# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Yang, En-Che'
_publ_contact_author_email       enche18@hotmail.com

_publ_section_title              
;
Studies of Magnetic Properties and HFEPR of
Octanuclear Manganese Single-Molecule Magnet
;
loop_
_publ_author_name
E.-C.Yang
S.Hill
C.-C.Wu
S.Datta
W.Wernsdorfer
G.-H.Lee

# Attachment '- compound 1a.cif'

data_ic13599
_database_code_depnum_ccdc_archive 'CCDC 775887'
#TrackingRef '- compound 1a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H122 Cl6 Mn8 N12 O40'
_chemical_formula_weight         2400.00

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   24.9951(5)
_cell_length_b                   24.9951(5)
_cell_length_c                   15.0263(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8130.0(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       rod
_exptl_crystal_colour            deep-brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3708
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_process_details   ?
_chemical_absolute_configuration ad

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32731
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9513
_reflns_number_gt                6840
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
It's very difficult to find solvent molecules under low temperature. And
it it could be even harder to find the H-atoms of the disordered solvent,
especially for H2O. The data with high R1 and wR2 values is acceptable because
it is very easy to lose the packing solvent.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1881P)^2^+7.1498P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_number_reflns         9513
_refine_ls_number_parameters     538
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_ref         0.2808
_refine_ls_wR_factor_gt          0.2534
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.03715(6) -0.42503(7) 0.41876(8) 0.0614(4) Uani 1 1 d . . .
Mn2 Mn 0.05114(7) -0.33787(7) 0.26139(9) 0.0642(4) Uani 1 1 d . . .
Mn3 Mn 0.12890(8) -0.27948(8) 0.44018(11) 0.0747(5) Uani 1 1 d . . .
Mn4 Mn 0.14655(7) -0.38684(7) 0.27971(8) 0.0628(4) Uani 1 1 d . . .
O1 O 0.0358(3) -0.3510(3) 0.4077(4) 0.0680(17) Uani 1 1 d . . .
O2 O 0.0477(3) -0.4163(3) 0.2794(4) 0.0651(16) Uani 1 1 d . . .
O3 O 0.1259(3) -0.3737(3) 0.4295(4) 0.0704(17) Uani 1 1 d . . .
O4 O 0.2220(4) -0.1957(4) 0.4269(6) 0.108(3) Uani 1 1 d D . .
H4 H 0.2287 -0.1648 0.3843 0.130 Uiso 1 1 calc R . .
O5 O 0.1384(3) -0.3000(3) 0.2828(4) 0.0674(16) Uani 1 1 d . . .
O6 O 0.2350(4) -0.3762(4) 0.3299(5) 0.087(2) Uani 1 1 d . . .
H6 H 0.2346 -0.4041 0.3732 0.104 Uiso 1 1 calc R . .
O7 O 0.0411(3) -0.5016(3) 0.4263(4) 0.0673(17) Uani 1 1 d . . .
O8 O 0.1155(3) -0.4801(4) 0.3269(4) 0.0769(19) Uani 1 1 d . . .
O9 O 0.0543(4) -0.3500(4) 0.1200(6) 0.088(2) Uani 1 1 d . . .
O10 O -0.0205(4) -0.4492(4) 0.1139(5) 0.087(2) Uani 1 1 d . . .
O11 O 0.0533(4) -0.2583(4) 0.2541(6) 0.088(2) Uani 1 1 d . . .
O12 O 0.1052(4) -0.2156(4) 0.3781(6) 0.089(2) Uani 1 1 d . . .
N1 N 0.0917(5) -0.2636(5) 0.5698(7) 0.100(3) Uani 1 1 d . . .
N2 N 0.1922(5) -0.2830(6) 0.5557(6) 0.091(3) Uani 1 1 d . . .
N3 N 0.1317(4) -0.4270(5) 0.1403(5) 0.074(2) Uani 1 1 d . . .
N4 N 0.2277(4) -0.3128(4) 0.1896(5) 0.072(2) Uani 1 1 d . . .
C1 C 0.0540(6) -0.2395(7) 0.5748(11) 0.109(5) Uani 1 1 d . . .
H1 H 0.0395 -0.2309 0.5213 0.131 Uiso 1 1 calc R . .
C2 C 0.0362(9) -0.2273(9) 0.6533(12) 0.133(6) Uani 1 1 d . . .
H2 H 0.0037 -0.2182 0.6567 0.159 Uiso 1 1 calc R . .
C3 C 0.0679(9) -0.2287(8) 0.7301(13) 0.128(6) Uani 1 1 d . . .
H3 H 0.0605 -0.2142 0.7846 0.154 Uiso 1 1 calc R . .
C4 C 0.1076(7) -0.2494(7) 0.7294(9) 0.105(4) Uani 1 1 d . . .
H4A H 0.1269 -0.2517 0.7827 0.126 Uiso 1 1 calc R . .
C5 C 0.1204(6) -0.2680(5) 0.6461(7) 0.085(3) Uani 1 1 d . . .
C6 C 0.1554(6) -0.2973(8) 0.6380(8) 0.105(4) Uani 1 1 d . . .
H6A H 0.1271 -0.3425 0.6411 0.126 Uiso 1 1 calc R . .
H6B H 0.1837 -0.2854 0.6896 0.126 Uiso 1 1 calc R . .
C7 C 0.2083(5) -0.3271(6) 0.5316(6) 0.077(3) Uani 1 1 d . . .
H7A H 0.2281 -0.3346 0.5834 0.093 Uiso 1 1 calc R . .
H7B H 0.2393 -0.3098 0.4833 0.093 Uiso 1 1 calc R . .
