d . . . . .
O34A O 0.8576(2) 0.2333(2) 0.53818(18) 0.0595(9) Uani 1 1 d . . . . .
Cl4A Cl 1.0575(4) 0.5761(4) 0.2248(3) 0.0404(8) Uani 0.661(4) 1 d D . P A 1
O42A O 1.1116(6) 0.6631(4) 0.1991(5) 0.0766(8) Uani 0.661(4) 1 d D . P A 1
O41A O 1.0523(4) 0.5516(4) 0.3035(3) 0.0766(8) Uani 0.661(4) 1 d D . P A 1
O43A O 1.1156(5) 0.5077(4) 0.1979(4) 0.0766(8) Uani 0.661(4) 1 d D . P A 1
O44A O 0.9650(4) 0.6031(4) 0.2121(4) 0.0766(8) Uani 0.661(4) 1 d D . P A 1
N1S N 0.4143(2) -0.13148(19) 0.58624(16) 0.0244(6) Uani 1 1 d . . . . .
N2S N 0.9392(3) 0.3782(3) 0.3893(2) 0.0567(10) Uani 1 1 d . . . . .
N3S N 0.4564(3) -0.1012(3) 0.98843(19) 0.0442(9) Uani 1 1 d . . . . .
C1S C 0.3896(3) -0.0633(3) 0.5242(2) 0.0420(10) Uani 1 1 d . . . . .
H1SA H 0.3258 -0.0785 0.5162 0.063 Uiso 1 1 calc R U . . .
H1SB H 0.4414 -0.0634 0.4787 0.063 Uiso 1 1 calc R U . . .
H1SC H 0.3850 -0.0024 0.5361 0.063 Uiso 1 1 calc R U . . .
C2S C 0.9333(6) 0.4431(5) 0.4383(4) 0.117(3) Uani 1 1 d . . . . .
H2SA H 0.9061 0.4123 0.4901 0.175 Uiso 1 1 calc R U . . .
H2SB H 0.8901 0.4948 0.4238 0.175 Uiso 1 1 calc R U . . .
H2SC H 0.9998 0.4657 0.4337 0.175 Uiso 1 1 calc R U . . .
C3S C 0.4298(4) -0.0489(4) 0.9195(3) 0.0638(14) Uani 1 1 d . . . . .
H3SA H 0.4751 0.0027 0.8972 0.096 Uiso 1 1 calc R U . . .
H3SB H 0.3616 -0.0257 0.9316 0.096 Uiso 1 1 calc R U . . .
H3SC H 0.4351 -0.0890 0.8840 0.096 Uiso 1 1 calc R U . . .
O1S O 0.50117(19) -0.15951(18) 0.57962(15) 0.0353(6) Uani 1 1 d . . . . .
O2S O 0.34904(19) -0.15950(17) 0.64042(14) 0.0329(6) Uani 1 1 d . . . . .
O3S O 0.8694(3) 0.3723(3) 0.3621(2) 0.0857(13) Uani 1 1 d . . . . .
O4S O 1.0142(3) 0.3309(2) 0.3780(2) 0.0687(10) Uani 1 1 d . . . . .
O5S O 0.5323(3) -0.1425(3) 0.9843(2) 0.0926(14) Uani 1 1 d . . . . .
O6S O 0.3964(3) -0.1035(3) 1.0466(2) 0.0958(15) Uani 1 1 d . . . . .
Cl4B Cl 1.0527(9) 0.5695(8) 0.2103(6) 0.0404(8) Uani 0.339(4) 1 d D . P A 2
O44B O 1.0250(8) 0.5760(7) 0.1411(6) 0.0766(8) Uani 0.339(4) 1 d D . P A 2
O41B O 0.9602(8) 0.5690(7) 0.2652(6) 0.0766(8) Uani 0.339(4) 1 d D . P A 2
O42B O 1.1203(11) 0.6384(7) 0.2033(10) 0.0766(8) Uani 0.339(4) 1 d D . P A 2
O43B O 1.0826(9) 0.4788(7) 0.2285(7) 0.0766(8) Uani 0.339(4) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N11 2.230(3) . ?
Mn1 N16 2.241(3) . ?
Mn1 N15 2.251(3) . ?
Mn1 O11 2.278(2) . ?
Mn1 O12 2.281(2) . ?
Mn1 N13 2.378(3) . ?
Mn1 N12 2.381(3) . ?
N11 C11 1.346(4) . ?
N11 C15 1.346(4) . ?
N12 C17 1.478(4) . ?
N12 C114 1.480(4) . ?
N12 C16 1.483(4) . ?
N13 C122 1.476(4) . ?
N13 C112 1.478(4) . ?
N13 C113 1.482(4) . ?
N14 C115 1.343(4) . ?
N14 C116 1.378(4) . ?
N14 H14 0.8824 . ?
N15 C123 1.314(4) . ?
N15 C124 1.400(4) . ?
N16 C115 1.325(4) . ?
N16 C121 1.403(4) . ?
N17 C123 1.354(4) . ?
N17 C129 1.381(4) . ?
N17 H17 0.9228 . ?
O11 C19 1.438(4) . ?
O11 C18 1.439(4) . ?
O12 C110 1.431(4) . ?
O12 C111 1.438(4) . ?
C11 C12 1.382(5) . ?
C11 C113 1.515(4) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.516(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.512(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C110 1.506(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.505(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.490(5) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C116 C117 1.391(5) . ?
C116 C121 1.403(4) . ?
C117 C118 1.374(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.403(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.384(5) . ?
C119 H119 0.9500 . ?
C120 C121 1.389(5) . ?
C120 H120 0.9500 . ?
C122 C123 1.492(4) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C124 C125 1.392(5) . ?
C124 C129 1.404(5) . ?
C125 C126 1.379(5) . ?
C125 H125 0.9500 . ?
C126 C127 1.399(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.379(5) . ?
C127 H127 0.9500 . ?
C128 C129 1.386(5) . ?
C128 H128 0.9500 . ?
Mn2 N21 2.226(3) . ?
Mn2 N25 2.229(3) . ?
Mn2 N24 2.247(3) . ?
Mn2 O21 2.267(2) . ?
Mn2 O22 2.283(2) . ?
Mn2 N22 2.376(3) . ?
Mn2 N23 2.380(3) . ?
N21 C25 1.338(4) . ?
N21 C21 1.344(4) . ?
N22 C214 1.470(4) . ?
N22 C27 1.480(4) . ?
N22 C26 1.483(4) . ?
N23 C212 1.471(4) . ?
N23 C222 1.479(4) . ?
N23 C213 1.481(4) . ?
N24 C215 1.328(4) . ?
N24 C216 1.406(4) . ?
N25 C223 1.325(4) . ?
N25 C224 1.402(4) . ?
N26 C215 1.342(4) . ?
N26 C221 1.386(4) . ?
N26 H26 0.8978 . ?
N27 C223 1.345(4) . ?
N27 C229 1.388(5) . ?
N27 H27 0.8758 . ?
O21 C29 1.439(4) . ?
O21 C28 1.441(4) . ?
O22 C210 1.430(4) . ?
O22 C211 1.442(4) . ?
C21 C22 1.389(5) . ?
C21 C213 1.514(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.508(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.509(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C210 1.506(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.502(5) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 C215 1.491(4) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C216 C217 1.393(5) . ?
C216 C221 1.404(5) . ?
C217 C218 1.381(5) . ?
C217 H217 0.9500 . ?
C218 C219 1.400(5) . ?
C218 H218 0.9500 . ?
C219 C220 1.377(5) . ?
C219 H219 0.9500 . ?
C220 C221 1.388(5) . ?
C220 H220 0.9500 . ?
C222 C223 1.481(5) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C224 C225 1.381(5) . ?
C224 C229 1.404(5) . ?
C225 C226 1.393(5) . ?
C225 H225 0.9500 . ?
C226 C227 1.397(6) . ?
C226 H226 0.9500 . ?
C227 C228 1.369(6) . ?
C227 H227 0.9500 . ?
C228 C229 1.385(5) . ?
C228 H228 0.9500 . ?
Cl1 O11A 1.425(3) . ?
Cl1 O12A 1.426(3) . ?
Cl1 O14A 1.436(3) . ?
Cl1 O13A 1.442(3) . ?
Cl2 O21A 1.399(4) . ?
Cl2 O23A 1.413(4) . ?
Cl2 O24A 1.424(3) . ?
Cl2 O22A 1.437(3) . ?
Cl3 O32A 1.428(3) . ?
Cl3 O33A 1.430(3) . ?
Cl3 O34A 1.435(3) . ?
Cl3 O31A 1.437(3) . ?
Cl4A O43A 1.374(7) . ?
Cl4A O44A 1.381(7) . ?
Cl4A O41A 1.434(7) . ?
Cl4A O42A 1.471(7) . ?
N1S O2S 1.208(4) . ?
N1S O1S 1.239(4) . ?
N1S C1S 1.468(5) . ?
N2S O3S 1.214(6) . ?
N2S O4S 1.224(5) . ?
N2S C2S 1.467(7) . ?
N3S O5S 1.182(5) . ?
N3S O6S 1.206(5) . ?
N3S C3S 1.479(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
Cl4B O43B 1.387(12) . ?
Cl4B O44B 1.428(12) . ?
Cl4B O41B 1.445(12) . ?
Cl4B O42B 1.401(12) . ?

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
N11 Mn1 N16 97.83(9) . . ?
N11 Mn1 N15 92.62(9) . . ?
N16 Mn1 N15 168.95(10) . . ?
N11 Mn1 O11 144.36(9) . . ?
N16 Mn1 O11 84.98(9) . . ?
N15 Mn1 O11 84.43(9) . . ?
N11 Mn1 O12 143.50(9) . . ?
N16 Mn1 O12 86.19(9) . . ?
N15 Mn1 O12 87.54(9) . . ?
O11 Mn1 O12 72.00(8) . . ?
N11 Mn1 N13 70.99(9) . . ?
N16 Mn1 N13 110.42(9) . . ?
N15 Mn1 N13 76.39(9) . . ?
O11 Mn1 N13 141.09(9) . . ?
O12 Mn1 N13 73.63(8) . . ?
N11 Mn1 N12 71.54(9) . . ?
N16 Mn1 N12 75.60(9) . . ?
N15 Mn1 N12 104.57(9) . . ?
O11 Mn1 N12 74.89(8) . . ?
O12 Mn1 N12 143.34(9) . . ?
N13 Mn1 N12 142.52(9) . . ?
C11 N11 C15 120.2(3) . . ?
C11 N11 Mn1 120.3(2) . . ?
C15 N11 Mn1 119.5(2) . . ?
C17 N12 C114 112.2(3) . . ?
C17 N12 C16 112.7(3) . . ?
C114 N12 C16 110.0(3) . . ?
C17 N12 Mn1 106.68(18) . . ?
C114 N12 Mn1 108.74(19) . . ?
C16 N12 Mn1 106.17(18) . . ?
C122 N13 C112 112.1(2) . . ?
C122 N13 C113 110.1(2) . . ?
C112 N13 C113 111.3(3) . . ?
C122 N13 Mn1 109.24(19) . . ?
C112 N13 Mn1 106.52(18) . . ?
C113 N13 Mn1 107.29(18) . . ?
C115 N14 C116 108.0(3) . . ?
C115 N14 H14 126.3 . . ?
C116 N14 H14 125.7 . . ?
C123 N15 C124 105.3(3) . . ?
C123 N15 Mn1 113.1(2) . . ?
C124 N15 Mn1 140.0(2) . . ?
C115 N16 C121 105.5(3) . . ?
C115 N16 Mn1 113.7(2) . . ?
C121 N16 Mn1 139.9(2) . . ?
C123 N17 C129 107.4(3) . . ?
C123 N17 H17 128.3 . . ?
C129 N17 H17 124.3 . . ?
C19 O11 C18 113.3(3) . . ?
C19 O11 Mn1 113.42(19) . . ?
C18 O11 Mn1 113.70(19) . . ?
C110 O12 C111 113.9(3) . . ?
C110 O12 Mn1 113.97(19) . . ?
C111 O12 Mn1 115.27(18) . . ?
N11 C11 C12 121.5(3) . . ?
N11 C11 C113 114.8(3) . . ?
C12 C11 C113 123.7(3) . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
N11 C15 C14 121.3(3) . . ?
N11 C15 C16 114.9(3) . . ?
C14 C15 C16 123.7(3) . . ?
N12 C16 C15 109.8(3) . . ?
N12 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N12 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N12 C17 C18 112.5(3) . . ?
N12 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N12 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O11 C18 C17 107.9(3) . . ?
O11 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
O11 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O11 C19 C110 106.8(3) . . ?
O11 C19 H19A 110.4 . . ?
C110 C19 H19A 110.4 . . ?
O11 C19 H19B 110.4 . . ?
C110 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
O12 C110 C19 107.1(3) . . ?
O12 C110 H11A 110.3 . . ?
C19 C110 H11A 110.3 . . ?
O12 C110 H11B 110.3 . . ?
C19 C110 H11B 110.3 . . ?
H11A C110 H11B 108.5 . . ?
O12 C111 C112 106.6(3) . . ?
O12 C111 H11C 110.4 . . ?
C112 C111 H11C 110.4 . . ?
O12 C111 H11D 110.4 . . ?
C112 C111 H11D 110.4 . . ?
H11C C111 H11D 108.6 . . ?
N13 C112 C111 111.0(3) . . ?
N13 C112 H11E 109.4 . . ?
C111 C112 H11E 109.4 . . ?
N13 C112 H11F 109.4 . . ?
C111 C112 H11F 109.4 . . ?
H11E C112 H11F 108.0 . . ?
N13 C113 C11 109.6(3) . . ?
N13 C113 H11G 109.7 . . ?
C11 C113 H11G 109.7 . . ?
N13 C113 H11H 109.7 . . ?
C11 C113 H11H 109.7 . . ?
H11G C113 H11H 108.2 . . ?
N12 C114 C115 111.0(3) . . ?
N12 C114 H11I 109.4 . . ?
C115 C114 H11I 109.4 . . ?
N12 C114 H11J 109.4 . . ?
C115 C114 H11J 109.4 . . ?
H11I C114 H11J 108.0 . . ?
N16 C115 N14 112.4(3) . . ?
N16 C115 C114 124.2(3) . . ?
N14 C115 C114 123.4(3) . . ?
N14 C116 C117 132.2(3) . . ?
N14 C116 C121 105.7(3) . . ?
C117 C116 C121 122.1(3) . . ?
C118 C117 C116 117.0(3) . . ?
C118 C117 H117 121.5 . . ?
C116 C117 H117 121.5 . . ?
C117 C118 C119 121.6(3) . . ?
C117 C118 H118 119.2 . . ?
C119 C118 H118 119.2 . . ?
C120 C119 C118 121.1(3) . . ?
C120 C119 H119 119.4 . . ?
C118 C119 H119 119.4 . . ?
C119 C120 C121 118.1(3) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C120 C121 C116 120.1(3) . . ?
C120 C121 N16 131.5(3) . . ?
C116 C121 N16 108.4(3) . . ?
N13 C122 C123 112.4(3) . . ?
N13 C122 H12A 109.1 . . ?
C123 C122 H12A 109.1 . . ?
N13 C122 H12B 109.1 . . ?
C123 C122 H12B 109.1 . . ?
H12A C122 H12B 107.9 . . ?
N15 C123 N17 113.0(3) . . ?
N15 C123 C122 124.9(3) . . ?
N17 C123 C122 122.1(3) . . ?
C125 C124 N15 131.5(3) . . ?
C125 C124 C129 119.6(3) . . ?
N15 C124 C129 108.9(3) . . ?
C126 C125 C124 118.0(3) . . ?
C126 C125 H125 121.0 . . ?
C124 C125 H125 121.0 . . ?
C125 C126 C127 121.3(3) . . ?
C125 C126 H126 119.3 . . ?
C127 C126 H126 119.3 . . ?
C128 C127 C126 121.8(3) . . ?
C128 C127 H127 119.1 . . ?
C126 C127 H127 119.1 . . ?
C127 C128 C129 116.4(3) . . ?
C127 C128 H128 121.8 . . ?
C129 C128 H128 121.8 . . ?
N17 C129 C128 131.8(3) . . ?
N17 C129 C124 105.4(3) . . ?
C128 C129 C124 122.8(3) . . ?
N21 Mn2 N25 93.43(10) . . ?
N21 Mn2 N24 95.78(9) . . ?
N25 Mn2 N24 170.76(10) . . ?
N21 Mn2 O21 143.49(9) . . ?
N25 Mn2 O21 86.67(9) . . ?
N24 Mn2 O21 86.32(9) . . ?
N21 Mn2 O22 144.20(9) . . ?
N25 Mn2 O22 86.44(9) . . ?
N24 Mn2 O22 85.70(9) . . ?
O21 Mn2 O22 72.29(8) . . ?
N21 Mn2 N22 70.94(9) . . ?
N25 Mn2 N22 107.92(9) . . ?
N24 Mn2 N22 75.88(9) . . ?
O21 Mn2 N22 74.33(8) . . ?
O22 Mn2 N22 142.67(9) . . ?
N21 Mn2 N23 71.30(9) . . ?
N25 Mn2 N23 76.05(10) . . ?
N24 Mn2 N23 106.33(9) . . ?
O21 Mn2 N23 142.83(9) . . ?
O22 Mn2 N23 73.98(9) . . ?
N22 Mn2 N23 142.20(9) . . ?
C25 N21 C21 120.2(3) . . ?
C25 N21 Mn2 119.6(2) . . ?
C21 N21 Mn2 120.2(2) . . ?
C214 N22 C27 111.9(3) . . ?
C214 N22 C26 110.3(2) . . ?
C27 N22 C26 112.6(2) . . ?
C214 N22 Mn2 108.71(18) . . ?
C27 N22 Mn2 107.22(19) . . ?
C26 N22 Mn2 105.90(18) . . ?
C212 N23 C222 112.0(3) . . ?
C212 N23 C213 112.1(3) . . ?
C222 N23 C213 110.6(3) . . ?
C212 N23 Mn2 105.7(2) . . ?
C222 N23 Mn2 109.50(19) . . ?
C213 N23 Mn2 106.68(19) . . ?
C215 N24 C216 104.9(3) . . ?
C215 N24 Mn2 113.2(2) . . ?
C216 N24 Mn2 140.4(2) . . ?
C223 N25 C224 105.8(3) . . ?
C223 N25 Mn2 114.0(2) . . ?
C224 N25 Mn2 139.2(2) . . ?
C215 N26 C221 107.5(3) . . ?
C215 N26 H26 132.0 . . ?
C221 N26 H26 120.2 . . ?
C223 N27 C229 107.6(3) . . ?
C223 N27 H27 133.5 . . ?
C229 N27 H27 118.4 . . ?
C29 O21 C28 113.0(3) . . ?
C29 O21 Mn2 114.0(2) . . ?
C28 O21 Mn2 114.09(19) . . ?
C210 O22 C211 114.6(3) . . ?
C210 O22 Mn2 112.79(19) . . ?
C211 O22 Mn2 114.53(19) . . ?
N21 C21 C22 121.2(3) . . ?
N21 C21 C213 114.6(3) . . ?
C22 C21 C213 124.1(3) . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
N21 C25 C24 121.5(3) . . ?
N21 C25 C26 114.9(3) . . ?
C24 C25 C26 123.5(3) . . ?
N22 C26 C25 109.2(2) . . ?
N22 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N22 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N22 C27 C28 111.7(3) . . ?
N22 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N22 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
O21 C28 C27 106.7(3) . . ?
O21 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O21 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O21 C29 C210 107.2(3) . . ?
O21 C29 H29A 110.3 . . ?
C210 C29 H29A 110.3 . . ?
O21 C29 H29B 110.3 . . ?
C210 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
O22 C210 C29 106.7(3) . . ?
O22 C210 H21A 110.4 . . ?
C29 C210 H21A 110.4 . . ?
O22 C210 H21B 110.4 . . ?
C29 C210 H21B 110.4 . . ?
H21A C210 H21B 108.6 . . ?
O22 C211 C212 106.3(3) . . ?
O22 C211 H21C 110.5 . . ?
C212 C211 H21C 110.5 . . ?
O22 C211 H21D 110.5 . . ?
C212 C211 H21D 110.5 . . ?
H21C C211 H21D 108.7 . . ?
N23 C212 C211 111.4(3) . . ?
N23 C212 H21E 109.3 . . ?
C211 C212 H21E 109.3 . . ?
N23 C212 H21F 109.3 . . ?
C211 C212 H21F 109.3 . . ?
H21E C212 H21F 108.0 . . ?
N23 C213 C21 109.7(3) . . ?
N23 C213 H21G 109.7 . . ?
C21 C213 H21G 109.7 . . ?
N23 C213 H21H 109.7 . . ?
C21 C213 H21H 109.7 . . ?
H21G C213 H21H 108.2 . . ?
N22 C214 C215 111.6(3) . . ?
N22 C214 H21I 109.3 . . ?
C215 C214 H21I 109.3 . . ?
N22 C214 H21J 109.3 . . ?
C215 C214 H21J 109.3 . . ?
H21I C214 H21J 108.0 . . ?
N24 C215 N26 113.2(3) . . ?
N24 C215 C214 123.9(3) . . ?
N26 C215 C214 122.9(3) . . ?
C217 C216 C221 119.9(3) . . ?
C217 C216 N24 131.4(3) . . ?
C221 C216 N24 108.8(3) . . ?
C218 C217 C216 117.5(3) . . ?
C218 C217 H217 121.2 . . ?
C216 C217 H217 121.2 . . ?
C217 C218 C219 121.9(3) . . ?
C217 C218 H218 119.1 . . ?
C219 C218 H218 119.1 . . ?
C220 C219 C218 121.3(3) . . ?
C220 C219 H219 119.3 . . ?
C218 C219 H219 119.3 . . ?
C219 C220 C221 116.8(3) . . ?
C219 C220 H220 121.6 . . ?
C221 C220 H220 121.6 . . ?
N26 C221 C220 131.8(3) . . ?
N26 C221 C216 105.6(3) . . ?
C220 C221 C216 122.6(3) . . ?
N23 C222 C223 112.0(3) . . ?
N23 C222 H22A 109.2 . . ?
C223 C222 H22A 109.2 . . ?
N23 C222 H22B 109.2 . . ?
C223 C222 H22B 109.2 . . ?
H22A C222 H22B 107.9 . . ?
N25 C223 N27 112.6(3) . . ?
N25 C223 C222 124.5(3) . . ?
N27 C223 C222 122.9(3) . . ?
C225 C224 N25 131.6(3) . . ?
C225 C224 C229 120.0(3) . . ?
N25 C224 C229 108.4(3) . . ?
C224 C225 C226 117.7(4) . . ?
C224 C225 H225 121.1 . . ?
C226 C225 H225 121.1 . . ?
C225 C226 C227 121.0(4) . . ?
C225 C226 H226 119.5 . . ?
C227 C226 H226 119.5 . . ?
C228 C227 C226 122.0(3) . . ?
C228 C227 H227 119.0 . . ?
C226 C227 H227 119.0 . . ?
C227 C228 C229 116.7(4) . . ?
C227 C228 H228 121.7 . . ?
C229 C228 H228 121.7 . . ?
C228 C229 N27 131.8(3) . . ?
C228 C229 C224 122.6(4) . . ?
N27 C229 C224 105.6(3) . . ?
O11A Cl1 O12A 110.5(2) . . ?
O11A Cl1 O14A 109.1(2) . . ?
O12A Cl1 O14A 108.58(19) . . ?
O11A Cl1 O13A 109.24(18) . . ?
O12A Cl1 O13A 109.35(19) . . ?
O14A Cl1 O13A 110.05(19) . . ?
O21A Cl2 O23A 108.9(3) . . ?
O21A Cl2 O24A 107.0(2) . . ?
O23A Cl2 O24A 109.4(3) . . ?
O21A Cl2 O22A 113.0(3) . . ?
O23A Cl2 O22A 109.2(2) . . ?
O24A Cl2 O22A 109.27(19) . . ?
O32A Cl3 O33A 109.80(19) . . ?
O32A Cl3 O34A 109.8(2) . . ?
O33A Cl3 O34A 109.9(2) . . ?
O32A Cl3 O31A 110.5(2) . . ?
O33A Cl3 O31A 108.1(2) . . ?
O34A Cl3 O31A 108.8(2) . . ?
O43A Cl4A O44A 125.8(5) . . ?
O43A Cl4A O41A 103.2(5) . . ?
O44A Cl4A O41A 110.2(5) . . ?
O43A Cl4A O42A 109.7(5) . . ?
O44A Cl4A O42A 101.6(5) . . ?
O41A Cl4A O42A 104.9(5) . . ?
O2S N1S O1S 123.0(3) . . ?
O2S N1S C1S 119.0(3) . . ?
O1S N1S C1S 118.1(3) . . ?
O3S N2S O4S 122.2(5) . . ?
O3S N2S C2S 119.2(6) . . ?
O4S N2S C2S 118.6(6) . . ?
O5S N3S O6S 122.7(4) . . ?
O5S N3S C3S 119.5(4) . . ?
O6S N3S C3S 117.7(4) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C3S H3SA 109.5 . . ?
N3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O43B Cl4B O44B 103.7(9) . . ?
O43B Cl4B O41B 100.7(11) . . ?
O44B Cl4B O41B 105.2(9) . . ?
O43B Cl4B O42B 118.5(10) . . ?
O44B Cl4B O42B 109.9(12) . . ?
O41B Cl4B O42B 117.2(10) . . ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.076