C8 C 0.1557(5) -0.3879(6) 0.5011(6) 0.075(3) Uani 1 1 d . . .
H8A H 0.1712 -0.4151 0.4795 0.090 Uiso 1 1 calc R . .
H8B H 0.1264 -0.4089 0.5504 0.090 Uiso 1 1 calc R . .
C9 C 0.2450(6) -0.2201(6) 0.5690(9) 0.104(4) Uani 1 1 d D . .
H9A H 0.2778 -0.2224 0.6027 0.125 Uiso 1 1 calc R . .
H9B H 0.2315 -0.1956 0.6045 0.125 Uiso 1 1 calc R . .
C10 C 0.2704(6) -0.1886(8) 0.4812(9) 0.137(7) Uani 1 1 d D . .
H10A H 0.2998 -0.1441 0.4910 0.164 Uiso 1 1 calc R . .
H10B H 0.2929 -0.2069 0.4518 0.164 Uiso 1 1 calc R . .
C11 C 0.0905(5) -0.4858(6) 0.1230(6) 0.071(3) Uani 1 1 d . . .
H11 H 0.0634 -0.5103 0.1693 0.085 Uiso 1 1 calc R . .
C12 C 0.0853(5) -0.5131(6) 0.0396(8) 0.079(3) Uani 1 1 d . . .
H12 H 0.0556 -0.5552 0.0290 0.095 Uiso 1 1 calc R . .
C13 C 0.1239(6) -0.4772(7) -0.0245(8) 0.094(4) Uani 1 1 d . . .
H13 H 0.1228 -0.4943 -0.0815 0.113 Uiso 1 1 calc R . .
C14 C 0.1652(6) -0.4159(8) -0.0083(7) 0.095(4) Uani 1 1 d . . .
H14 H 0.1912 -0.3909 -0.0551 0.115 Uiso 1 1 calc R . .
C15 C 0.1697(5) -0.3899(6) 0.0741(6) 0.073(3) Uani 1 1 d . . .
C16 C 0.2081(6) -0.3228(6) 0.0929(6) 0.086(3) Uani 1 1 d . . .
H16A H 0.1842 -0.3019 0.0796 0.103 Uiso 1 1 calc R . .
H16B H 0.2452 -0.3046 0.0543 0.103 Uiso 1 1 calc R . .
C17 C 0.2395(5) -0.2512(6) 0.2168(8) 0.086(3) Uani 1 1 d . . .
H17A H 0.2658 -0.2206 0.1715 0.103 Uiso 1 1 calc R . .
H17B H 0.2624 -0.2398 0.2738 0.103 Uiso 1 1 calc R . .
C18 C 0.1816(5) -0.2485(6) 0.2279(7) 0.081(3) Uani 1 1 d . . .
H18A H 0.1911 -0.2090 0.2565 0.097 Uiso 1 1 calc R . .
H18B H 0.1629 -0.2506 0.1690 0.097 Uiso 1 1 calc R . .
C19 C 0.2832(5) -0.3184(7) 0.2030(7) 0.088(4) Uani 1 1 d . . .
H19A H 0.2791 -0.3538 0.1678 0.106 Uiso 1 1 calc R . .
H19B H 0.3199 -0.2805 0.1810 0.106 Uiso 1 1 calc R . .
C20 C 0.2922(6) -0.3276(6) 0.2972(8) 0.083(3) Uani 1 1 d . . .
H20A H 0.3249 -0.3387 0.3034 0.099 Uiso 1 1 calc R . .
H20B H 0.3047 -0.2892 0.3313 0.099 Uiso 1 1 calc R . .
C21 C 0.0768(5) -0.5156(5) 0.3827(7) 0.067(2) Uani 1 1 d . . .
C22 C 0.0738(6) -0.5748(6) 0.3997(9) 0.091(4) Uani 1 1 d . . .
H22A H 0.0580 -0.6003 0.3452 0.109 Uiso 1 1 calc R . .
H22B H 0.1165 -0.5665 0.4091 0.109 Uiso 1 1 calc R . .
C23 C 0.0365(8) -0.6112(8) 0.4740(10) 0.115(5) Uani 1 1 d . . .
H23A H 0.0554 -0.5897 0.5298 0.173 Uiso 1 1 calc R . .
H23B H 0.0340 -0.6516 0.4737 0.173 Uiso 1 1 calc R . .
H23C H -0.0051 -0.6169 0.4688 0.173 Uiso 1 1 calc R . .
C24 C 0.0175(6) -0.3995(7) 0.0782(6) 0.081(3) Uani 1 1 d . . .
C26 C 0.0207(7) -0.3999(7) -0.0234(7) 0.102(4) Uani 1 1 d . . .
H26A H 0.0305 -0.4322 -0.0407 0.122 Uiso 1 1 calc R . .
H26B H -0.0211 -0.4128 -0.0465 0.122 Uiso 1 1 calc R . .
C27 C 0.0625(10) -0.3452(10) -0.0676(15) 0.149(7) Uiso 1 1 d . . .
H27A H 0.0548 -0.3119 -0.0501 0.223 Uiso 1 1 calc R . .
H27B H 0.0570 -0.3516 -0.1320 0.223 Uiso 1 1 calc R . .
H27C H 0.1048 -0.3340 -0.0514 0.223 Uiso 1 1 calc R . .
C28 C 0.0805(6) -0.2137(6) 0.3105(10) 0.087(3) Uani 1 1 d . B .
C29 C 0.0807(11) -0.1572(8) 0.2799(10) 0.128(6) Uani 1 1 d D . .