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

data_02
_database_code_depnum_ccdc_archive 'CCDC 1942110'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University
Czech Republic
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H33 Fe N7 O2),4(Cl O4),3(C H3 N O2)'
_chemical_formula_sum            'C61 H75 Cl4 Fe2 N17 O26'
_chemical_formula_weight         1715.88

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'
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'

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

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

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

_cell_length_a                   13.8335(4)
_cell_length_b                   14.9487(4)
_cell_length_c                   18.7892(5)
_cell_angle_alpha                77.1470(10)
_cell_angle_beta                 76.1020(10)
_cell_angle_gamma                86.4130(10)
_cell_volume                     3677.05(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.2863
_cell_measurement_theta_max      27.5482

_exptl_crystal_description       prism
_exptl_crystal_colour            green-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.623
_exptl_crystal_size_mid          0.519
_exptl_crystal_size_min          0.416
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'NoniusKappa+Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49826
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.143
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12969
_reflns_number_gt                11566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2018.1.0.3'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+9.3405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12969
_refine_ls_number_parameters     992
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05378(3) 1.04160(3) 0.23051(2) 0.01612(12) Uani 1 1 d . . . . .
N11 N -0.03891(19) 0.91994(17) 0.27806(14) 0.0189(5) Uani 1 1 d . . . . .
N12 N 0.15540(19) 0.91255(18) 0.21879(15) 0.0207(5) Uani 1 1 d . . . . .
N13 N -0.10987(19) 1.08907(17) 0.27452(14) 0.0192(5) Uani 1 1 d . . . . .
N14 N 0.1460(2) 0.96711(19) 0.01994(15) 0.0256(6) Uani 1 1 d . . . . .
H14 H 0.1788 0.9249 -0.0027 0.031 Uiso 1 1 d R U . . .
N15 N 0.05610(19) 1.06659(18) 0.34037(14) 0.0206(5) Uani 1 1 d . . . . .
N16 N 0.07523(19) 1.03732(18) 0.11261(14) 0.0198(5) Uani 1 1 d . . . . .
N17 N -0.0251(2) 1.1195(2) 0.44040(15) 0.0270(6) Uani 1 1 d . . . . .
H17 H -0.0752 1.1426 0.4735 0.032 Uiso 1 1 d R U . . .
O11 O 0.21111(16) 1.09513(15) 0.19547(13) 0.0236(5) Uani 1 1 d . . . . .
O12 O 0.05024(17) 1.19718(15) 0.19073(13) 0.0235(5) Uani 1 1 d . . . . .
C11 C -0.1386(2) 0.9268(2) 0.28789(17) 0.0205(6) Uani 1 1 d . . . . .
C12 C -0.1993(2) 0.8506(2) 0.31806(19) 0.0268(7) Uani 1 1 d . . . . .
H12 H -0.2695 0.8563 0.3246 0.032 Uiso 1 1 calc R U . . .
C13 C -0.1553(3) 0.7661(2) 0.3383(2) 0.0306(8) Uani 1 1 d . . . . .
H13 H -0.1953 0.7129 0.3589 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0521(3) 0.7590(2) 0.32853(19) 0.0269(7) Uani 1 1 d . . . . .
H14A H -0.0210 0.7014 0.3424 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0038(2) 0.8378(2) 0.29807(17) 0.0218(6) Uani 1 1 d . . . . .
C16 C 0.1155(2) 0.8399(2) 0.28553(18) 0.0240(7) Uani 1 1 d . . . . .
H16A H 0.1336 0.8525 0.3302 0.029 Uiso 1 1 calc R U . . .
H16B H 0.1444 0.7796 0.2776 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2583(2) 0.9377(2) 0.2153(2) 0.0269(7) Uani 1 1 d . . . . .
H17A H 0.3052 0.8919 0.1949 0.032 Uiso 1 1 calc R U . . .
H17B H 0.2655 0.9366 0.2667 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2846(2) 1.0319(2) 0.1667(2) 0.0281(7) Uani 1 1 d . . . . .
H18A H 0.3517 1.0493 0.1686 0.034 Uiso 1 1 calc R U . . .
H18B H 0.2845 1.0325 0.1140 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2237(3) 1.1868(2) 0.1504(2) 0.0335(8) Uani 1 1 d . . . . .
H19A H 0.2208 1.1873 0.0981 0.040 Uiso 1 1 calc R U . . .
H19B H 0.2887 1.2116 0.1497 0.040 Uiso 1 1 calc R U . . .
C110 C 0.1396(3) 1.2431(2) 0.1860(2) 0.0332(8) Uani 1 1 d . . . . .
H11A H 0.1458 1.2471 0.2366 0.040 Uiso 1 1 calc R U . . .
H11B H 0.1399 1.3060 0.1549 0.040 Uiso 1 1 calc R U . . .
C111 C -0.0384(3) 1.2423(2) 0.2238(2) 0.0291(7) Uani 1 1 d . . . . .
H11C H -0.0462 1.3033 0.1918 0.035 Uiso 1 1 calc R U . . .
H11D H -0.0353 1.2505 0.2740 0.035 Uiso 1 1 calc R U . . .
C112 C -0.1239(2) 1.1816(2) 0.2299(2) 0.0269(7) Uani 1 1 d . . . . .
H11E H -0.1869 1.2089 0.2542 0.032 Uiso 1 1 calc R U . . .
H11F H -0.1286 1.1770 0.1791 0.032 Uiso 1 1 calc R U . . .
C113 C -0.1770(2) 1.0225(2) 0.26363(18) 0.0220(7) Uani 1 1 d . . . . .
H11G H -0.1794 1.0339 0.2101 0.026 Uiso 1 1 calc R U . . .
H11H H -0.2452 1.0295 0.2937 0.026 Uiso 1 1 calc R U . . .
C114 C 0.1478(2) 0.8832(2) 0.15000(18) 0.0241(7) Uani 1 1 d . . . . .
H11I H 0.0955 0.8361 0.1629 0.029 Uiso 1 1 calc R U . . .
H11J H 0.2118 0.8557 0.1280 0.029 Uiso 1 1 calc R U . . .
C115 C 0.1227(2) 0.9632(2) 0.09428(18) 0.0216(6) Uani 1 1 d . . . . .
C116 C 0.1117(2) 1.0502(2) -0.01436(18) 0.0238(7) Uani 1 1 d . . . . .
C117 C 0.1169(3) 1.0908(3) -0.08960(19) 0.0314(8) Uani 1 1 d . . . . .
H117 H 0.1487 1.0606 -0.1287 0.038 Uiso 1 1 calc R U . . .
C118 C 0.0741(3) 1.1760(3) -0.10474(19) 0.0319(8) Uani 1 1 d . . . . .
H118 H 0.0760 1.2053 -0.1554 0.038 Uiso 1 1 calc R U . . .
C119 C 0.0278(3) 1.2208(3) -0.0474(2) 0.0307(8) Uani 1 1 d . . . . .
H119 H -0.0019 1.2794 -0.0599 0.037 Uiso 1 1 calc R U . . .
C120 C 0.0243(2) 1.1814(2) 0.02734(19) 0.0257(7) Uani 1 1 d . . . . .
H120 H -0.0061 1.2128 0.0660 0.031 Uiso 1 1 calc R U . . .
C121 C 0.0668(2) 1.0947(2) 0.04402(17) 0.0209(6) Uani 1 1 d . . . . .
C122 C -0.1263(2) 1.0889(2) 0.35533(18) 0.0235(7) Uani 1 1 d . . . . .
H12A H -0.1626 1.0327 0.3852 0.028 Uiso 1 1 calc R U . . .
H12B H -0.1682 1.1425 0.3665 0.028 Uiso 1 1 calc R U . . .
C123 C -0.0306(2) 1.0923(2) 0.37780(17) 0.0211(6) Uani 1 1 d . . . . .
C124 C 0.1245(3) 1.0788(2) 0.38199(17) 0.0227(7) Uani 1 1 d . . . . .
C125 C 0.2267(3) 1.0643(2) 0.3699(2) 0.0284(7) Uani 1 1 d . . . . .
H125 H 0.2625 1.0411 0.3279 0.034 Uiso 1 1 calc R U . . .
C126 C 0.2748(3) 1.0845(3) 0.4210(2) 0.0350(8) Uani 1 1 d . . . . .
H126 H 0.3448 1.0751 0.4138 0.042 Uiso 1 1 calc R U . . .
C127 C 0.2220(3) 1.1187(3) 0.4833(2) 0.0367(9) Uani 1 1 d . . . . .
H127 H 0.2572 1.1321 0.5172 0.044 Uiso 1 1 calc R U . . .
C128 C 0.1213(3) 1.1333(3) 0.4964(2) 0.0359(9) Uani 1 1 d . . . . .
H128 H 0.0858 1.1565 0.5385 0.043 Uiso 1 1 calc R U . . .
C129 C 0.0734(3) 1.1124(2) 0.44468(18) 0.0265(7) Uani 1 1 d . . . . .
Fe2 Fe 0.54244(3) 0.54353(3) 0.23636(2) 0.01617(12) Uani 1 1 d . . . . .
N21 N 0.42596(19) 0.44031(18) 0.27428(14) 0.0194(5) Uani 1 1 d . . . . .
N22 N 0.61629(19) 0.39913(17) 0.26574(14) 0.0194(5) Uani 1 1 d . . . . .
N23 N 0.3890(2) 0.61890(18) 0.23669(15) 0.0226(6) Uani 1 1 d . . . . .
N24 N 0.57035(19) 0.53945(18) 0.34703(14) 0.0200(5) Uani 1 1 d . . . . .
N25 N 0.5342(2) 0.56697(18) 0.11973(14) 0.0213(6) Uani 1 1 d . . . . .
N26 N 0.6335(2) 0.46005(19) 0.44085(15) 0.0247(6) Uani 1 1 d . . . . .
H26 H 0.6641 0.4176 0.4697 0.030 Uiso 1 1 d R U . . .
N27 N 0.4543(2) 0.6330(2) 0.03196(15) 0.0281(6) Uani 1 1 d . . . . .
H27 H 0.4151 0.6664 0.0063 0.034 Uiso 1 1 d R U . . .
O21 O 0.70816(16) 0.56487(15) 0.19240(13) 0.0244(5) Uani 1 1 d . . . . .
O22 O 0.57457(17) 0.69600(15) 0.21207(13) 0.0245(5) Uani 1 1 d . . . . .
C21 C 0.3303(2) 0.4647(2) 0.29893(17) 0.0229(7) Uani 1 1 d . . . . .
C22 C 0.2546(3) 0.4010(3) 0.32264(19) 0.0298(8) Uani 1 1 d . . . . .
H22 H 0.1875 0.4191 0.3397 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2791(3) 0.3098(3) 0.3209(2) 0.0326(8) Uani 1 1 d . . . . .
H23 H 0.2285 0.2647 0.3373 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3768(3) 0.2849(2) 0.29520(19) 0.0290(8) Uani 1 1 d . . . . .
H24 H 0.3942 0.2228 0.2933 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4494(2) 0.3523(2) 0.27220(17) 0.0214(6) Uani 1 1 d . . . . .
C26 C 0.5583(3) 0.3345(2) 0.24324(18) 0.0237(7) Uani 1 1 d . . . . .
H26A H 0.5755 0.2704 0.2644 0.028 Uiso 1 1 calc R U . . .
H26B H 0.5741 0.3436 0.1879 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7215(3) 0.4036(2) 0.2239(2) 0.0293(7) Uani 1 1 d . . . . .
H27A H 0.7255 0.3986 0.1716 0.035 Uiso 1 1 calc R U . . .
H27B H 0.7589 0.3512 0.2473 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7685(3) 0.4919(2) 0.2233(2) 0.0310(8) Uani 1 1 d . . . . .
H28A H 0.7703 0.4956 0.2750 0.037 Uiso 1 1 calc R U . . .
H28B H 0.8375 0.4959 0.1922 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7433(3) 0.6539(2) 0.1899(2) 0.0357(8) Uani 1 1 d . . . . .
H29A H 0.8099 0.6647 0.1554 0.043 Uiso 1 1 calc R U . . .
H29B H 0.7483 0.6592 0.2405 0.043 Uiso 1 1 calc R U . . .
C210 C 0.6692(3) 0.7225(2) 0.1624(2) 0.0352(8) Uani 1 1 d . . . . .
H21A H 0.6862 0.7853 0.1639 0.042 Uiso 1 1 calc R U . . .
H21B H 0.6681 0.7210 0.1101 0.042 Uiso 1 1 calc R U . . .
C211 C 0.4932(3) 0.7556(2) 0.1957(2) 0.0323(8) Uani 1 1 d . . . . .
H21C H 0.4899 0.7618 0.1428 0.039 Uiso 1 1 calc R U . . .
H21D H 0.5017 0.8173 0.2043 0.039 Uiso 1 1 calc R U . . .
C212 C 0.4002(3) 0.7120(2) 0.2478(2) 0.0317(8) Uani 1 1 d . . . . .
H21E H 0.4033 0.7086 0.3004 0.038 Uiso 1 1 calc R U . . .
H21F H 0.3416 0.7501 0.2382 0.038 Uiso 1 1 calc R U . . .
C213 C 0.3148(2) 0.5654(2) 0.29963(19) 0.0267(7) Uani 1 1 d . . . . .
H21G H 0.2466 0.5846 0.2942 0.032 Uiso 1 1 calc R U . . .
H21H H 0.3226 0.5767 0.3479 0.032 Uiso 1 1 calc R U . . .
C214 C 0.6075(3) 0.3747(2) 0.34759(18) 0.0235(7) Uani 1 1 d . . . . .
H21I H 0.6653 0.3363 0.3585 0.028 Uiso 1 1 calc R U . . .
H21J H 0.5463 0.3386 0.3723 0.028 Uiso 1 1 calc R U . . .
C215 C 0.6034(2) 0.4587(2) 0.37829(17) 0.0208(6) Uani 1 1 d . . . . .
C216 C 0.5802(2) 0.5988(2) 0.39301(17) 0.0211(6) Uani 1 1 d . . . . .
C217 C 0.5596(3) 0.6921(2) 0.38851(18) 0.0252(7) Uani 1 1 d . . . . .
H217 H 0.5326 0.7274 0.3490 0.030 Uiso 1 1 calc R U . . .
C218 C 0.5794(3) 0.7317(2) 0.44314(19) 0.0290(7) Uani 1 1 d . . . . .
H218 H 0.5653 0.7951 0.4412 0.035 Uiso 1 1 calc R U . . .
C219 C 0.6200(3) 0.6807(3) 0.50151(19) 0.0311(8) Uani 1 1 d . . . . .
H219 H 0.6329 0.7103 0.5381 0.037 Uiso 1 1 calc R U . . .
C220 C 0.6415(3) 0.5887(3) 0.50679(19) 0.0301(8) Uani 1 1 d . . . . .
H220 H 0.6695 0.5540 0.5460 0.036 Uiso 1 1 calc R U . . .
C221 C 0.6205(2) 0.5490(2) 0.45226(17) 0.0235(7) Uani 1 1 d . . . . .
C222 C 0.3618(3) 0.6213(2) 0.16486(19) 0.0265(7) Uani 1 1 d . . . . .
H22A H 0.3301 0.6811 0.1485 0.032 Uiso 1 1 calc R U . . .
H22B H 0.3131 0.5725 0.1720 0.032 Uiso 1 1 calc R U . . .
C223 C 0.4514(2) 0.6077(2) 0.10591(18) 0.0229(7) Uani 1 1 d . . . . .
C224 C 0.5962(2) 0.5643(2) 0.04912(17) 0.0233(7) Uani 1 1 d . . . . .
C225 C 0.6909(3) 0.5284(3) 0.0285(2) 0.0310(8) Uani 1 1 d . . . . .
H225 H 0.7263 0.4997 0.0651 0.037 Uiso 1 1 calc R U . . .
C226 C 0.7325(3) 0.5357(3) -0.0475(2) 0.0373(9) Uani 1 1 d . . . . .
H226 H 0.7969 0.5103 -0.0629 0.045 Uiso 1 1 calc R U . . .
C227 C 0.6817(3) 0.5796(3) -0.1020(2) 0.0382(9) Uani 1 1 d . . . . .
H227 H 0.7128 0.5845 -0.1536 0.046 Uiso 1 1 calc R U . . .
C228 C 0.5882(3) 0.6157(3) -0.08231(19) 0.0355(9) Uani 1 1 d . . . . .
H228 H 0.5538 0.6457 -0.1192 0.043 Uiso 1 1 calc R U . . .
C229 C 0.5456(3) 0.6068(2) -0.00627(19) 0.0267(7) Uani 1 1 d . . . . .
Cl1 Cl 0.25040(7) 0.75251(7) -0.05196(5) 0.0388(2) Uani 1 1 d . . . . .
O11A O 0.1883(3) 0.6931(2) -0.0710(2) 0.0584(9) Uani 1 1 d . . . . .
O12A O 0.2353(3) 0.7379(3) 0.02781(17) 0.0648(10) Uani 1 1 d . . . . .
O13A O 0.2267(2) 0.84676(19) -0.08166(16) 0.0425(7) Uani 1 1 d . . . . .
O14A O 0.3526(2) 0.7330(3) -0.08243(18) 0.0595(9) Uani 1 1 d . . . . .
Cl2 Cl 0.46390(8) 0.01542(7) 0.71894(6) 0.0425(2) Uani 1 1 d . . . . .
O21A O 0.5514(3) 0.0540(4) 0.7220(3) 0.116(2) Uani 1 1 d . . . . .
O22A O 0.4441(3) 0.0360(2) 0.64569(18) 0.0598(9) Uani 1 1 d . . . . .
O23A O 0.4696(6) -0.0804(3) 0.7433(3) 0.124(2) Uani 1 1 d . . . . .
O24A O 0.3850(3) 0.0516(3) 0.76902(19) 0.0614(9) Uani 1 1 d . . . . .
Cl3 Cl 0.75179(9) 0.24576(8) 0.54351(6) 0.0498(3) Uani 1 1 d . . . . .
O31A O 0.7277(4) 0.2317(3) 0.4769(2) 0.0903(14) Uani 1 1 d . . . . .
O32A O 0.6980(3) 0.1830(3) 0.6087(2) 0.0808(12) Uani 1 1 d . . . . .
O33A O 0.7234(3) 0.3367(2) 0.55027(17) 0.0580(9) Uani 1 1 d . . . . .
O34A O 0.8554(3) 0.2307(3) 0.5376(2) 0.0745(12) Uani 1 1 d . . . . .
Cl4A Cl 1.0571(7) 0.5761(6) 0.2270(4) 0.0485(11) Uani 0.573(4) 1 d D . P A 1
O42A O 1.1173(9) 0.6597(8) 0.1992(7) 0.0830(9) Uani 0.573(4) 1 d D . P A 1
O41A O 1.0554(6) 0.5533(5) 0.3066(4) 0.0830(9) Uani 0.573(4) 1 d D . P A 1
O43A O 1.1121(6) 0.5076(6) 0.1962(5) 0.0830(9) Uani 0.573(4) 1 d D . P A 1
O44A O 0.9660(6) 0.6029(5) 0.2155(5) 0.0830(9) Uani 0.573(4) 1 d D . P A 1
Cl4B Cl 1.0552(9) 0.5743(9) 0.2118(6) 0.0485(11) Uani 0.427(4) 1 d D . P A 2
O44B O 1.0291(7) 0.5785(7) 0.1455(5) 0.0830(9) Uani 0.427(4) 1 d D . P A 2
O41B O 0.9588(7) 0.5726(7) 0.2672(6) 0.0830(9) Uani 0.427(4) 1 d D . P A 2
O43B O 1.1099(8) 0.4962(7) 0.2326(6) 0.0830(9) Uani 0.427(4) 1 d D . P A 2
O42B O 1.1095(12) 0.6556(10) 0.2098(9) 0.0830(9) Uani 0.427(4) 1 d D . P A 2
N1S N 0.4147(2) -0.1309(2) 0.58754(19) 0.0359(7) Uani 1 1 d . . . . .
N2S N 0.9398(4) 0.3782(3) 0.3877(3) 0.0664(12) Uani 1 1 d . . . . .
N3S N 0.4566(3) -0.1034(3) 0.98952(18) 0.0433(8) Uani 1 1 d . . . . .
C1S C 0.3909(4) -0.0640(3) 0.5251(3) 0.0582(12) Uani 1 1 d . . . . .
H1SA H 0.3252 -0.0771 0.5191 0.087 Uiso 1 1 calc R U . . .
H1SB H 0.4411 -0.0674 0.4790 0.087 Uiso 1 1 calc R U . . .
H1SC H 0.3905 -0.0023 0.5350 0.087 Uiso 1 1 calc R U . . .
C2S C 0.9339(8) 0.4433(6) 0.4371(5) 0.141(4) Uani 1 1 d . . . . .
H2SA H 0.9015 0.4138 0.4886 0.212 Uiso 1 1 calc R U . . .
H2SB H 0.8950 0.4974 0.4200 0.212 Uiso 1 1 calc R U . . .
H2SC H 1.0012 0.4620 0.4354 0.212 Uiso 1 1 calc R U . . .
C3S C 0.4296(4) -0.0487(4) 0.9206(3) 0.0630(14) Uani 1 1 d . . . . .
H3SA H 0.4737 0.0043 0.8998 0.094 Uiso 1 1 calc R U . . .
H3SB H 0.3604 -0.0273 0.9331 0.094 Uiso 1 1 calc R U . . .
H3SC H 0.4370 -0.0869 0.8834 0.094 Uiso 1 1 calc R U . . .
O1S O 0.5011(2) -0.1611(2) 0.58115(18) 0.0475(7) Uani 1 1 d . . . . .
O2S O 0.3501(2) -0.15854(19) 0.64230(16) 0.0405(6) Uani 1 1 d . . . . .
O3S O 0.8699(4) 0.3704(4) 0.3605(3) 0.1009(15) Uani 1 1 d . . . . .
O4S O 1.0162(3) 0.3305(3) 0.3765(3) 0.0792(12) Uani 1 1 d . . . . .
O5S O 0.5328(3) -0.1435(3) 0.9842(2) 0.0885(14) Uani 1 1 d . . . . .
O6S O 0.3960(3) -0.1057(4) 1.0482(2) 0.0954(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N16 2.178(3) . ?
Fe1 N11 2.184(3) . ?
Fe1 N15 2.186(3) . ?
Fe1 O11 2.260(2) . ?
Fe1 O12 2.280(2) . ?
Fe1 N12 2.334(3) . ?
Fe1 N13 2.340(3) . ?
N11 C15 1.345(4) . ?
N11 C11 1.347(4) . ?
N12 C17 1.477(4) . ?
N12 C16 1.481(4) . ?
N12 C114 1.482(4) . ?
N13 C112 1.477(4) . ?
N13 C122 1.480(4) . ?
N13 C113 1.481(4) . ?
N14 C115 1.345(4) . ?
N14 C116 1.379(4) . ?
N14 H14 0.8808 . ?
N15 C123 1.319(4) . ?
N15 C124 1.407(4) . ?
N16 C115 1.322(4) . ?
N16 C121 1.406(4) . ?
N17 C123 1.347(4) . ?
N17 C129 1.380(5) . ?
N17 H17 0.9190 . ?
O11 C18 1.436(4) . ?
O11 C19 1.438(4) . ?
O12 C110 1.426(4) . ?
O12 C111 1.436(4) . ?
C11 C12 1.389(5) . ?
C11 C113 1.506(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.507(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.510(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C110 1.504(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.502(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.487(5) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C116 C117 1.395(5) . ?
C116 C121 1.406(4) . ?
C117 C118 1.371(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.398(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.387(5) . ?
C119 H119 0.9500 . ?
C120 C121 1.392(5) . ?
C120 H120 0.9500 . ?
C122 C123 1.490(4) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C124 C125 1.388(5) . ?
C124 C129 1.399(5) . ?
C125 C126 1.385(5) . ?
C125 H125 0.9500 . ?
C126 C127 1.405(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.367(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.396(5) . ?
C128 H128 0.9500 . ?
Fe2 N25 2.171(3) . ?
Fe2 N21 2.181(3) . ?
Fe2 N24 2.191(3) . ?
Fe2 O21 2.259(2) . ?
Fe2 O22 2.273(2) . ?
Fe2 N23 2.339(3) . ?
Fe2 N22 2.339(3) . ?
N21 C25 1.342(4) . ?
N21 C21 1.349(4) . ?
N22 C214 1.476(4) . ?
N22 C27 1.477(4) . ?
N22 C26 1.483(4) . ?
N23 C212 1.475(4) . ?
N23 C222 1.478(4) . ?
N23 C213 1.480(4) . ?
N24 C215 1.326(4) . ?
N24 C216 1.402(4) . ?
N25 C223 1.318(4) . ?
N25 C224 1.404(4) . ?
N26 C215 1.343(4) . ?
N26 C221 1.387(4) . ?
N26 H26 0.8946 . ?
N27 C223 1.348(4) . ?
N27 C229 1.375(5) . ?
N27 H27 0.8729 . ?
O21 C29 1.433(4) . ?
O21 C28 1.435(4) . ?
O22 C210 1.434(4) . ?
O22 C211 1.440(4) . ?
C21 C22 1.383(5) . ?
C21 C213 1.509(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.502(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.505(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C210 1.503(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.501(6) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 C215 1.486(4) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C216 C217 1.394(5) . ?
C216 C221 1.408(4) . ?
C217 C218 1.380(5) . ?
C217 H217 0.9500 . ?
C218 C219 1.403(5) . ?
C218 H218 0.9500 . ?
C219 C220 1.375(5) . ?
C219 H219 0.9500 . ?
C220 C221 1.386(5) . ?
C220 H220 0.9500 . ?
C222 C223 1.487(5) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C224 C225 1.384(5) . ?
C224 C229 1.406(5) . ?
C225 C226 1.387(5) . ?
C225 H225 0.9500 . ?
C226 C227 1.400(6) . ?
C226 H226 0.9500 . ?
C227 C228 1.369(6) . ?
C227 H227 0.9500 . ?
C228 C229 1.388(5) . ?
C228 H228 0.9500 . ?
Cl1 O11A 1.428(4) . ?
Cl1 O14A 1.430(3) . ?
Cl1 O12A 1.431(3) . ?
Cl1 O13A 1.444(3) . ?
Cl2 O21A 1.392(4) . ?
Cl2 O23A 1.407(4) . ?
Cl2 O24A 1.424(3) . ?
Cl2 O22A 1.430(3) . ?
Cl3 O33A 1.415(3) . ?
Cl3 O34A 1.418(4) . ?
Cl3 O31A 1.431(4) . ?
Cl3 O32A 1.440(4) . ?
Cl4A O44A 1.351(10) . ?
Cl4A O43A 1.384(9) . ?
Cl4A O41A 1.454(9) . ?
Cl4A O42A 1.469(9) . ?
Cl4B O44B 1.365(11) . ?
Cl4B O43B 1.385(12) . ?
Cl4B O42B 1.458(12) . ?
Cl4B O41B 1.479(13) . ?
N1S O2S 1.201(4) . ?
N1S O1S 1.239(4) . ?
N1S C1S 1.452(6) . ?
N2S O3S 1.221(6) . ?
N2S O4S 1.239(6) . ?
N2S C2S 1.472(9) . ?
N3S O5S 1.173(5) . ?
N3S O6S 1.210(5) . ?
N3S C3S 1.486(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Fe1 N11 97.76(9) . . ?
N16 Fe1 N15 168.39(10) . . ?
N11 Fe1 N15 93.60(10) . . ?
N16 Fe1 O11 84.53(9) . . ?
N11 Fe1 O11 145.18(9) . . ?
N15 Fe1 O11 84.78(9) . . ?
N16 Fe1 O12 85.69(9) . . ?
N11 Fe1 O12 144.06(9) . . ?
N15 Fe1 O12 86.51(9) . . ?
O11 Fe1 O12 70.69(8) . . ?
N16 Fe1 N12 76.61(9) . . ?
N11 Fe1 N12 71.95(9) . . ?
N15 Fe1 N12 104.88(9) . . ?
O11 Fe1 N12 74.89(9) . . ?
O12 Fe1 N12 142.52(9) . . ?
N16 Fe1 N13 108.59(9) . . ?
N11 Fe1 N13 71.54(9) . . ?
N15 Fe1 N13 77.27(9) . . ?
O11 Fe1 N13 140.63(9) . . ?
O12 Fe1 N13 73.47(9) . . ?
N12 Fe1 N13 143.49(9) . . ?
C15 N11 C11 119.8(3) . . ?
C15 N11 Fe1 119.8(2) . . ?
C11 N11 Fe1 120.4(2) . . ?
C17 N12 C16 112.2(2) . . ?
C17 N12 C114 111.9(3) . . ?
C16 N12 C114 109.5(2) . . ?
C17 N12 Fe1 107.93(19) . . ?
C16 N12 Fe1 106.50(18) . . ?
C114 N12 Fe1 108.57(18) . . ?
C112 N13 C122 111.7(3) . . ?
C112 N13 C113 110.7(2) . . ?
C122 N13 C113 109.9(2) . . ?
C112 N13 Fe1 107.92(19) . . ?
C122 N13 Fe1 109.00(18) . . ?
C113 N13 Fe1 107.42(18) . . ?
C115 N14 C116 107.5(3) . . ?
C115 N14 H14 126.1 . . ?
C116 N14 H14 126.3 . . ?
C123 N15 C124 104.9(3) . . ?
C123 N15 Fe1 114.1(2) . . ?
C124 N15 Fe1 140.1(2) . . ?
C115 N16 C121 105.0(3) . . ?
C115 N16 Fe1 114.2(2) . . ?
C121 N16 Fe1 140.0(2) . . ?
C123 N17 C129 107.4(3) . . ?
C123 N17 H17 128.1 . . ?
C129 N17 H17 124.4 . . ?
C18 O11 C19 112.8(3) . . ?
C18 O11 Fe1 114.27(18) . . ?
C19 O11 Fe1 115.63(19) . . ?
C110 O12 C111 113.5(3) . . ?
C110 O12 Fe1 115.51(19) . . ?
C111 O12 Fe1 115.43(19) . . ?
N11 C11 C12 121.6(3) . . ?
N11 C11 C113 114.6(3) . . ?
C12 C11 C113 123.8(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N11 C15 C14 121.7(3) . . ?
N11 C15 C16 114.5(3) . . ?
C14 C15 C16 123.8(3) . . ?
N12 C16 C15 109.0(2) . . ?
N12 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N12 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N12 C17 C18 111.8(3) . . ?
N12 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N12 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
O11 C18 C17 107.3(3) . . ?
O11 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O11 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O11 C19 C110 106.2(3) . . ?
O11 C19 H19A 110.5 . . ?
C110 C19 H19A 110.5 . . ?
O11 C19 H19B 110.5 . . ?
C110 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
O12 C110 C19 106.1(3) . . ?
O12 C110 H11A 110.5 . . ?
C19 C110 H11A 110.5 . . ?
O12 C110 H11B 110.5 . . ?
C19 C110 H11B 110.5 . . ?
H11A C110 H11B 108.7 . . ?
O12 C111 C112 106.5(3) . . ?
O12 C111 H11C 110.4 . . ?
C112 C111 H11C 110.4 . . ?
O12 C111 H11D 110.4 . . ?
C112 C111 H11D 110.4 . . ?
H11C C111 H11D 108.6 . . ?
N13 C112 C111 110.5(3) . . ?
N13 C112 H11E 109.6 . . ?
C111 C112 H11E 109.6 . . ?
N13 C112 H11F 109.6 . . ?
C111 C112 H11F 109.6 . . ?
H11E C112 H11F 108.1 . . ?
N13 C113 C11 109.0(2) . . ?
N13 C113 H11G 109.9 . . ?
C11 C113 H11G 109.9 . . ?
N13 C113 H11H 109.9 . . ?
C11 C113 H11H 109.9 . . ?
H11G C113 H11H 108.3 . . ?
N12 C114 C115 110.2(3) . . ?
N12 C114 H11I 109.6 . . ?
C115 C114 H11I 109.6 . . ?
N12 C114 H11J 109.6 . . ?
C115 C114 H11J 109.6 . . ?
H11I C114 H11J 108.1 . . ?
N16 C115 N14 113.2(3) . . ?
N16 C115 C114 123.6(3) . . ?
N14 C115 C114 123.2(3) . . ?
N14 C116 C117 132.1(3) . . ?
N14 C116 C121 105.7(3) . . ?
C117 C116 C121 122.1(3) . . ?
C118 C117 C116 117.1(3) . . ?
C118 C117 H117 121.4 . . ?
C116 C117 H117 121.4 . . ?
C117 C118 C119 121.6(3) . . ?
C117 C118 H118 119.2 . . ?
C119 C118 H118 119.2 . . ?
C120 C119 C118 121.4(3) . . ?
C120 C119 H119 119.3 . . ?
C118 C119 H119 119.3 . . ?
C119 C120 C121 117.9(3) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C120 C121 C116 119.7(3) . . ?
C120 C121 N16 131.7(3) . . ?
C116 C121 N16 108.6(3) . . ?
N13 C122 C123 111.7(3) . . ?
N13 C122 H12A 109.3 . . ?
C123 C122 H12A 109.3 . . ?
N13 C122 H12B 109.3 . . ?
C123 C122 H12B 109.3 . . ?
H12A C122 H12B 107.9 . . ?
N15 C123 N17 113.2(3) . . ?
N15 C123 C122 123.9(3) . . ?
N17 C123 C122 122.8(3) . . ?
C125 C124 C129 119.8(3) . . ?
C125 C124 N15 131.4(3) . . ?
C129 C124 N15 108.9(3) . . ?
C126 C125 C124 118.1(3) . . ?
C126 C125 H125 121.0 . . ?
C124 C125 H125 121.0 . . ?
C125 C126 C127 121.1(4) . . ?
C125 C126 H126 119.5 . . ?
C127 C126 H126 119.5 . . ?
C128 C127 C126 121.8(3) . . ?
C128 C127 H127 119.1 . . ?
C126 C127 H127 119.1 . . ?
C127 C128 C129 116.6(3) . . ?
C127 C128 H128 121.7 . . ?
C129 C128 H128 121.7 . . ?
N17 C129 C128 131.8(3) . . ?
N17 C129 C124 105.6(3) . . ?
C128 C129 C124 122.6(3) . . ?
N25 Fe2 N21 93.70(9) . . ?
N25 Fe2 N24 169.80(10) . . ?
N21 Fe2 N24 96.49(9) . . ?
N25 Fe2 O21 86.45(9) . . ?
N21 Fe2 O21 143.93(9) . . ?
N24 Fe2 O21 85.67(9) . . ?
N25 Fe2 O22 85.66(9) . . ?
N21 Fe2 O22 145.00(9) . . ?
N24 Fe2 O22 85.66(9) . . ?
O21 Fe2 O22 71.05(8) . . ?
N25 Fe2 N23 77.05(10) . . ?
N21 Fe2 N23 71.86(10) . . ?
N24 Fe2 N23 105.60(10) . . ?
O21 Fe2 N23 142.17(9) . . ?
O22 Fe2 N23 73.92(9) . . ?
N25 Fe2 N22 107.21(9) . . ?
N21 Fe2 N22 71.41(9) . . ?
N24 Fe2 N22 76.77(9) . . ?
O21 Fe2 N22 74.13(9) . . ?
O22 Fe2 N22 141.93(9) . . ?
N23 Fe2 N22 143.22(10) . . ?
C25 N21 C21 119.8(3) . . ?
C25 N21 Fe2 119.9(2) . . ?
C21 N21 Fe2 120.3(2) . . ?
C214 N22 C27 111.5(3) . . ?
C214 N22 C26 110.2(2) . . ?
C27 N22 C26 112.2(3) . . ?
C214 N22 Fe2 108.26(18) . . ?
C27 N22 Fe2 108.61(19) . . ?
C26 N22 Fe2 105.96(18) . . ?
C212 N23 C222 111.7(3) . . ?
C212 N23 C213 111.5(3) . . ?
C222 N23 C213 109.9(3) . . ?
C212 N23 Fe2 107.1(2) . . ?
C222 N23 Fe2 109.40(19) . . ?
C213 N23 Fe2 106.98(18) . . ?
C215 N24 C216 105.2(3) . . ?
C215 N24 Fe2 113.5(2) . . ?
C216 N24 Fe2 140.3(2) . . ?
C223 N25 C224 105.5(3) . . ?
C223 N25 Fe2 114.3(2) . . ?
C224 N25 Fe2 139.5(2) . . ?
C215 N26 C221 107.4(3) . . ?
C215 N26 H26 131.4 . . ?
C221 N26 H26 120.7 . . ?
C223 N27 C229 107.7(3) . . ?
C223 N27 H27 133.3 . . ?
C229 N27 H27 118.5 . . ?
C29 O21 C28 112.7(3) . . ?
C29 O21 Fe2 115.8(2) . . ?
C28 O21 Fe2 114.44(19) . . ?
C210 O22 C211 114.2(3) . . ?
C210 O22 Fe2 114.5(2) . . ?
C211 O22 Fe2 114.92(19) . . ?
N21 C21 C22 121.6(3) . . ?
N21 C21 C213 114.3(3) . . ?
C22 C21 C213 124.1(3) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N21 C25 C24 121.4(3) . . ?
N21 C25 C26 114.4(3) . . ?
C24 C25 C26 124.2(3) . . ?
N22 C26 C25 108.5(2) . . ?
N22 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
N22 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N22 C27 C28 111.3(3) . . ?
N22 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N22 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O21 C28 C27 106.6(3) . . ?
O21 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O21 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O21 C29 C210 106.8(3) . . ?
O21 C29 H29A 110.4 . . ?
C210 C29 H29A 110.4 . . ?
O21 C29 H29B 110.4 . . ?
C210 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
O22 C210 C29 105.8(3) . . ?
O22 C210 H21A 110.6 . . ?
C29 C210 H21A 110.6 . . ?
O22 C210 H21B 110.6 . . ?
C29 C210 H21B 110.6 . . ?
H21A C210 H21B 108.7 . . ?
O22 C211 C212 106.4(3) . . ?
O22 C211 H21C 110.4 . . ?
C212 C211 H21C 110.4 . . ?
O22 C211 H21D 110.4 . . ?
C212 C211 H21D 110.4 . . ?
H21C C211 H21D 108.6 . . ?
N23 C212 C211 110.5(3) . . ?
N23 C212 H21E 109.5 . . ?
C211 C212 H21E 109.5 . . ?
N23 C212 H21F 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21E C212 H21F 108.1 . . ?
N23 C213 C21 108.9(3) . . ?
N23 C213 H21G 109.9 . . ?
C21 C213 H21G 109.9 . . ?
N23 C213 H21H 109.9 . . ?
C21 C213 H21H 109.9 . . ?
H21G C213 H21H 108.3 . . ?
N22 C214 C215 110.6(3) . . ?
N22 C214 H21I 109.5 . . ?
C215 C214 H21I 109.5 . . ?
N22 C214 H21J 109.5 . . ?
C215 C214 H21J 109.5 . . ?
H21I C214 H21J 108.1 . . ?
N24 C215 N26 113.2(3) . . ?
N24 C215 C214 123.8(3) . . ?
N26 C215 C214 123.0(3) . . ?
C217 C216 N24 132.1(3) . . ?
C217 C216 C221 119.3(3) . . ?
N24 C216 C221 108.6(3) . . ?
C218 C217 C216 118.0(3) . . ?
C218 C217 H217 121.0 . . ?
C216 C217 H217 121.0 . . ?
C217 C218 C219 121.7(3) . . ?
C217 C218 H218 119.1 . . ?
C219 C218 H218 119.1 . . ?
C220 C219 C218 121.2(3) . . ?
C220 C219 H219 119.4 . . ?
C218 C219 H219 119.4 . . ?
C219 C220 C221 116.9(3) . . ?
C219 C220 H220 121.5 . . ?
C221 C220 H220 121.5 . . ?
C220 C221 N26 131.6(3) . . ?
C220 C221 C216 122.9(3) . . ?
N26 C221 C216 105.5(3) . . ?
N23 C222 C223 110.8(3) . . ?
N23 C222 H22A 109.5 . . ?
C223 C222 H22A 109.5 . . ?
N23 C222 H22B 109.5 . . ?
C223 C222 H22B 109.5 . . ?
H22A C222 H22B 108.1 . . ?
N25 C223 N27 112.8(3) . . ?
N25 C223 C222 124.3(3) . . ?
N27 C223 C222 122.9(3) . . ?
C225 C224 N25 131.7(3) . . ?
C225 C224 C229 119.9(3) . . ?
N25 C224 C229 108.4(3) . . ?
C224 C225 C226 117.9(3) . . ?
C224 C225 H225 121.0 . . ?
C226 C225 H225 121.0 . . ?
C225 C226 C227 121.4(4) . . ?
C225 C226 H226 119.3 . . ?
C227 C226 H226 119.3 . . ?
C228 C227 C226 121.3(3) . . ?
C228 C227 H227 119.3 . . ?
C226 C227 H227 119.3 . . ?
C227 C228 C229 117.3(3) . . ?
C227 C228 H228 121.3 . . ?
C229 C228 H228 121.3 . . ?
N27 C229 C228 132.2(3) . . ?
N27 C229 C224 105.7(3) . . ?
C228 C229 C224 122.1(4) . . ?
O11A Cl1 O14A 109.4(2) . . ?
O11A Cl1 O12A 110.3(2) . . ?
O14A Cl1 O12A 108.2(2) . . ?
O11A Cl1 O13A 109.42(18) . . ?
O14A Cl1 O13A 110.2(2) . . ?
O12A Cl1 O13A 109.3(2) . . ?
O21A Cl2 O23A 109.0(4) . . ?
O21A Cl2 O24A 106.6(3) . . ?
O23A Cl2 O24A 109.7(3) . . ?
O21A Cl2 O22A 113.5(3) . . ?
O23A Cl2 O22A 109.0(2) . . ?
O24A Cl2 O22A 109.0(2) . . ?
O33A Cl3 O34A 111.6(3) . . ?
O33A Cl3 O31A 107.6(2) . . ?
O34A Cl3 O31A 109.0(3) . . ?
O33A Cl3 O32A 109.0(2) . . ?
O34A Cl3 O32A 108.9(2) . . ?
O31A Cl3 O32A 110.7(3) . . ?
O44A Cl4A O43A 122.7(7) . . ?
O44A Cl4A O41A 111.0(7) . . ?
O43A Cl4A O41A 106.4(7) . . ?
O44A Cl4A O42A 104.8(7) . . ?
O43A Cl4A O42A 106.9(7) . . ?
O41A Cl4A O42A 103.3(7) . . ?
O44B Cl4B O43B 112.9(9) . . ?
O44B Cl4B O42B 111.6(10) . . ?
O43B Cl4B O42B 109.7(10) . . ?
O44B Cl4B O41B 104.2(9) . . ?
O43B Cl4B O41B 109.5(9) . . ?
O42B Cl4B O41B 108.7(9) . . ?
O2S N1S O1S 121.7(3) . . ?
O2S N1S C1S 119.8(3) . . ?
O1S N1S C1S 118.4(4) . . ?
O3S N2S O4S 121.5(5) . . ?
O3S N2S C2S 120.3(7) . . ?
O4S N2S C2S 118.2(6) . . ?
O5S N3S O6S 123.9(4) . . ?
O5S N3S C3S 119.2(4) . . ?
O6S N3S C3S 116.9(4) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C3S H3SA 109.5 . . ?
N3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