H29A H 0.1099 -0.1229 0.3186 0.153 Uiso 1 1 calc R A 1
H29B H 0.0391 -0.1633 0.2922 0.153 Uiso 1 1 calc R A 1
C30 C 0.097(3) -0.135(3) 0.184(2) 0.20(3) Uiso 0.50 1 d PD B 1
H30A H 0.0816 -0.1702 0.1438 0.302 Uiso 0.50 1 calc PR B 1
H30B H 0.1415 -0.1087 0.1776 0.302 Uiso 0.50 1 calc PR B 1
H30C H 0.0770 -0.1103 0.1684 0.302 Uiso 0.50 1 calc PR B 1
C30' C 0.093(3) -0.112(3) 0.354(3) 0.20(3) Uiso 0.50 1 d PD B 2
H30D H 0.0768 -0.1341 0.4102 0.305 Uiso 0.50 1 calc PR B 2
H30E H 0.0716 -0.0884 0.3407 0.305 Uiso 0.50 1 calc PR B 2
H30F H 0.1371 -0.0831 0.3593 0.305 Uiso 0.50 1 calc PR B 2
Cl1 Cl 0.25540(19) -0.4695(2) -0.4851(2) 0.1034(11) Uani 1 1 d . . .
O13 O 0.2848(8) -0.5028(8) -0.4678(8) 0.165(6) Uani 1 1 d . . .
O14 O 0.2689(8) -0.4247(6) -0.4295(11) 0.179(7) Uani 1 1 d . . .
O15 O 0.2616(13) -0.4475(16) -0.5714(11) 0.295(17) Uani 1 1 d . . .
O16 O 0.1923(8) -0.5119(7) -0.4727(17) 0.228(11) Uani 1 1 d . . .
C31B C 0.0927(10) -0.4999(7) -0.3154(13) 0.175(8) Uiso 1 1 d D . .
H31A H 0.0529 -0.5004 -0.3180 0.210 Uiso 0.50 1 calc PR C 1
H31B H 0.1070 -0.4988 -0.3771 0.210 Uiso 0.50 1 calc PR C 1
H31C H 0.1134 -0.5150 -0.3560 0.210 Uiso 0.50 1 d PR C 2
H31D H 0.0655 -0.4899 -0.3510 0.210 Uiso 0.50 1 d PR C 2
Cl2B Cl 0.1479(3) -0.4328(3) -0.2575(4) 0.163(2) Uiso 1 1 d D D .
Cl3A Cl 0.0824(7) -0.5635(6) -0.2650(9) 0.165(4) Uiso 0.50 1 d PD D 1
Cl3B Cl 0.0475(9) -0.5575(8) -0.2335(12) 0.209(6) Uiso 0.50 1 d PD D 2
N5B N 0.169(3) -0.610(2) -0.382(4) 0.42(3) Uiso 1 1 d D . .
C32B C 0.156(3) -0.664(2) -0.383(5) 0.40(3) Uiso 1 1 d D . .
C33B C 0.129(2) -0.732(2) -0.399(3) 0.269(17) Uiso 1 1 d D . .
N6B N 0.0665(16) -0.6641(19) 0.035(2) 0.286(17) Uiso 1 1 d D . .
C34B C 0.0477(15) -0.6840(17) -0.034(2) 0.216(9) Uiso 1 1 d D . .
C35B C -0.0037(16) -0.7074(16) -0.1037(18) 0.216(9) Uiso 1 1 d D . .
O17B O 0.0801(17) -0.7228(16) 0.246(2) 0.323(15) Uiso 1 1 d . . .
O18B O -0.005(3) -0.005(3) -1.0000 0.44(4) Uiso 1 2 d S . .
O19B O 0.103(3) 0.103(3) -1.5000 0.40(3) Uiso 1 2 d S . .
O20B O 0.004(4) -0.076(3) -0.826(5) 0.48(4) Uiso 1 1 d . . .
O21B O 0.132(4) 0.031(4) -0.741(4) 0.53(5) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0598(8) 0.0776(9) 0.0344(6) -0.0019(6) -0.0005(5) 0.0250(7)
Mn2 0.0640(9) 0.0796(10) 0.0457(7) 0.0072(6) 0.0064(6) 0.0334(7)
Mn3 0.0717(10) 0.0802(10) 0.0573(8) -0.0084(7) 0.0041(7) 0.0269(8)
Mn4 0.0614(8) 0.0863(10) 0.0366(6) -0.0060(6) -0.0005(5) 0.0337(7)
O1 0.064(4) 0.076(4) 0.042(3) -0.011(3) 0.002(3) 0.018(3)
O2 0.054(3) 0.084(4) 0.050(3) -0.004(3) -0.006(3) 0.029(3)
O3 0.062(4) 0.090(5) 0.045(3) -0.007(3) -0.009(3) 0.028(4)
O4 0.087(6) 0.099(6) 0.079(5) -0.002(5) 0.011(5) 0.003(5)
O5 0.065(4) 0.067(4) 0.057(4) 0.002(3) 0.007(3) 0.022(3)
O6 0.076(5) 0.121(6) 0.063(4) 0.002(4) -0.002(3) 0.049(5)
O7 0.069(4) 0.081(4) 0.041(3) -0.001(3) -0.007(3) 0.029(4)
O8 0.077(5) 0.110(5) 0.046(3) -0.015(4) -0.015(3) 0.048(4)
O9 0.083(5) 0.103(6) 0.076(5) 0.023(5) 0.020(4) 0.046(5)
O10 0.088(5) 0.106(6) 0.064(5) -0.005(4) -0.009(4) 0.046(5)
O11 0.105(6) 0.085(5) 0.083(5) 0.014(4) 0.011(4) 0.054(5)
O12 0.100(6) 0.081(5) 0.078(5) 0.006(4) 0.009(5) 0.040(4)
N1 0.095(7) 0.107(8) 0.075(7) -0.026(6) 0.011(5) 0.032(6)
N2 0.080(6) 0.117(8) 0.067(6) -0.026(5) -0.022(5) 0.043(6)
N3 0.066(5) 0.125(8) 0.039(4) -0.018(4) -0.005(3) 0.054(5)
N4 0.076(5) 0.091(6) 0.041(4) -0.015(4) 0.007(3) 0.035(5)
C1 0.081(8) 0.129(12) 0.099(10) -0.030(8) 0.012(7) 0.039(8)
C2 0.136(14) 0.172(17) 0.092(11) -0.037(11) 0.017(10) 0.079(13)
C3 0.141(14) 0.120(12) 0.116(13) -0.026(10) 0.040(11) 0.058(11)
C4 0.116(11) 0.104(10) 0.078(8) -0.016(7) 0.009(7) 0.043(9)
C5 0.099(8) 0.082(7) 0.055(6) -0.011(5) -0.004(6) 0.032(7)
C6 0.085(8) 0.145(12) 0.064(7) -0.032(7) -0.014(6) 0.042(9)
C7 0.075(7) 0.104(8) 0.042(5) -0.006(5) -0.012(4) 0.036(6)
C8 0.075(6) 0.109(8) 0.036(4) 0.003(5) -0.004(4) 0.042(6)
C9 0.088(8) 0.091(9) 0.089(9) -0.018(7) -0.020(7) 0.011(7)
C10 0.085(9) 0.133(13) 0.105(11) -0.032(10) -0.010(8) -0.011(9)
C11 0.069(6) 0.089(7) 0.049(5) -0.010(5) -0.009(4) 0.034(6)
C12 0.070(6) 0.081(7) 0.079(7) -0.018(6) -0.016(6) 0.032(6)
C13 0.087(8) 0.137(11) 0.054(6) -0.028(7) -0.002(6) 0.054(8)
C14 0.097(9) 0.161(13) 0.039(5) -0.014(6) -0.012(5) 0.072(9)
C15 0.068(6) 0.102(8) 0.038(5) -0.015(5) -0.007(4) 0.034(6)
C16 0.091(7) 0.126(10) 0.028(4) 0.010(5) 0.007(4) 0.045(7)
C17 0.066(6) 0.113(9) 0.059(6) 0.008(6) 0.009(5) 0.031(6)
C18 0.086(7) 0.092(8) 0.056(6) 0.016(5) 0.022(5) 0.038(6)
C19 0.065(6) 0.146(11) 0.060(6) -0.013(6) -0.004(5) 0.058(7)
C20 0.082(7) 0.086(7) 0.072(7) -0.009(6) -0.011(6) 0.036(6)
C21 0.057(5) 0.087(7) 0.051(5) -0.001(5) -0.017(5) 0.033(5)
C22 0.086(8) 0.090(8) 0.093(8) 0.001(7) -0.034(7) 0.042(7)
C23 0.116(11) 0.133(12) 0.108(11) -0.004(9) -0.006(9) 0.070(10)
C24 0.095(8) 0.120(10) 0.031(5) -0.008(5) -0.006(5) 0.057(8)
C26 0.126(10) 0.141(12) 0.049(6) -0.010(7) 0.010(6) 0.075(10)
C28 0.091(8) 0.072(7) 0.091(9) 0.010(7) 0.022(7) 0.037(6)
C29 0.201(18) 0.102(10) 0.091(10) 0.016(8) 0.006(10) 0.084(12)
Cl1 0.128(3) 0.140(3) 0.0637(17) -0.0144(17) -0.0278(17) 0.083(3)
O13 0.228(15) 0.255(17) 0.098(8) -0.001(9) -0.033(8) 0.184(14)
O14 0.238(16) 0.132(9) 0.212(15) -0.098(10) -0.127(13) 0.125(11)
O15 0.39(3) 0.61(5) 0.120(11) 0.150(19) 0.098(15) 0.42(4)
O16 0.124(11) 0.108(9) 0.41(3) -0.027(13) -0.085(14) 0.023(8)

_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 O1 1.874(7) . ?
Mn1 O2 1.899(6) 6 ?
Mn1 O3 1.936(7) . ?
Mn1 O7 1.969(8) . ?
Mn1 O10 2.050(8) 6 ?
Mn1 O2 2.109(6) . ?
Mn1 Mn2 2.776(2) 6 ?
Mn1 Mn1 3.030(3) 6 ?
Mn1 Mn2 3.114(2) . ?
Mn1 Mn4 3.1849(19) . ?
Mn1 Mn3 3.202(2) . ?
Mn2 O1 1.888(7) 6 ?
Mn2 O5 1.922(7) . ?
Mn2 O2 1.939(7) . ?
Mn2 O11 1.967(8) . ?
Mn2 O9 2.153(9) . ?
Mn2 O1 2.228(6) . ?
Mn2 Mn1 2.776(2) 6 ?
Mn2 Mn2 3.095(3) 6 ?
Mn2 Mn4 3.191(2) . ?
Mn2 Mn3 3.208(2) . ?
Mn3 O1 2.165(6) . ?
Mn3 O12 2.173(9) . ?
Mn3 O4 2.229(8) . ?
Mn3 N1 2.277(10) . ?
Mn3 O3 2.324(8) . ?
Mn3 N2 2.380(10) . ?
Mn3 O5 2.456(6) . ?
Mn4 O8 2.176(9) . ?
Mn4 O2 2.197(6) . ?
Mn4 O6 2.223(8) . ?