_refine_diff_density_max         1.120
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_03
_database_code_depnum_ccdc_archive 'CCDC 1942111'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University
Czech Republic
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H33 Co N7 O2),4(Cl O4),3(C H3 N O2)'
_chemical_formula_sum            'C61 H75 Cl4 Co2 N17 O26'
_chemical_formula_weight         1722.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

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

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

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

_cell_length_a                   13.8322(4)
_cell_length_b                   14.9418(4)
_cell_length_c                   18.7191(5)
_cell_angle_alpha                77.1450(10)
_cell_angle_beta                 76.4180(10)
_cell_angle_gamma                86.2140(10)
_cell_volume                     3665.99(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.2914
_cell_measurement_theta_max      27.4897

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'NoniusKappa+Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38740
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.607
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12915
_reflns_number_gt                10356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2018.1.0.3'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+4.8138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12915
_refine_ls_number_parameters     992
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.05345(3) 1.04251(3) 0.23045(2) 0.01343(11) Uani 1 1 d . . . . .
N11 N -0.03787(18) 0.92192(16) 0.27770(13) 0.0158(5) Uani 1 1 d . . . . .
N12 N 0.15462(18) 0.91526(16) 0.22060(13) 0.0164(5) Uani 1 1 d . . . . .
N13 N -0.10794(18) 1.09018(16) 0.27156(14) 0.0167(5) Uani 1 1 d . . . . .
N14 N 0.14413(19) 0.96872(17) 0.02158(14) 0.0204(6) Uani 1 1 d . . . . .
H14 H 0.1769 0.9265 -0.0011 0.024 Uiso 1 1 d R U . . .
N15 N 0.05757(18) 1.06490(16) 0.33895(13) 0.0164(5) Uani 1 1 d . . . . .
N16 N 0.07048(18) 1.03811(16) 0.11430(13) 0.0165(5) Uani 1 1 d . . . . .
N17 N -0.02387(19) 1.11854(18) 0.43901(14) 0.0211(6) Uani 1 1 d . . . . .
H17 H -0.0740 1.1416 0.4721 0.025 Uiso 1 1 d R U . . .
O11 O 0.21076(15) 1.09578(14) 0.19548(12) 0.0196(5) Uani 1 1 d . . . . .
O12 O 0.04936(15) 1.19814(14) 0.18996(12) 0.0196(5) Uani 1 1 d . . . . .
C11 C -0.1373(2) 0.9283(2) 0.28558(16) 0.0175(6) Uani 1 1 d . . . . .
C12 C -0.1974(2) 0.8525(2) 0.31574(18) 0.0237(7) Uani 1 1 d . . . . .
H12 H -0.2674 0.8581 0.3207 0.028 Uiso 1 1 calc R U . . .
C13 C -0.1536(3) 0.7683(2) 0.33852(18) 0.0254(7) Uani 1 1 d . . . . .
H13 H -0.1932 0.7151 0.3594 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0512(2) 0.7620(2) 0.33062(17) 0.0228(7) Uani 1 1 d . . . . .
H14A H -0.0200 0.7048 0.3463 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0049(2) 0.8404(2) 0.29955(16) 0.0176(6) Uani 1 1 d . . . . .
C16 C 0.1160(2) 0.8434(2) 0.28828(17) 0.0195(7) Uani 1 1 d . . . . .
H16A H 0.1333 0.8578 0.3329 0.023 Uiso 1 1 calc R U . . .
H16B H 0.1461 0.7830 0.2814 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2583(2) 0.9387(2) 0.21564(18) 0.0217(7) Uani 1 1 d . . . . .
H17A H 0.3038 0.8924 0.1945 0.026 Uiso 1 1 calc R U . . .
H17B H 0.2677 0.9370 0.2668 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2842(2) 1.0329(2) 0.16679(19) 0.0222(7) Uani 1 1 d . . . . .
H18A H 0.3512 1.0503 0.1688 0.027 Uiso 1 1 calc R U . . .
H18B H 0.2838 1.0334 0.1139 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2227(2) 1.1876(2) 0.1502(2) 0.0297(8) Uani 1 1 d . . . . .
H19A H 0.2196 1.1881 0.0979 0.036 Uiso 1 1 calc R U . . .
H19B H 0.2875 1.2124 0.1497 0.036 Uiso 1 1 calc R U . . .
C110 C 0.1389(3) 1.2436(2) 0.1856(2) 0.0296(8) Uani 1 1 d . . . . .
H11A H 0.1451 1.2474 0.2365 0.035 Uiso 1 1 calc R U . . .
H11B H 0.1391 1.3067 0.1546 0.035 Uiso 1 1 calc R U . . .
C111 C -0.0390(2) 1.2438(2) 0.22310(19) 0.0248(7) Uani 1 1 d . . . . .
H11C H -0.0467 1.3052 0.1914 0.030 Uiso 1 1 calc R U . . .
H11D H -0.0361 1.2512 0.2738 0.030 Uiso 1 1 calc R U . . .
C112 C -0.1238(2) 1.1835(2) 0.22795(18) 0.0223(7) Uani 1 1 d . . . . .
H11E H -0.1870 1.2099 0.2527 0.027 Uiso 1 1 calc R U . . .
H11F H -0.1287 1.1800 0.1767 0.027 Uiso 1 1 calc R U . . .
C113 C -0.1748(2) 1.0242(2) 0.25934(18) 0.0191(7) Uani 1 1 d . . . . .
H11G H -0.1754 1.0351 0.2053 0.023 Uiso 1 1 calc R U . . .
H11H H -0.2435 1.0323 0.2880 0.023 Uiso 1 1 calc R U . . .
C114 C 0.1447(2) 0.8847(2) 0.15243(17) 0.0197(7) Uani 1 1 d . . . . .
H11I H 0.0920 0.8382 0.1663 0.024 Uiso 1 1 calc R U . . .
H11J H 0.2081 0.8561 0.1304 0.024 Uiso 1 1 calc R U . . .
C115 C 0.1192(2) 0.9645(2) 0.09607(16) 0.0176(6) Uani 1 1 d . . . . .
C116 C 0.1100(2) 1.0521(2) -0.01314(17) 0.0196(7) Uani 1 1 d . . . . .
C117 C 0.1168(3) 1.0926(2) -0.08872(18) 0.0270(8) Uani 1 1 d . . . . .
H117 H 0.1500 1.0625 -0.1275 0.032 Uiso 1 1 calc R U . . .
C118 C 0.0735(3) 1.1781(2) -0.10477(18) 0.0270(8) Uani 1 1 d . . . . .
H118 H 0.0760 1.2074 -0.1557 0.032 Uiso 1 1 calc R U . . .
C119 C 0.0257(3) 1.2225(2) -0.04732(19) 0.0265(7) Uani 1 1 d . . . . .
H119 H -0.0041 1.2812 -0.0602 0.032 Uiso 1 1 calc R U . . .
C120 C 0.0208(2) 1.1832(2) 0.02756(18) 0.0216(7) Uani 1 1 d . . . . .
H120 H -0.0106 1.2146 0.0660 0.026 Uiso 1 1 calc R U . . .
C121 C 0.0636(2) 1.0960(2) 0.04509(16) 0.0176(6) Uani 1 1 d . . . . .
C122 C -0.1245(2) 1.0882(2) 0.35294(17) 0.0195(7) Uani 1 1 d . . . . .
H12A H -0.1602 1.0315 0.3820 0.023 Uiso 1 1 calc R U . . .
H12B H -0.1669 1.1414 0.3648 0.023 Uiso 1 1 calc R U . . .
C123 C -0.0292(2) 1.0912(2) 0.37615(16) 0.0168(6) Uani 1 1 d . . . . .
C124 C 0.1260(2) 1.07795(19) 0.38045(16) 0.0173(6) Uani 1 1 d . . . . .
C125 C 0.2288(2) 1.0649(2) 0.36817(18) 0.0222(7) Uani 1 1 d . . . . .
H125 H 0.2651 1.0421 0.3260 0.027 Uiso 1 1 calc R U . . .
C126 C 0.2762(3) 1.0861(2) 0.41932(19) 0.0265(7) Uani 1 1 d . . . . .
H126 H 0.3462 1.0775 0.4120 0.032 Uiso 1 1 calc R U . . .
C127 C 0.2241(3) 1.1200(2) 0.48158(19) 0.0286(8) Uani 1 1 d . . . . .
H127 H 0.2594 1.1340 0.5155 0.034 Uiso 1 1 calc R U . . .
C128 C 0.1223(3) 1.1335(2) 0.49473(18) 0.0287(8) Uani 1 1 d . . . . .
H128 H 0.0865 1.1564 0.5370 0.034 Uiso 1 1 calc R U . . .
C129 C 0.0749(2) 1.1121(2) 0.44322(17) 0.0214(7) Uani 1 1 d . . . . .
Co2 Co 0.54283(3) 0.54313(3) 0.23683(2) 0.01392(11) Uani 1 1 d . . . . .
N21 N 0.42803(19) 0.44113(16) 0.27319(13) 0.0165(5) Uani 1 1 d . . . . .
N22 N 0.61643(18) 0.40085(16) 0.26495(13) 0.0161(5) Uani 1 1 d . . . . .
N23 N 0.39183(19) 0.61870(16) 0.23848(14) 0.0185(5) Uani 1 1 d . . . . .
N24 N 0.56681(19) 0.54054(16) 0.34698(14) 0.0175(5) Uani 1 1 d . . . . .
N25 N 0.53522(19) 0.56325(17) 0.12173(14) 0.0179(5) Uani 1 1 d . . . . .
N26 N 0.6316(2) 0.46123(17) 0.44081(14) 0.0203(6) Uani 1 1 d . . . . .
H26 H 0.6622 0.4187 0.4697 0.024 Uiso 1 1 d R U . . .
N27 N 0.4566(2) 0.63229(18) 0.03336(14) 0.0245(6) Uani 1 1 d . . . . .
H27 H 0.4174 0.6657 0.0077 0.029 Uiso 1 1 d R U . . .
O21 O 0.70825(16) 0.56434(14) 0.19310(12) 0.0212(5) Uani 1 1 d . . . . .
O22 O 0.57428(16) 0.69569(14) 0.21231(12) 0.0206(5) Uani 1 1 d . . . . .
C21 C 0.3326(2) 0.4652(2) 0.29908(16) 0.0194(7) Uani 1 1 d . . . . .
C22 C 0.2572(2) 0.4016(2) 0.32205(18) 0.0260(7) Uani 1 1 d . . . . .
H22 H 0.1902 0.4196 0.3398 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2818(3) 0.3108(2) 0.31848(18) 0.0278(8) Uani 1 1 d . . . . .
H23 H 0.2314 0.2657 0.3342 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3794(3) 0.2860(2) 0.29202(18) 0.0250(7) Uani 1 1 d . . . . .
H24 H 0.3971 0.2241 0.2894 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4515(2) 0.3539(2) 0.26927(16) 0.0182(6) Uani 1 1 d . . . . .
C26 C 0.5606(2) 0.3362(2) 0.24035(17) 0.0201(7) Uani 1 1 d . . . . .
H26A H 0.5785 0.2720 0.2610 0.024 Uiso 1 1 calc R U . . .
H26B H 0.5767 0.3465 0.1848 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7230(2) 0.4037(2) 0.22631(19) 0.0253(7) Uani 1 1 d . . . . .
H27A H 0.7299 0.3971 0.1739 0.030 Uiso 1 1 calc R U . . .
H27B H 0.7589 0.3517 0.2522 0.030 Uiso 1 1 calc R U . . .
C28 C 0.7687(2) 0.4923(2) 0.2259(2) 0.0257(7) Uani 1 1 d . . . . .
H28A H 0.7692 0.4969 0.2777 0.031 Uiso 1 1 calc R U . . .
H28B H 0.8380 0.4961 0.1956 0.031 Uiso 1 1 calc R U . . .
C29 C 0.7436(3) 0.6539(2) 0.1894(2) 0.0317(8) Uani 1 1 d . . . . .
H29A H 0.8095 0.6643 0.1542 0.038 Uiso 1 1 calc R U . . .
H29B H 0.7499 0.6601 0.2397 0.038 Uiso 1 1 calc R U . . .
C210 C 0.6680(3) 0.7215(2) 0.1620(2) 0.0296(8) Uani 1 1 d . . . . .
H21A H 0.6847 0.7847 0.1626 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6659 0.7190 0.1100 0.036 Uiso 1 1 calc R U . . .
C211 C 0.4935(3) 0.7563(2) 0.1964(2) 0.0263(8) Uani 1 1 d . . . . .
H21C H 0.4894 0.7633 0.1434 0.032 Uiso 1 1 calc R U . . .
H21D H 0.5025 0.8176 0.2057 0.032 Uiso 1 1 calc R U . . .
C212 C 0.4009(2) 0.7122(2) 0.2489(2) 0.0263(7) Uani 1 1 d . . . . .
H21E H 0.4039 0.7098 0.3017 0.032 Uiso 1 1 calc R U . . .
H21F H 0.3417 0.7494 0.2388 0.032 Uiso 1 1 calc R U . . .
C213 C 0.3180(2) 0.5653(2) 0.30137(17) 0.0228(7) Uani 1 1 d . . . . .
H21G H 0.2498 0.5856 0.2965 0.027 Uiso 1 1 calc R U . . .
H21H H 0.3271 0.5753 0.3499 0.027 Uiso 1 1 calc R U . . .
C214 C 0.6043(2) 0.3762(2) 0.34735(17) 0.0198(7) Uani 1 1 d . . . . .
H21I H 0.6606 0.3363 0.3599 0.024 Uiso 1 1 calc R U . . .
H21J H 0.5422 0.3413 0.3704 0.024 Uiso 1 1 calc R U . . .
C215 C 0.6003(2) 0.4597(2) 0.37850(16) 0.0170(6) Uani 1 1 d . . . . .
C216 C 0.5785(2) 0.6004(2) 0.39243(16) 0.0180(6) Uani 1 1 d . . . . .
C217 C 0.5591(2) 0.6938(2) 0.38782(17) 0.0214(7) Uani 1 1 d . . . . .
H217 H 0.5321 0.7293 0.3481 0.026 Uiso 1 1 calc R U . . .
C218 C 0.5800(2) 0.7336(2) 0.44204(18) 0.0237(7) Uani 1 1 d . . . . .
H218 H 0.5664 0.7972 0.4397 0.028 Uiso 1 1 calc R U . . .
C219 C 0.6210(2) 0.6824(2) 0.50067(18) 0.0247(7) Uani 1 1 d . . . . .
H219 H 0.6344 0.7121 0.5372 0.030 Uiso 1 1 calc R U . . .
C220 C 0.6421(3) 0.5903(2) 0.50630(17) 0.0245(7) Uani 1 1 d . . . . .
H220 H 0.6706 0.5556 0.5455 0.029 Uiso 1 1 calc R U . . .
C221 C 0.6196(2) 0.5500(2) 0.45186(17) 0.0199(7) Uani 1 1 d . . . . .
C222 C 0.3643(2) 0.6205(2) 0.16600(17) 0.0219(7) Uani 1 1 d . . . . .
H22A H 0.3154 0.5719 0.1734 0.026 Uiso 1 1 calc R U . . .
H22B H 0.3328 0.6805 0.1491 0.026 Uiso 1 1 calc R U . . .
C223 C 0.4531(2) 0.6058(2) 0.10743(17) 0.0188(6) Uani 1 1 d . . . . .
C224 C 0.5976(2) 0.5609(2) 0.05111(16) 0.0193(7) Uani 1 1 d . . . . .
C225 C 0.6917(3) 0.5238(2) 0.03053(18) 0.0269(7) Uani 1 1 d . . . . .
H225 H 0.7268 0.4940 0.0674 0.032 Uiso 1 1 calc R U . . .
C226 C 0.7335(3) 0.5314(3) -0.04559(19) 0.0326(8) Uani 1 1 d . . . . .
H226 H 0.7973 0.5050 -0.0609 0.039 Uiso 1 1 calc R U . . .
C227 C 0.6833(3) 0.5774(2) -0.10017(19) 0.0309(8) Uani 1 1 d . . . . .
H227 H 0.7144 0.5826 -0.1519 0.037 Uiso 1 1 calc R U . . .
C228 C 0.5901(3) 0.6151(2) -0.08083(18) 0.0297(8) Uani 1 1 d . . . . .
H228 H 0.5562 0.6465 -0.1180 0.036 Uiso 1 1 calc R U . . .
C229 C 0.5478(2) 0.6052(2) -0.00496(17) 0.0222(7) Uani 1 1 d . . . . .
Cl1 Cl 0.25233(7) 0.75349(6) -0.05040(5) 0.0308(2) Uani 1 1 d . . . . .
O11A O 0.1926(2) 0.69418(18) -0.07165(17) 0.0498(8) Uani 1 1 d . . . . .
O12A O 0.2357(2) 0.7375(2) 0.02988(15) 0.0538(8) Uani 1 1 d . . . . .
O13A O 0.22715(19) 0.84782(17) -0.07937(14) 0.0347(6) Uani 1 1 d . . . . .
O14A O 0.3557(2) 0.7366(2) -0.08051(16) 0.0492(8) Uani 1 1 d . . . . .
Cl2 Cl 0.46324(7) 0.01396(6) 0.71954(5) 0.0321(2) Uani 1 1 d . . . . .
O21A O 0.5519(2) 0.0539(3) 0.7211(2) 0.0909(14) Uani 1 1 d . . . . .
O22A O 0.4444(2) 0.0335(2) 0.64556(14) 0.0473(7) Uani 1 1 d . . . . .
O23A O 0.4694(4) -0.0825(2) 0.7458(2) 0.0961(16) Uani 1 1 d . . . . .
O24A O 0.3845(2) 0.0512(2) 0.76897(16) 0.0502(8) Uani 1 1 d . . . . .
Cl3 Cl 0.75143(7) 0.24530(6) 0.54143(5) 0.0359(2) Uani 1 1 d . . . . .
O31A O 0.7273(3) 0.2333(2) 0.47388(18) 0.0669(10) Uani 1 1 d . . . . .
O32A O 0.6984(3) 0.1818(2) 0.60553(17) 0.0608(9) Uani 1 1 d . . . . .
O33A O 0.7242(2) 0.33692(18) 0.54946(15) 0.0461(7) Uani 1 1 d . . . . .
O34A O 0.8561(2) 0.2304(2) 0.53500(16) 0.0534(8) Uani 1 1 d . . . . .
Cl4A Cl 1.0608(3) 0.5808(2) 0.23092(15) 0.0368(6) Uani 0.738(4) 1 d D . P A 1
O42A O 1.1164(5) 0.6653(4) 0.2021(4) 0.0729(8) Uani 0.738(4) 1 d D . P A 1
O41A O 1.0571(4) 0.5550(3) 0.3097(3) 0.0729(8) Uani 0.738(4) 1 d D . P A 1
O43A O 1.1137(4) 0.5107(3) 0.1982(3) 0.0729(8) Uani 0.738(4) 1 d D . P A 1
O44A O 0.9671(4) 0.6047(3) 0.2177(3) 0.0729(8) Uani 0.738(4) 1 d D . P A 1
Cl4B Cl 1.0576(8) 0.5739(8) 0.2132(5) 0.0368(6) Uani 0.262(4) 1 d D . P A 2
O41B O 0.9606(10) 0.5751(9) 0.2676(7) 0.0729(8) Uani 0.262(4) 1 d D . P A 2
O44B O 1.0315(10) 0.5821(9) 0.1459(6) 0.0729(8) Uani 0.262(4) 1 d D . P A 2
O42B O 1.1202(14) 0.6483(10) 0.2139(13) 0.0729(8) Uani 0.262(4) 1 d D . P A 2
O43B O 1.1024(11) 0.4893(8) 0.2365(8) 0.0729(8) Uani 0.262(4) 1 d D . P A 2
N1S N 0.4143(2) -0.13324(18) 0.58852(15) 0.0245(6) Uani 1 1 d . . . . .
N2S N 0.9434(3) 0.3777(3) 0.3903(2) 0.0574(10) Uani 1 1 d . . . . .
N3S N 0.4539(3) -0.1013(2) 0.99035(17) 0.0382(8) Uani 1 1 d . . . . .
C1S C 0.3883(3) -0.0639(3) 0.5259(2) 0.0371(9) Uani 1 1 d . . . . .
H1SA H 0.3206 -0.0745 0.5222 0.056 Uiso 1 1 calc R U . . .
H1SB H 0.4352 -0.0689 0.4787 0.056 Uiso 1 1 calc R U . . .
H1SC H 0.3918 -0.0024 0.5353 0.056 Uiso 1 1 calc R U . . .
C2S C 0.9361(6) 0.4389(5) 0.4421(4) 0.124(3) Uani 1 1 d . . . . .
H2SA H 0.8924 0.4120 0.4905 0.186 Uiso 1 1 calc R U . . .
H2SB H 0.9085 0.4984 0.4211 0.186 Uiso 1 1 calc R U . . .
H2SC H 1.0024 0.4475 0.4496 0.186 Uiso 1 1 calc R U . . .
C3S C 0.4286(3) -0.0459(3) 0.9209(2) 0.0504(11) Uani 1 1 d . . . . .
H3SA H 0.4772 0.0031 0.8982 0.076 Uiso 1 1 calc R U . . .
H3SB H 0.3620 -0.0188 0.9334 0.076 Uiso 1 1 calc R U . . .
H3SC H 0.4300 -0.0854 0.8853 0.076 Uiso 1 1 calc R U . . .
O1S O 0.50035(18) -0.16172(17) 0.58130(14) 0.0337(6) Uani 1 1 d . . . . .
O2S O 0.34837(18) -0.16043(16) 0.64345(13) 0.0308(6) Uani 1 1 d . . . . .
O3S O 0.8735(3) 0.3754(3) 0.3616(2) 0.0890(13) Uani 1 1 d . . . . .
O4S O 1.0185(3) 0.3304(2) 0.3776(2) 0.0678(10) Uani 1 1 d . . . . .
O5S O 0.5333(3) -0.1394(3) 0.98561(19) 0.0768(11) Uani 1 1 d . . . . .
O6S O 0.3926(3) -0.1062(3) 1.04875(17) 0.0750(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N15 2.145(2) . ?
Co1 N16 2.147(2) . ?
Co1 N11 2.166(2) . ?
Co1 O11 2.264(2) . ?
Co1 O12 2.281(2) . ?
Co1 N12 2.300(2) . ?
Co1 N13 2.304(2) . ?
N11 C15 1.340(4) . ?
N11 C11 1.348(4) . ?
N12 C17 1.475(4) . ?
N12 C16 1.482(4) . ?
N12 C114 1.485(4) . ?
N13 C122 1.480(4) . ?
N13 C112 1.481(4) . ?
N13 C113 1.483(4) . ?
N14 C115 1.343(4) . ?
N14 C116 1.380(4) . ?
N14 H14 0.8799 . ?
N15 C123 1.321(4) . ?
N15 C124 1.405(4) . ?
N16 C115 1.320(4) . ?
N16 C121 1.409(4) . ?
N17 C123 1.348(4) . ?
N17 C129 1.382(4) . ?
N17 H17 0.9191 . ?
O11 C18 1.430(4) . ?
O11 C19 1.440(4) . ?
O12 C110 1.429(4) . ?
O12 C111 1.438(4) . ?
C11 C12 1.383(4) . ?
C11 C113 1.508(4) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.504(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C110 1.497(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.500(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.489(4) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C116 C117 1.393(4) . ?
C116 C121 1.402(4) . ?
C117 C118 1.376(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.400(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.381(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.398(4) . ?
C120 H120 0.9500 . ?
C122 C123 1.488(4) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C124 C125 1.395(4) . ?
C124 C129 1.403(4) . ?
C125 C126 1.380(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.398(5) . ?
C126 H126 0.9500 . ?
C127 C128 1.380(5) . ?
C127 H127 0.9500 . ?
C128 C129 1.388(5) . ?
C128 H128 0.9500 . ?
Co2 N25 2.135(2) . ?
Co2 N24 2.156(2) . ?
Co2 N21 2.158(3) . ?
Co2 O21 2.260(2) . ?
Co2 O22 2.273(2) . ?
Co2 N22 2.302(2) . ?
Co2 N23 2.305(2) . ?
N21 C25 1.336(4) . ?
N21 C21 1.349(4) . ?
N22 C214 1.475(4) . ?
N22 C27 1.480(4) . ?
N22 C26 1.485(4) . ?
N23 C212 1.470(4) . ?
N23 C213 1.480(4) . ?
N23 C222 1.487(4) . ?
N24 C215 1.326(4) . ?
N24 C216 1.405(4) . ?
N25 C223 1.319(4) . ?
N25 C224 1.405(4) . ?
N26 C215 1.341(4) . ?
N26 C221 1.381(4) . ?
N26 H26 0.8909 . ?
N27 C223 1.345(4) . ?
N27 C229 1.381(4) . ?
N27 H27 0.8692 . ?
O21 C29 1.436(4) . ?
O21 C28 1.436(4) . ?
O22 C210 1.431(4) . ?
O22 C211 1.436(4) . ?
C21 C22 1.384(4) . ?
C21 C213 1.505(4) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.505(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.501(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C210 1.504(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.508(5) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 C215 1.484(4) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C216 C217 1.390(4) . ?
C216 C221 1.413(4) . ?
C217 C218 1.377(4) . ?
C217 H217 0.9500 . ?
C218 C219 1.405(5) . ?
C218 H218 0.9500 . ?
C219 C220 1.374(5) . ?
C219 H219 0.9500 . ?
C220 C221 1.393(4) . ?
C220 H220 0.9500 . ?
C222 C223 1.482(5) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C224 C225 1.383(5) . ?
C224 C229 1.409(4) . ?
C225 C226 1.388(5) . ?
C225 H225 0.9500 . ?
C226 C227 1.399(5) . ?
C226 H226 0.9500 . ?
C227 C228 1.373(5) . ?
C227 H227 0.9500 . ?
C228 C229 1.382(5) . ?
C228 H228 0.9500 . ?
Cl1 O11A 1.426(3) . ?
Cl1 O12A 1.433(3) . ?
Cl1 O14A 1.436(3) . ?
Cl1 O13A 1.444(2) . ?
Cl2 O21A 1.408(3) . ?
Cl2 O23A 1.420(3) . ?
Cl2 O24A 1.424(3) . ?
Cl2 O22A 1.432(3) . ?
Cl3 O33A 1.427(3) . ?
Cl3 O34A 1.430(3) . ?
Cl3 O31A 1.432(3) . ?
Cl3 O32A 1.432(3) . ?
Cl4A O43A 1.407(5) . ?
Cl4A O44A 1.385(6) . ?
Cl4A O42A 1.451(6) . ?
Cl4A O41A 1.428(5) . ?
Cl4B O44B 1.369(12) . ?
Cl4B O43B 1.397(12) . ?
Cl4B O42B 1.458(13) . ?
Cl4B O41B 1.484(13) . ?
N1S O2S 1.215(4) . ?
N1S O1S 1.224(3) . ?
N1S C1S 1.478(4) . ?
N2S O3S 1.217(5) . ?
N2S O4S 1.224(5) . ?
N2S C2S 1.457(7) . ?
N3S O5S 1.196(4) . ?
N3S O6S 1.207(4) . ?
N3S C3S 1.481(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N15 Co1 N16 169.58(9) . . ?
N15 Co1 N11 93.11(9) . . ?
N16 Co1 N11 97.07(9) . . ?
N15 Co1 O11 84.66(9) . . ?
N16 Co1 O11 85.71(9) . . ?
N11 Co1 O11 145.11(8) . . ?
N15 Co1 O12 87.65(8) . . ?
N16 Co1 O12 85.42(8) . . ?
N11 Co1 O12 144.09(9) . . ?
O11 Co1 O12 70.74(7) . . ?
N15 Co1 N12 103.06(9) . . ?
N16 Co1 N12 78.11(9) . . ?
N11 Co1 N12 72.09(9) . . ?
O11 Co1 N12 74.54(8) . . ?
O12 Co1 N12 142.45(8) . . ?
N15 Co1 N13 78.89(9) . . ?
N16 Co1 N13 106.42(9) . . ?
N11 Co1 N13 71.75(9) . . ?
O11 Co1 N13 140.76(8) . . ?
O12 Co1 N13 73.20(8) . . ?
N12 Co1 N13 143.84(9) . . ?
C15 N11 C11 119.8(3) . . ?
C15 N11 Co1 119.7(2) . . ?
C11 N11 Co1 120.54(19) . . ?
C17 N12 C16 111.9(2) . . ?
C17 N12 C114 111.4(2) . . ?
C16 N12 C114 109.4(2) . . ?
C17 N12 Co1 109.68(18) . . ?
C16 N12 Co1 106.64(17) . . ?
C114 N12 Co1 107.58(17) . . ?
C122 N13 C112 111.7(2) . . ?
C122 N13 C113 109.8(2) . . ?
C112 N13 C113 110.2(2) . . ?
C122 N13 Co1 107.96(17) . . ?
C112 N13 Co1 109.46(18) . . ?
C113 N13 Co1 107.66(17) . . ?
C115 N14 C116 107.4(3) . . ?
C115 N14 H14 126.5 . . ?
C116 N14 H14 126.1 . . ?
C123 N15 C124 104.8(2) . . ?
C123 N15 Co1 113.24(19) . . ?
C124 N15 Co1 140.5(2) . . ?
C115 N16 C121 104.8(2) . . ?
C115 N16 Co1 113.43(19) . . ?
C121 N16 Co1 140.4(2) . . ?
C123 N17 C129 107.2(3) . . ?
C123 N17 H17 128.2 . . ?
C129 N17 H17 124.4 . . ?
C18 O11 C19 112.7(2) . . ?
C18 O11 Co1 114.54(17) . . ?
C19 O11 Co1 115.50(18) . . ?
C110 O12 C111 113.4(2) . . ?
C110 O12 Co1 115.12(18) . . ?
C111 O12 Co1 115.46(17) . . ?
N11 C11 C12 121.8(3) . . ?
N11 C11 C113 113.8(3) . . ?
C12 C11 C113 124.4(3) . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
N11 C15 C14 121.3(3) . . ?
N11 C15 C16 114.2(3) . . ?
C14 C15 C16 124.5(3) . . ?
N12 C16 C15 108.3(2) . . ?
N12 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N12 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N12 C17 C18 111.5(2) . . ?
N12 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N12 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
O11 C18 C17 107.1(2) . . ?
O11 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
O11 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
O11 C19 C110 106.2(3) . . ?
O11 C19 H19A 110.5 . . ?
C110 C19 H19A 110.5 . . ?
O11 C19 H19B 110.5 . . ?
C110 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
O12 C110 C19 106.4(3) . . ?
O12 C110 H11A 110.5 . . ?
C19 C110 H11A 110.5 . . ?
O12 C110 H11B 110.5 . . ?
C19 C110 H11B 110.5 . . ?
H11A C110 H11B 108.6 . . ?
O12 C111 C112 105.8(2) . . ?
O12 C111 H11C 110.6 . . ?
C112 C111 H11C 110.6 . . ?
O12 C111 H11D 110.6 . . ?
C112 C111 H11D 110.6 . . ?
H11C C111 H11D 108.7 . . ?
N13 C112 C111 109.9(2) . . ?
N13 C112 H11E 109.7 . . ?
C111 C112 H11E 109.7 . . ?
N13 C112 H11F 109.7 . . ?
C111 C112 H11F 109.7 . . ?
H11E C112 H11F 108.2 . . ?
N13 C113 C11 108.4(2) . . ?
N13 C113 H11G 110.0 . . ?
C11 C113 H11G 110.0 . . ?
N13 C113 H11H 110.0 . . ?
C11 C113 H11H 110.0 . . ?
H11G C113 H11H 108.4 . . ?
N12 C114 C115 110.1(2) . . ?
N12 C114 H11I 109.6 . . ?
C115 C114 H11I 109.6 . . ?
N12 C114 H11J 109.6 . . ?
C115 C114 H11J 109.6 . . ?
H11I C114 H11J 108.2 . . ?
N16 C115 N14 113.4(3) . . ?
N16 C115 C114 123.4(3) . . ?
N14 C115 C114 123.3(3) . . ?
N14 C116 C117 131.8(3) . . ?
N14 C116 C121 105.7(3) . . ?
C117 C116 C121 122.5(3) . . ?
C118 C117 C116 117.2(3) . . ?
C118 C117 H117 121.4 . . ?
C116 C117 H117 121.4 . . ?
C117 C118 C119 121.1(3) . . ?
C117 C118 H118 119.5 . . ?
C119 C118 H118 119.5 . . ?
C120 C119 C118 121.8(3) . . ?
C120 C119 H119 119.1 . . ?
C118 C119 H119 119.1 . . ?
C119 C120 C121 118.0(3) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C120 C121 C116 119.4(3) . . ?
C120 C121 N16 131.9(3) . . ?
C116 C121 N16 108.7(3) . . ?
N13 C122 C123 111.8(2) . . ?
N13 C122 H12A 109.3 . . ?
C123 C122 H12A 109.3 . . ?
N13 C122 H12B 109.3 . . ?
C123 C122 H12B 109.3 . . ?
H12A C122 H12B 107.9 . . ?
N15 C123 N17 113.4(3) . . ?
N15 C123 C122 123.8(3) . . ?
N17 C123 C122 122.8(3) . . ?
C125 C124 C129 119.5(3) . . ?
C125 C124 N15 131.6(3) . . ?
C129 C124 N15 108.9(3) . . ?
C126 C125 C124 117.8(3) . . ?
C126 C125 H125 121.1 . . ?
C124 C125 H125 121.1 . . ?
C125 C126 C127 121.9(3) . . ?
C125 C126 H126 119.0 . . ?
C127 C126 H126 119.0 . . ?
C128 C127 C126 121.2(3) . . ?
C128 C127 H127 119.4 . . ?
C126 C127 H127 119.4 . . ?
C127 C128 C129 116.8(3) . . ?
C127 C128 H128 121.6 . . ?
C129 C128 H128 121.6 . . ?
N17 C129 C128 131.6(3) . . ?
N17 C129 C124 105.7(3) . . ?
C128 C129 C124 122.8(3) . . ?
N25 Co2 N24 170.92(9) . . ?
N25 Co2 N21 92.69(9) . . ?
N24 Co2 N21 96.35(9) . . ?
N25 Co2 O21 86.23(9) . . ?
N24 Co2 O21 86.98(9) . . ?
N21 Co2 O21 143.90(9) . . ?
N25 Co2 O22 86.58(8) . . ?
N24 Co2 O22 85.51(8) . . ?
N21 Co2 O22 145.00(9) . . ?
O21 Co2 O22 71.04(8) . . ?
N25 Co2 N22 105.57(9) . . ?
N24 Co2 N22 78.25(9) . . ?
N21 Co2 N22 71.61(9) . . ?
O21 Co2 N22 73.97(8) . . ?
O22 Co2 N22 142.00(8) . . ?
N25 Co2 N23 78.75(9) . . ?
N24 Co2 N23 103.19(9) . . ?
N21 Co2 N23 72.16(9) . . ?
O21 Co2 N23 142.01(8) . . ?
O22 Co2 N23 73.39(8) . . ?
N22 Co2 N23 143.66(9) . . ?
C25 N21 C21 119.9(3) . . ?
C25 N21 Co2 119.8(2) . . ?
C21 N21 Co2 120.3(2) . . ?
C214 N22 C27 110.9(2) . . ?
C214 N22 C26 110.0(2) . . ?
C27 N22 C26 111.9(2) . . ?
C214 N22 Co2 107.10(17) . . ?
C27 N22 Co2 110.27(18) . . ?
C26 N22 Co2 106.42(17) . . ?
C212 N23 C213 111.4(3) . . ?
C212 N23 C222 111.1(2) . . ?
C213 N23 C222 109.8(2) . . ?
C212 N23 Co2 108.98(19) . . ?
C213 N23 Co2 107.19(17) . . ?
C222 N23 Co2 108.24(18) . . ?
C215 N24 C216 105.1(2) . . ?
C215 N24 Co2 112.64(19) . . ?
C216 N24 Co2 140.60(19) . . ?
C223 N25 C224 105.6(2) . . ?
C223 N25 Co2 113.4(2) . . ?
C224 N25 Co2 139.7(2) . . ?
C215 N26 C221 107.5(2) . . ?
C215 N26 H26 131.4 . . ?
C221 N26 H26 120.6 . . ?
C223 N27 C229 107.9(3) . . ?
C223 N27 H27 133.2 . . ?
C229 N27 H27 118.6 . . ?
C29 O21 C28 112.2(2) . . ?
C29 O21 Co2 116.21(19) . . ?
C28 O21 Co2 114.26(18) . . ?
C210 O22 C211 113.8(2) . . ?
C210 O22 Co2 114.12(18) . . ?
C211 O22 Co2 115.79(18) . . ?
N21 C21 C22 121.7(3) . . ?
N21 C21 C213 113.8(3) . . ?
C22 C21 C213 124.5(3) . . ?
C23 C22 C21 118.3(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N21 C25 C24 121.5(3) . . ?
N21 C25 C26 114.4(3) . . ?
C24 C25 C26 124.1(3) . . ?
N22 C26 C25 107.3(2) . . ?
N22 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
N22 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
N22 C27 C28 111.2(3) . . ?
N22 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N22 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O21 C28 C27 106.2(3) . . ?
O21 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O21 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
O21 C29 C210 106.3(3) . . ?
O21 C29 H29A 110.5 . . ?
C210 C29 H29A 110.5 . . ?
O21 C29 H29B 110.5 . . ?
C210 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
O22 C210 C29 106.3(3) . . ?
O22 C210 H21A 110.5 . . ?
C29 C210 H21A 110.5 . . ?
O22 C210 H21B 110.5 . . ?
C29 C210 H21B 110.5 . . ?
H21A C210 H21B 108.7 . . ?
O22 C211 C212 105.7(2) . . ?
O22 C211 H21C 110.6 . . ?
C212 C211 H21C 110.6 . . ?
O22 C211 H21D 110.6 . . ?
C212 C211 H21D 110.6 . . ?
H21C C211 H21D 108.7 . . ?
N23 C212 C211 110.2(3) . . ?
N23 C212 H21E 109.6 . . ?
C211 C212 H21E 109.6 . . ?
N23 C212 H21F 109.6 . . ?
C211 C212 H21F 109.6 . . ?
H21E C212 H21F 108.1 . . ?
N23 C213 C21 108.5(2) . . ?
N23 C213 H21G 110.0 . . ?
C21 C213 H21G 110.0 . . ?
N23 C213 H21H 110.0 . . ?
C21 C213 H21H 110.0 . . ?
H21G C213 H21H 108.4 . . ?
N22 C214 C215 110.7(2) . . ?
N22 C214 H21I 109.5 . . ?
C215 C214 H21I 109.5 . . ?
N22 C214 H21J 109.5 . . ?
C215 C214 H21J 109.5 . . ?
H21I C214 H21J 108.1 . . ?
N24 C215 N26 113.3(3) . . ?
N24 C215 C214 123.4(3) . . ?
N26 C215 C214 123.3(3) . . ?
C217 C216 N24 132.6(3) . . ?
C217 C216 C221 119.1(3) . . ?
N24 C216 C221 108.3(3) . . ?
C218 C217 C216 118.6(3) . . ?
C218 C217 H217 120.7 . . ?
C216 C217 H217 120.7 . . ?
C217 C218 C219 121.5(3) . . ?
C217 C218 H218 119.2 . . ?
C219 C218 H218 119.2 . . ?
C220 C219 C218 121.3(3) . . ?
C220 C219 H219 119.3 . . ?
C218 C219 H219 119.3 . . ?
C219 C220 C221 116.9(3) . . ?
C219 C220 H220 121.5 . . ?
C221 C220 H220 121.5 . . ?
N26 C221 C220 131.8(3) . . ?
N26 C221 C216 105.7(3) . . ?
C220 C221 C216 122.6(3) . . ?
C223 C222 N23 111.0(2) . . ?
C223 C222 H22A 109.4 . . ?
N23 C222 H22A 109.4 . . ?
C223 C222 H22B 109.4 . . ?
N23 C222 H22B 109.4 . . ?
H22A C222 H22B 108.0 . . ?
N25 C223 N27 112.8(3) . . ?
N25 C223 C222 124.2(3) . . ?
N27 C223 C222 123.0(3) . . ?
C225 C224 N25 132.0(3) . . ?
C225 C224 C229 119.6(3) . . ?
N25 C224 C229 108.4(3) . . ?
C224 C225 C226 118.1(3) . . ?
C224 C225 H225 120.9 . . ?
C226 C225 H225 120.9 . . ?
C225 C226 C227 121.1(3) . . ?
C225 C226 H226 119.4 . . ?
C227 C226 H226 119.4 . . ?
C228 C227 C226 121.6(3) . . ?
C228 C227 H227 119.2 . . ?
C226 C227 H227 119.2 . . ?
C227 C228 C229 117.0(3) . . ?
C227 C228 H228 121.5 . . ?
C229 C228 H228 121.5 . . ?
N27 C229 C228 132.1(3) . . ?
N27 C229 C224 105.4(3) . . ?
C228 C229 C224 122.5(3) . . ?
O11A Cl1 O12A 110.5(2) . . ?
O11A Cl1 O14A 109.80(18) . . ?
O12A Cl1 O14A 108.52(17) . . ?
O11A Cl1 O13A 109.34(15) . . ?
O12A Cl1 O13A 109.22(17) . . ?
O14A Cl1 O13A 109.48(17) . . ?
O21A Cl2 O23A 109.2(3) . . ?
O21A Cl2 O24A 107.1(2) . . ?
O23A Cl2 O24A 109.5(2) . . ?
O21A Cl2 O22A 112.0(2) . . ?
O23A Cl2 O22A 109.47(19) . . ?
O24A Cl2 O22A 109.48(17) . . ?
O33A Cl3 O34A 110.45(19) . . ?
O33A Cl3 O31A 107.89(19) . . ?
O34A Cl3 O31A 108.7(2) . . ?
O33A Cl3 O32A 109.55(18) . . ?
O34A Cl3 O32A 109.40(19) . . ?
O31A Cl3 O32A 110.9(2) . . ?
O43A Cl4A O44A 117.9(4) . . ?
O43A Cl4A O42A 109.2(4) . . ?
O44A Cl4A O42A 104.2(4) . . ?
O43A Cl4A O41A 106.9(4) . . ?
O44A Cl4A O41A 111.1(4) . . ?
O42A Cl4A O41A 107.1(4) . . ?
O44B Cl4B O43B 113.0(10) . . ?
O44B Cl4B O42B 113.1(13) . . ?
O43B Cl4B O42B 110.0(9) . . ?
O44B Cl4B O41B 103.5(9) . . ?
O43B Cl4B O41B 106.0(11) . . ?
O42B Cl4B O41B 110.9(10) . . ?
O2S N1S O1S 123.8(3) . . ?
O2S N1S C1S 118.0(3) . . ?
O1S N1S C1S 118.2(3) . . ?
O3S N2S O4S 122.5(5) . . ?
O3S N2S C2S 118.2(6) . . ?
O4S N2S C2S 119.3(5) . . ?
O5S N3S O6S 123.5(4) . . ?
O5S N3S C3S 118.5(3) . . ?
O6S N3S C3S 117.9(4) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C3S H3SA 109.5 . . ?
N3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