Mn4 N3 2.272(7) . ?
Mn4 O5 2.279(7) . ?
Mn4 O3 2.368(7) . ?
Mn4 N4 2.370(9) . ?
O1 Mn2 1.888(7) 6 ?
O2 Mn1 1.899(6) 6 ?
O3 C8 1.450(12) . ?
O4 C10 1.395(14) . ?
O4 H4 0.9500 . ?
O5 C18 1.454(12) . ?
O6 C20 1.422(14) . ?
O6 H6 0.9500 . ?
O7 C21 1.289(13) . ?
O8 C21 1.253(13) . ?
O9 C24 1.277(15) . ?
O10 C24 1.246(15) . ?
O10 Mn1 2.050(8) 6 ?
O11 C28 1.291(16) . ?
O12 C28 1.201(16) . ?
N1 C1 1.35(2) . ?
N1 C5 1.385(17) . ?
N2 C7 1.397(16) . ?
N2 C6 1.475(17) . ?
N2 C9 1.476(16) . ?
N3 C11 1.333(15) . ?
N3 C15 1.368(14) . ?
N4 C17 1.473(16) . ?
N4 C19 1.475(15) . ?
N4 C16 1.513(12) . ?
C1 C2 1.35(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.41(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.33(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.40(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.499(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.505(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.401(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.342(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.484(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.492(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.470(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.464(17) . ?
C22 C23 1.45(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.529(14) . ?
C26 C27 1.40(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.48(2) . ?
C29 C30' 1.51(2) . ?
C29 C30 1.529(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
Cl1 O14 1.299(11) . ?
Cl1 O13 1.383(12) . ?
Cl1 O15 1.387(14) . ?
Cl1 O16 1.404(17) . ?
C31B Cl3A 1.661(16) . ?
C31B Cl2B 1.777(16) . ?
C31B Cl3B 1.799(17) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C31B H31C 0.9901 . ?
C31B H31D 0.9901 . ?
Cl3A H31C 1.7321 . ?
N5B C32B 1.213(18) . ?
C32B C33B 1.507(18) . ?
N6B C34B 1.141(17) . ?
C34B C35B 1.528(17) . ?
C35B C35B 1.90(6) 6_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 85.3(3) . 6 ?
O1 Mn1 O3 86.2(3) . . ?
O2 Mn1 O3 167.6(3) 6 . ?
O1 Mn1 O7 177.6(3) . . ?
O2 Mn1 O7 95.8(3) 6 . ?
O3 Mn1 O7 92.4(3) . . ?
O1 Mn1 O10 91.6(3) . 6 ?
O2 Mn1 O10 94.1(3) 6 6 ?
O3 Mn1 O10 95.0(3) . 6 ?
O7 Mn1 O10 90.4(3) . 6 ?
O1 Mn1 O2 82.7(3) . . ?
O2 Mn1 O2 81.7(3) 6 . ?
O3 Mn1 O2 88.4(3) . . ?
O7 Mn1 O2 95.3(3) . . ?
O10 Mn1 O2 173.2(3) 6 . ?
O1 Mn1 Mn2 42.6(2) . 6 ?
O2 Mn1 Mn2 44.2(2) 6 6 ?
O3 Mn1 Mn2 128.6(2) . 6 ?
O7 Mn1 Mn2 138.9(2) . 6 ?
O10 Mn1 Mn2 84.8(3) 6 6 ?
O2 Mn1 Mn2 88.45(19) . 6 ?
O1 Mn1 Mn1 85.24(19) . 6 ?
O2 Mn1 Mn1 43.56(19) 6 6 ?
O3 Mn1 Mn1 126.7(2) . 6 ?
O7 Mn1 Mn1 94.13(17) . 6 ?
O10 Mn1 Mn1 137.7(2) 6 6 ?
O2 Mn1 Mn1 38.36(17) . 6 ?
Mn2 Mn1 Mn1 64.70(5) 6 6 ?
O1 Mn1 Mn2 45.06(18) . . ?
O2 Mn1 Mn2 82.9(2) 6 . ?
O3 Mn1 Mn2 84.8(2) . . ?
O7 Mn1 Mn2 132.94(19) . . ?
O10 Mn1 Mn2 136.6(3) 6 . ?
O2 Mn1 Mn2 37.74(19) . . ?
Mn2 Mn1 Mn2 63.08(6) 6 . ?
Mn1 Mn1 Mn2 53.71(4) 6 . ?
O1 Mn1 Mn4 94.7(2) . . ?
O2 Mn1 Mn4 124.2(2) 6 . ?
O3 Mn1 Mn4 47.79(19) . . ?
O7 Mn1 Mn4 82.9(2) . . ?
O10 Mn1 Mn4 141.5(2) 6 . ?
O2 Mn1 Mn4 43.37(17) . . ?
Mn2 Mn1 Mn4 123.88(6) 6 . ?
Mn1 Mn1 Mn4 80.73(5) 6 . ?
Mn2 Mn1 Mn4 60.85(5) . . ?
O1 Mn1 Mn3 40.8(2) . . ?
O2 Mn1 Mn3 126.2(2) 6 . ?
O3 Mn1 Mn3 46.1(2) . . ?
O7 Mn1 Mn3 138.0(2) . . ?
O10 Mn1 Mn3 88.1(2) 6 . ?
O2 Mn1 Mn3 90.06(19) . . ?
Mn2 Mn1 Mn3 82.69(6) 6 . ?
Mn1 Mn1 Mn3 114.48(5) 6 . ?
Mn2 Mn1 Mn3 61.02(5) . . ?
Mn4 Mn1 Mn3 72.88(5) . . ?
O1 Mn2 O5 168.0(3) 6 . ?
O1 Mn2 O2 83.8(3) 6 . ?
O5 Mn2 O2 86.6(3) . . ?
O1 Mn2 O11 95.4(3) 6 . ?
O5 Mn2 O11 93.5(3) . . ?
O2 Mn2 O11 175.1(3) . . ?
O1 Mn2 O9 90.0(3) 6 . ?
O5 Mn2 O9 97.0(3) . . ?
O2 Mn2 O9 88.9(3) . . ?
O11 Mn2 O9 95.9(3) . . ?
O1 Mn2 O1 82.3(3) 6 . ?
O5 Mn2 O1 88.7(3) . . ?
O2 Mn2 O1 78.2(3) . . ?
O11 Mn2 O1 96.9(3) . . ?
O9 Mn2 O1 165.7(3) . . ?
O1 Mn2 Mn1 42.2(2) 6 6 ?
O5 Mn2 Mn1 129.4(2) . 6 ?
O2 Mn2 Mn1 43.10(19) . 6 ?
O11 Mn2 Mn1 137.1(3) . 6 ?
O9 Mn2 Mn1 80.5(2) . 6 ?
O1 Mn2 Mn1 85.71(17) . 6 ?
O1 Mn2 Mn2 45.60(18) 6 6 ?
O5 Mn2 Mn2 125.9(2) . 6 ?
O2 Mn2 Mn2 82.83(19) . 6 ?
O11 Mn2 Mn2 93.2(2) . 6 ?
O9 Mn2 Mn2 135.4(2) . 6 ?
O1 Mn2 Mn2 37.25(17) . 6 ?
Mn1 Mn2 Mn2 63.80(5) 6 6 ?
O1 Mn2 Mn1 82.60(19) 6 . ?
O5 Mn2 Mn1 85.4(2) . . ?
O2 Mn2 Mn1 41.73(18) . . ?
O11 Mn2 Mn1 133.4(3) . . ?
O9 Mn2 Mn1 130.5(2) . . ?
O1 Mn2 Mn1 36.54(19) . . ?
Mn1 Mn2 Mn1 61.59(6) 6 . ?
Mn2 Mn2 Mn1 53.12(4) 6 . ?
O1 Mn2 Mn4 126.3(2) 6 . ?
O5 Mn2 Mn4 45.0(2) . . ?
O2 Mn2 Mn4 42.55(19) . . ?
O11 Mn2 Mn4 138.2(3) . . ?
O9 Mn2 Mn4 86.8(2) . . ?
O1 Mn2 Mn4 87.97(19) . . ?
Mn1 Mn2 Mn4 84.57(6) 6 . ?
Mn2 Mn2 Mn4 113.75(5) 6 . ?
Mn1 Mn2 Mn4 60.67(5) . . ?
O1 Mn2 Mn3 123.42(19) 6 . ?
O5 Mn2 Mn3 49.86(19) . . ?
O2 Mn2 Mn3 93.08(19) . . ?
O11 Mn2 Mn3 83.3(3) . . ?
O9 Mn2 Mn3 146.5(2) . . ?
O1 Mn2 Mn3 42.34(16) . . ?
Mn1 Mn2 Mn3 122.15(6) 6 . ?
Mn2 Mn2 Mn3 77.89(6) 6 . ?
Mn1 Mn2 Mn3 60.85(5) . . ?
Mn4 Mn2 Mn3 72.73(5) . . ?
O1 Mn3 O12 86.3(3) . . ?
O1 Mn3 O4 160.4(3) . . ?
O12 Mn3 O4 79.1(4) . . ?
O1 Mn3 N1 88.4(3) . . ?
O12 Mn3 N1 87.4(4) . . ?
O4 Mn3 N1 103.8(4) . . ?
O1 Mn3 O3 70.8(3) . . ?
O12 Mn3 O3 146.4(3) . . ?
O4 Mn3 O3 115.8(3) . . ?
N1 Mn3 O3 115.3(4) . . ?
O1 Mn3 N2 126.4(3) . . ?
O12 Mn3 N2 140.5(4) . . ?
O4 Mn3 N2 72.5(4) . . ?
N1 Mn3 N2 73.7(4) . . ?
O3 Mn3 N2 72.4(3) . . ?
O1 Mn3 O5 77.7(2) . . ?
O12 Mn3 O5 80.3(3) . . ?
O4 Mn3 O5 86.9(3) . . ?
N1 Mn3 O5 161.9(4) . . ?
O3 Mn3 O5 71.3(2) . . ?
N2 Mn3 O5 124.0(3) . . ?
O1 Mn3 Mn1 34.5(2) . . ?
O12 Mn3 Mn1 119.2(3) . . ?
O4 Mn3 Mn1 151.2(3) . . ?
N1 Mn3 Mn1 99.3(3) . . ?
O3 Mn3 Mn1 36.87(16) . . ?
N2 Mn3 Mn1 98.2(3) . . ?
O5 Mn3 Mn1 75.83(16) . . ?
O1 Mn3 Mn2 43.88(16) . . ?
O12 Mn3 Mn2 69.4(2) . . ?
O4 Mn3 Mn2 117.6(2) . . ?
N1 Mn3 Mn2 126.1(3) . . ?
O3 Mn3 Mn2 77.04(16) . . ?
N2 Mn3 Mn2 149.0(3) . . ?
O5 Mn3 Mn2 36.74(16) . . ?
Mn1 Mn3 Mn2 58.13(5) . . ?
O8 Mn4 O2 84.4(3) . . ?
O8 Mn4 O6 79.5(3) . . ?
O2 Mn4 O6 157.7(3) . . ?