_refine_diff_density_max         1.034
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.075



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

data_04
_database_code_depnum_ccdc_archive 'CCDC 1942112'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University
Czech Republic
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H33 N7 Ni O2), 4(Cl O4), 3(C H3 N O2)'
_chemical_formula_sum            'C61 H75 Cl4 N17 Ni2 O26'
_chemical_formula_weight         1721.60

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.8336(4)
_cell_length_b                   14.9837(4)
_cell_length_c                   18.6193(5)
_cell_angle_alpha                76.9370(10)
_cell_angle_beta                 76.3470(10)
_cell_angle_gamma                86.0280(10)
_cell_volume                     3652.76(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      2.3059
_cell_measurement_theta_max      27.5223

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'NoniusKappa+Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61058
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.153
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16876
_reflns_number_gt                13559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2018.1.0.3'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+5.5450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16876
_refine_ls_number_parameters     994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.05174(2) 1.03429(2) 0.23324(2) 0.01552(8) Uani 1 1 d . . . . .
N11 N -0.03713(16) 0.92262(14) 0.27799(12) 0.0163(4) Uani 1 1 d . . . . .
N12 N 0.15603(16) 0.91622(14) 0.22297(12) 0.0173(4) Uani 1 1 d . . . . .
N13 N -0.10655(16) 1.09117(14) 0.26949(12) 0.0168(4) Uani 1 1 d . . . . .
N14 N 0.14417(18) 0.96893(16) 0.02356(12) 0.0219(5) Uani 1 1 d . . . . .
H14 H 0.1769 0.9267 0.0009 0.026 Uiso 1 1 d R U . . .
N15 N 0.05760(16) 1.06190(15) 0.33787(12) 0.0176(4) Uani 1 1 d . . . . .
N16 N 0.06962(16) 1.03606(15) 0.11789(12) 0.0175(4) Uani 1 1 d . . . . .
N17 N -0.02290(17) 1.11794(16) 0.43727(12) 0.0224(5) Uani 1 1 d . . . . .
H17 H -0.0731 1.1410 0.4703 0.027 Uiso 1 1 d R U . . .
O11 O 0.21149(14) 1.09832(12) 0.19589(11) 0.0219(4) Uani 1 1 d . . . . .
O12 O 0.05018(14) 1.20357(13) 0.18807(11) 0.0230(4) Uani 1 1 d . . . . .
C11 C -0.13638(19) 0.93007(18) 0.28365(14) 0.0181(5) Uani 1 1 d . . . . .
C12 C -0.1968(2) 0.85446(19) 0.31396(16) 0.0234(6) Uani 1 1 d . . . . .
H12 H -0.2666 0.8599 0.3180 0.028 Uiso 1 1 calc R U . . .
C13 C -0.1527(2) 0.77052(19) 0.33830(16) 0.0264(6) Uani 1 1 d . . . . .
H13 H -0.1927 0.7177 0.3591 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0504(2) 0.76305(18) 0.33244(15) 0.0234(6) Uani 1 1 d . . . . .
H14A H -0.0197 0.7058 0.3491 0.028 Uiso 1 1 calc R U . . .
C15 C 0.00524(19) 0.84139(17) 0.30173(14) 0.0180(5) Uani 1 1 d . . . . .
C16 C 0.11666(19) 0.84504(18) 0.29155(15) 0.0197(5) Uani 1 1 d . . . . .
H16A H 0.1325 0.8603 0.3365 0.024 Uiso 1 1 calc R U . . .
H16B H 0.1475 0.7847 0.2857 0.024 Uiso 1 1 calc R U . . .
C17 C 0.25949(19) 0.94064(19) 0.21757(16) 0.0226(6) Uani 1 1 d . . . . .
H17A H 0.3056 0.8946 0.1966 0.027 Uiso 1 1 calc R U . . .
H17B H 0.2688 0.9396 0.2689 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2843(2) 1.03489(19) 0.16755(17) 0.0251(6) Uani 1 1 d . . . . .
H18A H 0.3516 1.0524 0.1686 0.030 Uiso 1 1 calc R U . . .
H18B H 0.2832 1.0347 0.1146 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2234(2) 1.1891(2) 0.1505(2) 0.0321(7) Uani 1 1 d . . . . .
H19A H 0.2201 1.1895 0.0979 0.038 Uiso 1 1 calc R U . . .
H19B H 0.2884 1.2136 0.1496 0.038 Uiso 1 1 calc R U . . .
C110 C 0.1396(2) 1.2464(2) 0.1858(2) 0.0324(7) Uani 1 1 d . . . . .
H11A H 0.1446 1.2486 0.2376 0.039 Uiso 1 1 calc R U . . .
H11B H 0.1417 1.3098 0.1551 0.039 Uiso 1 1 calc R U . . .
C111 C -0.0379(2) 1.24571(19) 0.22352(17) 0.0264(6) Uani 1 1 d . . . . .
H11C H -0.0473 1.3079 0.1935 0.032 Uiso 1 1 calc R U . . .
H11D H -0.0343 1.2506 0.2749 0.032 Uiso 1 1 calc R U . . .
C112 C -0.1225(2) 1.18510(18) 0.22753(16) 0.0230(6) Uani 1 1 d . . . . .
H11E H -0.1859 1.2106 0.2531 0.028 Uiso 1 1 calc R U . . .
H11F H -0.1275 1.1835 0.1757 0.028 Uiso 1 1 calc R U . . .
C113 C -0.17263(19) 1.02590(18) 0.25617(15) 0.0190(5) Uani 1 1 d . . . . .
H11G H -0.1714 1.0367 0.2015 0.023 Uiso 1 1 calc R U . . .
H11H H -0.2419 1.0345 0.2838 0.023 Uiso 1 1 calc R U . . .
C114 C 0.1471(2) 0.88452(18) 0.15496(15) 0.0203(5) Uani 1 1 d . . . . .
H11I H 0.0955 0.8371 0.1694 0.024 Uiso 1 1 calc R U . . .
H11J H 0.2111 0.8571 0.1326 0.024 Uiso 1 1 calc R U . . .
C115 C 0.11965(19) 0.96339(18) 0.09858(14) 0.0189(5) Uani 1 1 d . . . . .
C116 C 0.1082(2) 1.05156(19) -0.01069(15) 0.0219(5) Uani 1 1 d . . . . .
C117 C 0.1146(2) 1.0927(2) -0.08661(16) 0.0294(6) Uani 1 1 d . . . . .
H117 H 0.1484 1.0632 -0.1258 0.035 Uiso 1 1 calc R U . . .
C118 C 0.0702(2) 1.1770(2) -0.10248(16) 0.0289(6) Uani 1 1 d . . . . .
H118 H 0.0723 1.2065 -0.1537 0.035 Uiso 1 1 calc R U . . .
C119 C 0.0215(2) 1.2208(2) -0.04427(17) 0.0290(6) Uani 1 1 d . . . . .
H119 H -0.0095 1.2790 -0.0570 0.035 Uiso 1 1 calc R U . . .
C120 C 0.0174(2) 1.18134(19) 0.03109(15) 0.0239(6) Uani 1 1 d . . . . .
H120 H -0.0143 1.2123 0.0699 0.029 Uiso 1 1 calc R U . . .
C121 C 0.0611(2) 1.09471(18) 0.04841(14) 0.0193(5) Uani 1 1 d . . . . .
C122 C -0.12406(19) 1.08708(19) 0.35183(14) 0.0205(5) Uani 1 1 d . . . . .
H12A H -0.1597 1.0302 0.3803 0.025 Uiso 1 1 calc R U . . .
H12B H -0.1665 1.1399 0.3645 0.025 Uiso 1 1 calc R U . . .
C123 C -0.02880(19) 1.08888(17) 0.37495(14) 0.0177(5) Uani 1 1 d . . . . .
C124 C 0.1267(2) 1.07584(17) 0.37875(14) 0.0180(5) Uani 1 1 d . . . . .
C125 C 0.2299(2) 1.06352(19) 0.36664(16) 0.0227(5) Uani 1 1 d . . . . .
H125 H 0.2665 1.0402 0.3246 0.027 Uiso 1 1 calc R U . . .
C126 C 0.2774(2) 1.0862(2) 0.41763(16) 0.0268(6) Uani 1 1 d . . . . .
H126 H 0.3475 1.0781 0.4101 0.032 Uiso 1 1 calc R U . . .
C127 C 0.2249(2) 1.1206(2) 0.47983(17) 0.0296(6) Uani 1 1 d . . . . .
H127 H 0.2600 1.1351 0.5137 0.035 Uiso 1 1 calc R U . . .
C128 C 0.1231(2) 1.1339(2) 0.49296(16) 0.0295(6) Uani 1 1 d . . . . .
H128 H 0.0869 1.1574 0.5350 0.035 Uiso 1 1 calc R U . . .
C129 C 0.0762(2) 1.11114(18) 0.44138(15) 0.0216(5) Uani 1 1 d . . . . .
Ni2 Ni 0.53732(3) 0.53783(2) 0.23868(2) 0.01678(8) Uani 1 1 d . . . . .
N21 N 0.42950(17) 0.44148(15) 0.27356(11) 0.0175(4) Uani 1 1 d . . . . .
N22 N 0.61899(16) 0.40195(14) 0.26253(12) 0.0173(4) Uani 1 1 d . . . . .
N23 N 0.39378(17) 0.61918(15) 0.23956(12) 0.0196(4) Uani 1 1 d . . . . .
N24 N 0.56504(17) 0.53936(14) 0.34509(12) 0.0180(4) Uani 1 1 d . . . . .
N25 N 0.53503(17) 0.56034(15) 0.12445(12) 0.0187(4) Uani 1 1 d . . . . .
N26 N 0.63152(17) 0.46157(15) 0.43932(12) 0.0206(5) Uani 1 1 d . . . . .
H26 H 0.6621 0.4191 0.4682 0.025 Uiso 1 1 d R U . . .
N27 N 0.45831(19) 0.63150(16) 0.03447(13) 0.0247(5) Uani 1 1 d . . . . .
H27 H 0.4191 0.6649 0.0088 0.030 Uiso 1 1 d R U . . .
O21 O 0.71282(15) 0.56607(13) 0.19019(11) 0.0246(4) Uani 1 1 d . . . . .
O22 O 0.57741(15) 0.69814(13) 0.21151(11) 0.0241(4) Uani 1 1 d . . . . .
C21 C 0.3347(2) 0.46608(19) 0.30049(14) 0.0204(5) Uani 1 1 d . . . . .
C22 C 0.2588(2) 0.4027(2) 0.32343(16) 0.0274(6) Uani 1 1 d . . . . .
H22 H 0.1920 0.4204 0.3422 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2838(2) 0.3121(2) 0.31808(16) 0.0293(7) Uani 1 1 d . . . . .
H23 H 0.2335 0.2671 0.3335 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3818(2) 0.28761(19) 0.29023(15) 0.0258(6) Uani 1 1 d . . . . .
H24 H 0.3993 0.2261 0.2865 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4535(2) 0.35433(17) 0.26800(14) 0.0192(5) Uani 1 1 d . . . . .
C26 C 0.5627(2) 0.33788(17) 0.23766(15) 0.0205(5) Uani 1 1 d . . . . .
H26A H 0.5815 0.2737 0.2575 0.025 Uiso 1 1 calc R U . . .
H26B H 0.5779 0.3493 0.1817 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7258(2) 0.40505(19) 0.22465(17) 0.0256(6) Uani 1 1 d . . . . .
H27A H 0.7337 0.3988 0.1718 0.031 Uiso 1 1 calc R U . . .
H27B H 0.7614 0.3529 0.2510 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7712(2) 0.4938(2) 0.22485(18) 0.0281(6) Uani 1 1 d . . . . .
H28A H 0.7695 0.4985 0.2773 0.034 Uiso 1 1 calc R U . . .
H28B H 0.8413 0.4971 0.1959 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7459(2) 0.6552(2) 0.1877(2) 0.0356(7) Uani 1 1 d . . . . .
H29A H 0.8120 0.6667 0.1528 0.043 Uiso 1 1 calc R U . . .
H29B H 0.7510 0.6605 0.2387 0.043 Uiso 1 1 calc R U . . .
C210 C 0.6705(2) 0.7226(2) 0.16024(19) 0.0331(7) Uani 1 1 d . . . . .
H21A H 0.6879 0.7857 0.1598 0.040 Uiso 1 1 calc R U . . .
H21B H 0.6674 0.7194 0.1083 0.040 Uiso 1 1 calc R U . . .
C211 C 0.4956(2) 0.75672(19) 0.19489(18) 0.0286(6) Uani 1 1 d . . . . .
H21C H 0.4916 0.7620 0.1417 0.034 Uiso 1 1 calc R U . . .
H21D H 0.5037 0.8187 0.2027 0.034 Uiso 1 1 calc R U . . .
C212 C 0.4034(2) 0.71317(19) 0.24835(18) 0.0266(6) Uani 1 1 d . . . . .
H21E H 0.4068 0.7118 0.3011 0.032 Uiso 1 1 calc R U . . .
H21F H 0.3442 0.7502 0.2380 0.032 Uiso 1 1 calc R U . . .
C213 C 0.3210(2) 0.56577(19) 0.30354(15) 0.0234(6) Uani 1 1 d . . . . .
H21G H 0.2525 0.5865 0.2999 0.028 Uiso 1 1 calc R U . . .
H21H H 0.3317 0.5749 0.3521 0.028 Uiso 1 1 calc R U . . .
C214 C 0.6056(2) 0.37595(17) 0.34594(14) 0.0196(5) Uani 1 1 d . . . . .
H21I H 0.6624 0.3369 0.3589 0.024 Uiso 1 1 calc R U . . .
H21J H 0.5440 0.3405 0.3686 0.024 Uiso 1 1 calc R U . . .
C215 C 0.5995(2) 0.45957(18) 0.37692(14) 0.0187(5) Uani 1 1 d . . . . .
C216 C 0.57659(19) 0.60004(18) 0.39016(14) 0.0184(5) Uani 1 1 d . . . . .
C217 C 0.5570(2) 0.69352(18) 0.38518(15) 0.0223(5) Uani 1 1 d . . . . .
H217 H 0.5300 0.7290 0.3452 0.027 Uiso 1 1 calc R U . . .
C218 C 0.5778(2) 0.73304(19) 0.43953(16) 0.0250(6) Uani 1 1 d . . . . .
H218 H 0.5635 0.7964 0.4372 0.030 Uiso 1 1 calc R U . . .
C219 C 0.6197(2) 0.6823(2) 0.49875(16) 0.0263(6) Uani 1 1 d . . . . .
H219 H 0.6335 0.7120 0.5352 0.032 Uiso 1 1 calc R U . . .
C220 C 0.6407(2) 0.5901(2) 0.50420(15) 0.0259(6) Uani 1 1 d . . . . .
H220 H 0.6696 0.5553 0.5435 0.031 Uiso 1 1 calc R U . . .
C221 C 0.6180(2) 0.55038(18) 0.45000(14) 0.0201(5) Uani 1 1 d . . . . .
C222 C 0.3648(2) 0.62006(19) 0.16757(15) 0.0229(6) Uani 1 1 d . . . . .
H22A H 0.3332 0.6799 0.1501 0.027 Uiso 1 1 calc R U . . .
H22B H 0.3157 0.5715 0.1759 0.027 Uiso 1 1 calc R U . . .
C223 C 0.4538(2) 0.60441(18) 0.10876(14) 0.0198(5) Uani 1 1 d . . . . .
C224 C 0.5979(2) 0.55777(18) 0.05357(14) 0.0197(5) Uani 1 1 d . . . . .
C225 C 0.6922(2) 0.5192(2) 0.03295(16) 0.0278(6) Uani 1 1 d . . . . .
H225 H 0.7267 0.4885 0.0702 0.033 Uiso 1 1 calc R U . . .
C226 C 0.7343(2) 0.5269(2) -0.04362(17) 0.0337(7) Uani 1 1 d . . . . .
H226 H 0.7977 0.4997 -0.0588 0.040 Uiso 1 1 calc R U . . .
C227 C 0.6846(3) 0.5742(2) -0.09911(16) 0.0326(7) Uani 1 1 d . . . . .
H227 H 0.7159 0.5793 -0.1511 0.039 Uiso 1 1 calc R U . . .
C228 C 0.5924(2) 0.6130(2) -0.07993(16) 0.0300(7) Uani 1 1 d . . . . .
H228 H 0.5592 0.6452 -0.1175 0.036 Uiso 1 1 calc R U . . .
C229 C 0.5489(2) 0.60334(19) -0.00312(15) 0.0235(6) Uani 1 1 d . . . . .
Cl1 Cl 0.25529(6) 0.75580(5) -0.04954(4) 0.03207(17) Uani 1 1 d . . . . .
O11A O 0.1965(2) 0.69621(17) -0.07160(16) 0.0513(7) Uani 1 1 d . . . . .
O12A O 0.2374(2) 0.7389(2) 0.03109(14) 0.0515(7) Uani 1 1 d . . . . .
O13A O 0.22943(17) 0.85010(15) -0.07885(13) 0.0361(5) Uani 1 1 d . . . . .
O14A O 0.35959(19) 0.7394(2) -0.07907(15) 0.0504(7) Uani 1 1 d . . . . .
Cl2 Cl 0.46374(6) 0.01440(5) 0.71819(4) 0.03334(17) Uani 1 1 d . . . . .
O21A O 0.5506(2) 0.0583(3) 0.7172(3) 0.0970(14) Uani 1 1 d . . . . .
O22A O 0.4416(2) 0.03242(19) 0.64447(14) 0.0497(7) Uani 1 1 d . . . . .
O23A O 0.4748(4) -0.0812(2) 0.7441(2) 0.0985(16) Uani 1 1 d . . . . .
O24A O 0.3839(2) 0.0499(2) 0.76916(15) 0.0513(7) Uani 1 1 d . . . . .
Cl3 Cl 0.75232(6) 0.24576(5) 0.53895(4) 0.03579(18) Uani 1 1 d . . . . .
O31A O 0.7294(3) 0.2353(2) 0.47004(17) 0.0670(9) Uani 1 1 d . . . . .
O32A O 0.6992(2) 0.1815(2) 0.60327(17) 0.0623(8) Uani 1 1 d . . . . .
O33A O 0.7247(2) 0.33668(17) 0.54781(14) 0.0463(6) Uani 1 1 d . . . . .
O34A O 0.8573(2) 0.2310(2) 0.53271(14) 0.0523(7) Uani 1 1 d . . . . .
Cl4 Cl 1.06425(7) 0.58357(6) 0.23026(6) 0.0482(2) Uani 1 1 d . . . . .
O41A O 1.0619(4) 0.5589(3) 0.3129(2) 0.1132(17) Uani 1 1 d . . . . .
O42A O 1.1198(3) 0.6650(2) 0.2083(2) 0.0718(10) Uani 1 1 d . . . . .
O43A O 1.1180(4) 0.5119(3) 0.2059(3) 0.1034(15) Uani 1 1 d . . . . .
O44A O 0.9675(3) 0.5997(3) 0.2303(4) 0.142(2) Uani 1 1 d . . . . .
N1S N 0.41413(18) -0.13404(16) 0.58877(14) 0.0248(5) Uani 1 1 d . . . . .
N2S N 0.9452(4) 0.3802(3) 0.3923(3) 0.0735(12) Uani 1 1 d . . . . .
N3S N 0.4526(2) -0.0997(2) 0.99028(16) 0.0408(7) Uani 1 1 d . . . . .
C1S C 0.3884(3) -0.0653(2) 0.52534(19) 0.0374(7) Uani 1 1 d . . . . .
H1SA H 0.3213 -0.0766 0.5209 0.056 Uiso 1 1 calc R U . . .
H1SB H 0.4362 -0.0698 0.4782 0.056 Uiso 1 1 calc R U . . .
H1SC H 0.3904 -0.0038 0.5348 0.056 Uiso 1 1 calc R U . . .
C2S C 0.9384(7) 0.4391(6) 0.4435(5) 0.160(5) Uani 1 1 d . . . . .
H2SA H 0.8905 0.4145 0.4908 0.240 Uiso 1 1 calc R U . . .
H2SB H 0.9160 0.5002 0.4209 0.240 Uiso 1 1 calc R U . . .
H2SC H 1.0038 0.4432 0.4542 0.240 Uiso 1 1 calc R U . . .
C3S C 0.4289(3) -0.0432(3) 0.9207(2) 0.0515(10) Uani 1 1 d . . . . .
H3SA H 0.4822 0.0007 0.8955 0.077 Uiso 1 1 calc R U . . .
H3SB H 0.3660 -0.0099 0.9336 0.077 Uiso 1 1 calc R U . . .
H3SC H 0.4229 -0.0827 0.8867 0.077 Uiso 1 1 calc R U . . .
O1S O 0.50028(16) -0.16293(15) 0.58138(13) 0.0336(5) Uani 1 1 d . . . . .
O2S O 0.34869(16) -0.16069(15) 0.64468(12) 0.0317(5) Uani 1 1 d . . . . .
O3S O 0.8747(3) 0.3772(4) 0.3630(3) 0.1108(16) Uani 1 1 d . . . . .
O4S O 1.0207(3) 0.3320(2) 0.3790(2) 0.0748(10) Uani 1 1 d . . . . .
O5S O 0.5322(2) -0.1388(3) 0.98582(19) 0.0795(11) Uani 1 1 d . . . . .
O6S O 0.3905(2) -0.1055(3) 1.04923(16) 0.0718(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N11 2.044(2) . ?