O8 Mn4 N3 86.3(3) . . ?
O2 Mn4 N3 86.7(3) . . ?
O6 Mn4 N3 107.4(3) . . ?
O8 Mn4 O5 149.4(3) . . ?
O2 Mn4 O5 72.5(2) . . ?
O6 Mn4 O5 115.8(3) . . ?
N3 Mn4 O5 111.5(3) . . ?
O8 Mn4 O3 81.6(3) . . ?
O2 Mn4 O3 76.2(2) . . ?
O6 Mn4 O3 86.2(3) . . ?
N3 Mn4 O3 159.9(3) . . ?
O5 Mn4 O3 73.7(2) . . ?
O8 Mn4 N4 136.9(3) . . ?
O2 Mn4 N4 129.8(3) . . ?
O6 Mn4 N4 71.9(3) . . ?
N3 Mn4 N4 72.8(3) . . ?
O5 Mn4 N4 73.6(3) . . ?
O3 Mn4 N4 126.5(3) . . ?
O8 Mn4 Mn1 70.89(19) . . ?
O2 Mn4 Mn1 41.23(16) . . ?
O6 Mn4 Mn1 117.8(2) . . ?
N3 Mn4 Mn1 123.1(2) . . ?
O5 Mn4 Mn1 78.47(16) . . ?
O3 Mn4 Mn1 37.28(16) . . ?
N4 Mn4 Mn1 151.7(2) . . ?
O8 Mn4 Mn2 120.3(2) . . ?
O2 Mn4 Mn2 36.64(19) . . ?
O6 Mn4 Mn2 150.8(2) . . ?
N3 Mn4 Mn2 95.8(2) . . ?
O5 Mn4 Mn2 36.57(17) . . ?
O3 Mn4 Mn2 76.84(18) . . ?
N4 Mn4 Mn2 99.4(2) . . ?
Mn1 Mn4 Mn2 58.48(4) . . ?
Mn1 O1 Mn2 95.1(3) . 6 ?
Mn1 O1 Mn3 104.7(3) . . ?
Mn2 O1 Mn3 155.7(4) 6 . ?
Mn1 O1 Mn2 98.4(3) . . ?
Mn2 O1 Mn2 97.2(3) 6 . ?
Mn3 O1 Mn2 93.8(2) . . ?
Mn1 O2 Mn2 92.7(3) 6 . ?
Mn1 O2 Mn1 98.1(3) 6 . ?
Mn2 O2 Mn1 100.5(3) . . ?
Mn1 O2 Mn4 158.8(4) 6 . ?
Mn2 O2 Mn4 100.8(3) . . ?
Mn1 O2 Mn4 95.4(2) . . ?
C8 O3 Mn1 117.3(6) . . ?
C8 O3 Mn3 115.9(6) . . ?
Mn1 O3 Mn3 97.1(3) . . ?
C8 O3 Mn4 119.8(6) . . ?
Mn1 O3 Mn4 94.9(2) . . ?
Mn3 O3 Mn4 107.9(3) . . ?
C10 O4 Mn3 119.9(8) . . ?
C10 O4 H4 120.1 . . ?
Mn3 O4 H4 120.1 . . ?
C18 O5 Mn2 119.9(6) . . ?
C18 O5 Mn4 116.9(6) . . ?
Mn2 O5 Mn4 98.5(3) . . ?
C18 O5 Mn3 117.9(6) . . ?
Mn2 O5 Mn3 93.4(3) . . ?
Mn4 O5 Mn3 106.4(3) . . ?
C20 O6 Mn4 120.0(7) . . ?
C20 O6 H6 120.0 . . ?
Mn4 O6 H6 120.0 . . ?
C21 O7 Mn1 127.8(7) . . ?
C21 O8 Mn4 135.4(7) . . ?
C24 O9 Mn2 124.2(7) . . ?
C24 O10 Mn1 125.0(7) . 6 ?
C28 O11 Mn2 124.9(8) . . ?
C28 O12 Mn3 136.6(9) . . ?
C1 N1 C5 119.6(11) . . ?
C1 N1 Mn3 124.1(11) . . ?
C5 N1 Mn3 114.9(9) . . ?
C7 N2 C6 114.7(12) . . ?
C7 N2 C9 114.7(11) . . ?
C6 N2 C9 105.1(10) . . ?
C7 N2 Mn3 107.4(6) . . ?
C6 N2 Mn3 106.0(8) . . ?
C9 N2 Mn3 108.4(9) . . ?
C11 N3 C15 119.9(8) . . ?
C11 N3 Mn4 122.2(7) . . ?
C15 N3 Mn4 117.8(7) . . ?
C17 N4 C19 110.8(9) . . ?
C17 N4 C16 108.6(9) . . ?
C19 N4 C16 110.9(8) . . ?
C17 N4 Mn4 107.6(6) . . ?
C19 N4 Mn4 109.0(7) . . ?
C16 N4 Mn4 109.9(6) . . ?
C2 C1 N1 122.0(18) . . ?
C2 C1 H1 119.0 . . ?
N1 C1 H1 119.0 . . ?
C1 C2 C3 117.4(18) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 122.7(15) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.8(16) . . ?
C3 C4 H4A 121.1 . . ?
C5 C4 H4A 121.1 . . ?
N1 C5 C6 117.0(11) . . ?
N1 C5 C4 119.4(14) . . ?
C6 C5 C4 123.2(13) . . ?
C5 C6 N2 115.0(13) . . ?
C5 C6 H6A 108.5 . . ?
N2 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
N2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N2 C7 C8 115.3(10) . . ?
N2 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O3 C8 C7 106.0(9) . . ?