Ni1 N16 2.097(2) . ?
Ni1 N15 2.102(2) . ?
Ni1 N12 2.217(2) . ?
Ni1 N13 2.298(2) . ?
Ni1 O11 2.3568(19) . ?
Ni1 O12 2.4856(19) . ?
N11 C15 1.342(3) . ?
N11 C11 1.351(3) . ?
N12 C17 1.477(3) . ?
N12 C114 1.483(3) . ?
N12 C16 1.484(3) . ?
N13 C112 1.477(3) . ?
N13 C113 1.481(3) . ?
N13 C122 1.482(3) . ?
N14 C115 1.342(3) . ?
N14 C116 1.377(4) . ?
N14 H14 0.8799 . ?
N15 C123 1.318(3) . ?
N15 C124 1.407(3) . ?
N16 C115 1.323(3) . ?
N16 C121 1.415(3) . ?
N17 C123 1.349(3) . ?
N17 C129 1.386(4) . ?
N17 H17 0.9171 . ?
O11 C19 1.428(3) . ?
O11 C18 1.428(3) . ?
O12 C110 1.420(3) . ?
O12 C111 1.422(3) . ?
C11 C12 1.386(4) . ?
C11 C113 1.505(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.511(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C110 1.506(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.508(4) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.486(4) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C116 C117 1.393(4) . ?
C116 C121 1.406(4) . ?
C117 C118 1.368(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.405(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.383(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.396(4) . ?
C120 H120 0.9500 . ?
C122 C123 1.483(4) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C124 C125 1.398(4) . ?
C124 C129 1.404(4) . ?
C125 C126 1.385(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.398(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.380(5) . ?
C127 H127 0.9500 . ?
C128 C129 1.390(4) . ?
C128 H128 0.9500 . ?
Ni2 N21 2.037(2) . ?
Ni2 N25 2.084(2) . ?
Ni2 N24 2.110(2) . ?
Ni2 N23 2.255(2) . ?
Ni2 N22 2.265(2) . ?
Ni2 O21 2.413(2) . ?
Ni2 O22 2.4158(19) . ?
N21 C25 1.346(3) . ?
N21 C21 1.346(3) . ?
N22 C27 1.478(3) . ?
N22 C214 1.483(3) . ?
N22 C26 1.489(3) . ?
N23 C212 1.473(3) . ?
N23 C213 1.479(4) . ?
N23 C222 1.484(3) . ?
N24 C215 1.320(3) . ?
N24 C216 1.409(3) . ?
N25 C223 1.322(3) . ?
N25 C224 1.406(3) . ?
N26 C215 1.344(3) . ?
N26 C221 1.383(3) . ?
N26 H26 0.8883 . ?
N27 C223 1.338(3) . ?
N27 C229 1.373(4) . ?
N27 H27 0.8665 . ?
O21 C29 1.429(3) . ?
O21 C28 1.432(3) . ?
O22 C210 1.424(4) . ?
O22 C211 1.432(3) . ?
C21 C22 1.389(4) . ?
C21 C213 1.505(4) . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.507(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.511(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C210 1.498(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.505(4) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 C215 1.483(4) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C216 C217 1.394(4) . ?
C216 C221 1.411(4) . ?
C217 C218 1.374(4) . ?
C217 H217 0.9500 . ?
C218 C219 1.411(4) . ?
C218 H218 0.9500 . ?
C219 C220 1.378(4) . ?
C219 H219 0.9500 . ?
C220 C221 1.385(4) . ?
C220 H220 0.9500 . ?
C222 C223 1.487(4) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C224 C225 1.394(4) . ?
C224 C229 1.410(4) . ?
C225 C226 1.388(4) . ?
C225 H225 0.9500 . ?
C226 C227 1.406(5) . ?
C226 H226 0.9500 . ?
C227 C228 1.368(5) . ?
C227 H227 0.9500 . ?
C228 C229 1.393(4) . ?
C228 H228 0.9500 . ?
Cl1 O12A 1.428(3) . ?
Cl1 O11A 1.432(3) . ?
Cl1 O14A 1.443(3) . ?
Cl1 O13A 1.448(2) . ?
Cl2 O21A 1.404(3) . ?
Cl2 O23A 1.414(3) . ?
Cl2 O24A 1.433(3) . ?
Cl2 O22A 1.439(3) . ?
Cl3 O33A 1.425(3) . ?
Cl3 O34A 1.435(3) . ?
Cl3 O31A 1.436(3) . ?
Cl3 O32A 1.436(3) . ?
Cl4 O44A 1.343(4) . ?
Cl4 O43A 1.365(4) . ?
Cl4 O42A 1.415(3) . ?
Cl4 O41A 1.491(4) . ?
N1S O2S 1.217(3) . ?
N1S O1S 1.227(3) . ?
N1S C1S 1.477(4) . ?
N2S O3S 1.233(6) . ?
N2S O4S 1.235(5) . ?
N2S C2S 1.422(8) . ?
N3S O5S 1.205(4) . ?
N3S O6S 1.214(4) . ?
N3S C3S 1.472(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ni1 N16 99.13(8) . . ?
N11 Ni1 N15 95.63(8) . . ?
N16 Ni1 N15 165.24(8) . . ?
N11 Ni1 N12 76.10(8) . . ?
N16 Ni1 N12 79.99(8) . . ?
N15 Ni1 N12 103.57(8) . . ?
N11 Ni1 N13 74.08(8) . . ?
N16 Ni1 N13 104.64(8) . . ?
N15 Ni1 N13 79.54(8) . . ?
N12 Ni1 N13 150.17(8) . . ?
N11 Ni1 O11 149.72(8) . . ?
N16 Ni1 O11 84.71(8) . . ?
N15 Ni1 O11 82.46(8) . . ?
N12 Ni1 O11 75.04(7) . . ?
N13 Ni1 O11 134.29(7) . . ?
N11 Ni1 O12 143.75(8) . . ?
N16 Ni1 O12 82.98(7) . . ?
N15 Ni1 O12 85.22(7) . . ?
N12 Ni1 O12 139.01(7) . . ?
N13 Ni1 O12 70.45(7) . . ?
O11 Ni1 O12 66.44(6) . . ?
C15 N11 C11 120.5(2) . . ?
C15 N11 Ni1 118.55(17) . . ?
C11 N11 Ni1 120.94(17) . . ?
C17 N12 C114 111.2(2) . . ?
C17 N12 C16 112.6(2) . . ?
C114 N12 C16 109.2(2) . . ?
C17 N12 Ni1 111.94(16) . . ?
C114 N12 Ni1 107.20(15) . . ?
C16 N12 Ni1 104.29(14) . . ?
C112 N13 C113 110.9(2) . . ?
C112 N13 C122 111.1(2) . . ?
C113 N13 C122 109.4(2) . . ?
C112 N13 Ni1 113.67(16) . . ?
C113 N13 Ni1 105.00(14) . . ?
C122 N13 Ni1 106.42(15) . . ?
C115 N14 C116 107.7(2) . . ?
C115 N14 H14 125.6 . . ?
C116 N14 H14 126.7 . . ?
C123 N15 C124 105.0(2) . . ?
C123 N15 Ni1 113.16(17) . . ?
C124 N15 Ni1 140.83(17) . . ?
C115 N16 C121 104.8(2) . . ?
C115 N16 Ni1 112.28(17) . . ?
C121 N16 Ni1 141.93(17) . . ?
C123 N17 C129 107.3(2) . . ?
C123 N17 H17 128.0 . . ?
C129 N17 H17 124.7 . . ?
C19 O11 C18 113.1(2) . . ?
C19 O11 Ni1 118.59(16) . . ?
C18 O11 Ni1 110.84(15) . . ?
C110 O12 C111 114.5(2) . . ?
C110 O12 Ni1 114.46(16) . . ?
C111 O12 Ni1 112.53(15) . . ?
N11 C11 C12 121.1(2) . . ?
N11 C11 C113 114.1(2) . . ?
C12 C11 C113 124.9(2) . . ?
C11 C12 C13 118.3(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 H14A 121.0 . . ?
C13 C14 H14A 121.0 . . ?
N11 C15 C14 121.6(2) . . ?
N11 C15 C16 113.8(2) . . ?
C14 C15 C16 124.6(2) . . ?
N12 C16 C15 108.3(2) . . ?
N12 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N12 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N12 C17 C18 111.4(2) . . ?
N12 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N12 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
O11 C18 C17 107.8(2) . . ?
O11 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O11 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O11 C19 C110 106.7(2) . . ?
O11 C19 H19A 110.4 . . ?
C110 C19 H19A 110.4 . . ?
O11 C19 H19B 110.4 . . ?
C110 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
O12 C110 C19 106.2(2) . . ?
O12 C110 H11A 110.5 . . ?
C19 C110 H11A 110.5 . . ?
O12 C110 H11B 110.5 . . ?
C19 C110 H11B 110.5 . . ?
H11A C110 H11B 108.7 . . ?
O12 C111 C112 106.2(2) . . ?
O12 C111 H11C 110.5 . . ?
C112 C111 H11C 110.5 . . ?
O12 C111 H11D 110.5 . . ?
C112 C111 H11D 110.5 . . ?
H11C C111 H11D 108.7 . . ?
N13 C112 C111 110.5(2) . . ?
N13 C112 H11E 109.5 . . ?
C111 C112 H11E 109.5 . . ?
N13 C112 H11F 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 108.1 . . ?
N13 C113 C11 108.4(2) . . ?
N13 C113 H11G 110.0 . . ?
C11 C113 H11G 110.0 . . ?
N13 C113 H11H 110.0 . . ?
C11 C113 H11H 110.0 . . ?
H11G C113 H11H 108.4 . . ?
N12 C114 C115 109.5(2) . . ?
N12 C114 H11I 109.8 . . ?
C115 C114 H11I 109.8 . . ?
N12 C114 H11J 109.8 . . ?
C115 C114 H11J 109.8 . . ?
H11I C114 H11J 108.2 . . ?
N16 C115 N14 113.4(2) . . ?
N16 C115 C114 122.8(2) . . ?
N14 C115 C114 123.8(2) . . ?
N14 C116 C117 131.7(3) . . ?
N14 C116 C121 105.8(2) . . ?
C117 C116 C121 122.5(3) . . ?
C118 C117 C116 117.4(3) . . ?
C118 C117 H117 121.3 . . ?
C116 C117 H117 121.3 . . ?
C117 C118 C119 121.1(3) . . ?
C117 C118 H118 119.5 . . ?
C119 C118 H118 119.5 . . ?
C120 C119 C118 121.7(3) . . ?
C120 C119 H119 119.2 . . ?
C118 C119 H119 119.2 . . ?
C119 C120 C121 118.0(3) . . ?
C119 C120 H120 121.0 . . ?
C121 C120 H120 121.0 . . ?
C120 C121 C116 119.3(2) . . ?
C120 C121 N16 132.4(2) . . ?
C116 C121 N16 108.3(2) . . ?
N13 C122 C123 111.0(2) . . ?
N13 C122 H12A 109.4 . . ?
C123 C122 H12A 109.4 . . ?
N13 C122 H12B 109.4 . . ?
C123 C122 H12B 109.4 . . ?
H12A C122 H12B 108.0 . . ?
N15 C123 N17 113.4(2) . . ?
N15 C123 C122 124.1(2) . . ?
N17 C123 C122 122.6(2) . . ?
C125 C124 C129 118.7(2) . . ?
C125 C124 N15 132.4(2) . . ?
C129 C124 N15 108.8(2) . . ?
C126 C125 C124 118.2(3) . . ?
C126 C125 H125 120.9 . . ?
C124 C125 H125 120.9 . . ?
C125 C126 C127 121.8(3) . . ?
C125 C126 H126 119.1 . . ?
C127 C126 H126 119.1 . . ?
C128 C127 C126 121.3(3) . . ?
C128 C127 H127 119.4 . . ?
C126 C127 H127 119.4 . . ?
C127 C128 C129 116.5(3) . . ?
C127 C128 H128 121.8 . . ?
C129 C128 H128 121.8 . . ?
N17 C129 C128 130.9(3) . . ?
N17 C129 C124 105.5(2) . . ?
C128 C129 C124 123.5(3) . . ?
N21 Ni2 N25 94.94(8) . . ?
N21 Ni2 N24 98.57(8) . . ?
N25 Ni2 N24 166.48(9) . . ?
N21 Ni2 N23 75.52(8) . . ?
N25 Ni2 N23 80.17(8) . . ?
N24 Ni2 N23 102.78(8) . . ?
N21 Ni2 N22 74.75(8) . . ?
N25 Ni2 N22 104.66(8) . . ?
N24 Ni2 N22 79.47(8) . . ?
N23 Ni2 N22 150.17(8) . . ?
N21 Ni2 O21 145.66(8) . . ?
N25 Ni2 O21 83.64(8) . . ?
N24 Ni2 O21 85.44(8) . . ?
N23 Ni2 O21 137.11(7) . . ?
N22 Ni2 O21 72.50(7) . . ?
N21 Ni2 O22 147.43(8) . . ?
N25 Ni2 O22 85.35(8) . . ?
N24 Ni2 O22 83.05(7) . . ?
N23 Ni2 O22 72.45(7) . . ?
N22 Ni2 O22 136.70(7) . . ?
O21 Ni2 O22 66.84(7) . . ?
C25 N21 C21 120.8(2) . . ?
C25 N21 Ni2 119.61(18) . . ?
C21 N21 Ni2 119.61(18) . . ?
C27 N22 C214 110.7(2) . . ?
C27 N22 C26 112.8(2) . . ?
C214 N22 C26 109.3(2) . . ?
C27 N22 Ni2 113.83(16) . . ?
C214 N22 Ni2 105.74(15) . . ?
C26 N22 Ni2 104.00(15) . . ?
C212 N23 C213 112.2(2) . . ?
C212 N23 C222 110.8(2) . . ?
C213 N23 C222 109.4(2) . . ?
C212 N23 Ni2 112.03(17) . . ?
C213 N23 Ni2 104.43(15) . . ?
C222 N23 Ni2 107.61(16) . . ?
C215 N24 C216 105.1(2) . . ?
C215 N24 Ni2 111.99(17) . . ?
C216 N24 Ni2 141.64(17) . . ?
C223 N25 C224 104.9(2) . . ?
C223 N25 Ni2 113.04(17) . . ?
C224 N25 Ni2 141.02(18) . . ?
C215 N26 C221 107.2(2) . . ?
C215 N26 H26 131.0 . . ?
C221 N26 H26 121.6 . . ?
C223 N27 C229 107.6(2) . . ?
C223 N27 H27 132.8 . . ?
C229 N27 H27 119.4 . . ?
C29 O21 C28 113.0(2) . . ?
C29 O21 Ni2 116.79(17) . . ?
C28 O21 Ni2 111.08(16) . . ?
C210 O22 C211 114.4(2) . . ?
C210 O22 Ni2 115.20(17) . . ?
C211 O22 Ni2 112.23(16) . . ?
N21 C21 C22 121.3(3) . . ?
N21 C21 C213 113.9(2) . . ?
C22 C21 C213 124.8(3) . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N21 C25 C24 121.0(3) . . ?
N21 C25 C26 114.2(2) . . ?
C24 C25 C26 124.8(2) . . ?
N22 C26 C25 107.6(2) . . ?
N22 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
N22 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
N22 C27 C28 111.3(2) . . ?
N22 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N22 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O21 C28 C27 106.5(2) . . ?
O21 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
O21 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O21 C29 C210 106.9(3) . . ?
O21 C29 H29A 110.3 . . ?
C210 C29 H29A 110.3 . . ?
O21 C29 H29B 110.3 . . ?
C210 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
O22 C210 C29 106.4(2) . . ?
O22 C210 H21A 110.5 . . ?
C29 C210 H21A 110.5 . . ?
O22 C210 H21B 110.5 . . ?
C29 C210 H21B 110.5 . . ?
H21A C210 H21B 108.6 . . ?
O22 C211 C212 106.3(2) . . ?
O22 C211 H21C 110.5 . . ?
C212 C211 H21C 110.5 . . ?
O22 C211 H21D 110.5 . . ?
C212 C211 H21D 110.5 . . ?
H21C C211 H21D 108.7 . . ?
N23 C212 C211 110.7(2) . . ?
N23 C212 H21E 109.5 . . ?
C211 C212 H21E 109.5 . . ?
N23 C212 H21F 109.5 . . ?
C211 C212 H21F 109.5 . . ?
H21E C212 H21F 108.1 . . ?
N23 C213 C21 108.5(2) . . ?
N23 C213 H21G 110.0 . . ?
C21 C213 H21G 110.0 . . ?
N23 C213 H21H 110.0 . . ?
C21 C213 H21H 110.0 . . ?
H21G C213 H21H 108.4 . . ?
N22 C214 C215 109.7(2) . . ?
N22 C214 H21I 109.7 . . ?
C215 C214 H21I 109.7 . . ?
N22 C214 H21J 109.7 . . ?
C215 C214 H21J 109.7 . . ?
H21I C214 H21J 108.2 . . ?
N24 C215 N26 113.6(2) . . ?
N24 C215 C214 123.6(2) . . ?
N26 C215 C214 122.7(2) . . ?
C217 C216 N24 133.0(2) . . ?
C217 C216 C221 118.8(2) . . ?
N24 C216 C221 108.2(2) . . ?
C218 C217 C216 118.4(3) . . ?
C218 C217 H217 120.8 . . ?
C216 C217 H217 120.8 . . ?
C217 C218 C219 122.0(3) . . ?
C217 C218 H218 119.0 . . ?
C219 C218 H218 119.0 . . ?
C220 C219 C218 120.5(3) . . ?
C220 C219 H219 119.7 . . ?
C218 C219 H219 119.7 . . ?
C219 C220 C221 117.2(3) . . ?
C219 C220 H220 121.4 . . ?
C221 C220 H220 121.4 . . ?
N26 C221 C220 131.0(2) . . ?
N26 C221 C216 105.9(2) . . ?
C220 C221 C216 123.1(3) . . ?
N23 C222 C223 110.1(2) . . ?
N23 C222 H22A 109.6 . . ?
C223 C222 H22A 109.6 . . ?
N23 C222 H22B 109.6 . . ?
C223 C222 H22B 109.6 . . ?
H22A C222 H22B 108.2 . . ?
N25 C223 N27 113.4(2) . . ?
N25 C223 C222 123.6(2) . . ?
N27 C223 C222 123.0(2) . . ?
C225 C224 N25 132.2(2) . . ?
C225 C224 C229 119.6(2) . . ?
N25 C224 C229 108.2(2) . . ?
C226 C225 C224 118.1(3) . . ?
C226 C225 H225 120.9 . . ?
C224 C225 H225 120.9 . . ?
C225 C226 C227 121.2(3) . . ?
C225 C226 H226 119.4 . . ?
C227 C226 H226 119.4 . . ?
C228 C227 C226 121.5(3) . . ?
C228 C227 H227 119.3 . . ?
C226 C227 H227 119.3 . . ?
C227 C228 C229 117.4(3) . . ?
C227 C228 H228 121.3 . . ?
C229 C228 H228 121.3 . . ?
N27 C229 C228 132.0(3) . . ?
N27 C229 C224 105.8(2) . . ?
C228 C229 C224 122.2(3) . . ?
O12A Cl1 O11A 110.10(19) . . ?
O12A Cl1 O14A 108.40(16) . . ?
O11A Cl1 O14A 109.92(17) . . ?
O12A Cl1 O13A 109.51(15) . . ?
O11A Cl1 O13A 109.31(14) . . ?
O14A Cl1 O13A 109.59(16) . . ?
O21A Cl2 O23A 109.6(3) . . ?
O21A Cl2 O24A 106.9(2) . . ?
O23A Cl2 O24A 110.1(2) . . ?
O21A Cl2 O22A 111.8(2) . . ?
O23A Cl2 O22A 109.30(18) . . ?
O24A Cl2 O22A 108.98(16) . . ?
O33A Cl3 O34A 110.33(18) . . ?
O33A Cl3 O31A 107.83(17) . . ?
O34A Cl3 O31A 108.42(19) . . ?
O33A Cl3 O32A 109.45(17) . . ?
O34A Cl3 O32A 109.34(17) . . ?
O31A Cl3 O32A 111.5(2) . . ?
O44A Cl4 O43A 124.0(3) . . ?
O44A Cl4 O42A 112.5(3) . . ?
O43A Cl4 O42A 112.2(2) . . ?
O44A Cl4 O41A 101.9(4) . . ?
O43A Cl4 O41A 101.4(3) . . ?
O42A Cl4 O41A 100.6(3) . . ?
O2S N1S O1S 123.4(2) . . ?
O2S N1S C1S 118.6(2) . . ?
O1S N1S C1S 118.0(2) . . ?
O3S N2S O4S 121.3(5) . . ?
O3S N2S C2S 119.1(7) . . ?
O4S N2S C2S 119.6(7) . . ?
O5S N3S O6S 123.1(3) . . ?
O5S N3S C3S 118.5(3) . . ?
O6S N3S C3S 118.4(3) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C3S H3SA 109.5 . . ?
N3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

_refine_diff_density_max         1.473
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.084