O3 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
O3 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N2 C9 C10 110.9(10) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O4 C10 C9 109.5(11) . . ?
O4 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O4 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N3 C11 C12 123.0(10) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 117.1(11) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 120.4(10) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 121.7(12) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N3 C15 C14 117.9(11) . . ?
N3 C15 C16 117.8(8) . . ?
C14 C15 C16 124.0(11) . . ?
C15 C16 N4 110.0(9) . . ?
C15 C16 H16A 109.7 . . ?
N4 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
N4 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 C18 112.8(10) . . ?
N4 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O5 C18 C17 109.2(9) . . ?
O5 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
O5 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C19 N4 111.8(9) . . ?
C20 C19 H19A 109.3 . . ?
N4 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N4 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
O6 C20 C19 107.4(9) . . ?
O6 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O6 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O8 C21 O7 122.9(10) . . ?
O8 C21 C22 117.5(11) . . ?
O7 C21 C22 119.5(11) . . ?
C23 C22 C21 117.4(13) . . ?
C23 C22 H22A 107.9 . . ?
C21 C22 H22A 107.9 . . ?
C23 C22 H22B 108.0 . . ?
C21 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 O9 125.1(9) . . ?
O10 C24 C26 116.0(12) . . ?
O9 C24 C26 118.8(12) . . ?
C27 C26 C24 118.8(15) . . ?
C27 C26 H26A 107.6 . . ?
C24 C26 H26A 107.6 . . ?
C27 C26 H26B 107.6 . . ?
C24 C26 H26B 107.6 . . ?
H26A C26 H26B 107.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O12 C28 O11 125.5(12) . . ?
O12 C28 C29 122.9(14) . . ?
O11 C28 C29 111.5(13) . . ?
C28 C29 C30' 113(3) . . ?
C28 C29 C30 121(3) . . ?
C30' C29 C30 120(4) . . ?
C28 C29 H29A 107.0 . . ?
C30' C29 H29A 29.9 . . ?
C30 C29 H29A 107.0 . . ?
C28 C29 H29B 107.0 . . ?
C30' C29 H29B 77.1 . . ?
C30 C29 H29B 106.9 . . ?
H29A C29 H29B 106.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30' H30D 109.5 . . ?
C29 C30' H30E 109.6 . . ?
H30D C30' H30E 109.5 . . ?
C29 C30' H30F 109.4 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O14 Cl1 O13 114.2(9) . . ?
O14 Cl1 O15 109.3(16) . . ?
O13 Cl1 O15 115.2(9) . . ?
O14 Cl1 O16 106.1(13) . . ?
O13 Cl1 O16 104.7(11) . . ?
O15 Cl1 O16 106.5(16) . . ?
Cl3A C31B Cl2B 110.8(12) . . ?
Cl3A C31B Cl3B 35.7(7) . . ?
Cl2B C31B Cl3B 107.5(12) . . ?
Cl3A C31B H31A 109.5 . . ?
Cl2B C31B H31A 109.5 . . ?
Cl3B C31B H31A 78.1 . . ?
Cl3A C31B H31B 109.5 . . ?
Cl2B C31B H31B 109.5 . . ?
Cl3B C31B H31B 137.4 . . ?
H31A C31B H31B 108.1 . . ?
Cl3A C31B H31C 77.0 . . ?
Cl2B C31B H31C 110.8 . . ?
Cl3B C31B H31C 110.8 . . ?
H31A C31B H31C 133.2 . . ?
H31B C31B H31C 35.0 . . ?
Cl3A C31B H31D 133.7 . . ?
Cl2B C31B H31D 109.5 . . ?
Cl3B C31B H31D 109.6 . . ?
H31A C31B H31D 33.8 . . ?
H31B C31B H31D 76.8 . . ?
H31C C31B H31D 108.5 . . ?
C31B Cl3A H31C 33.8 . . ?
N5B C32B C33B 167(8) . . ?
N6B C34B C35B 151(4) . . ?
C34B C35B C35B 128(3) . 6_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.178

# Attachment '- compound 1b.cif'

data_ic14227
_database_code_depnum_ccdc_archive 'CCDC 775888'
#TrackingRef '- compound 1b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H124 Cl6 Mn8 N8 O44'
_chemical_formula_weight         2385.95

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

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P3(1)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   25.1391(7)
_cell_length_b                   25.1391(7)
_cell_length_c                   15.0311(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8226.6(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5500
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      18.00

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3690
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.7093
_exptl_absorpt_process_details   ?
_chemical_absolute_configuration ad

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36304
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9672
_reflns_number_gt                6959
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
It's very difficult to find solvent molecules under low temperature. And
it it could be even harder to find the H-atoms of the disordered solvent,
especially for H2O. The data with high R1 and wR2 values is acceptable because
it is very easy to lose the packing solvent.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         9672
_refine_ls_number_parameters     533
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53614(7) 0.57326(6) 0.58531(8) 0.0465(3) Uani 1 1 d . . .
Mn2 Mn 0.60913(6) 0.65977(6) 0.42840(9) 0.0487(4) Uani 1 1 d . . .
Mn3 Mn 0.58934(7) 0.71781(7) 0.60671(10) 0.0567(4) Uani 1 1 d . . .
Mn4 Mn 0.46560(6) 0.61136(7) 0.44591(8) 0.0496(4) Uani 1 1 d . . .
O1 O 0.6120(3) 0.6474(3) 0.5736(4) 0.0509(15) Uani 1 1 d . . .
O2 O 0.5346(3) 0.5820(3) 0.4463(4) 0.0512(14) Uani 1 1 d . . .
O3 O 0.4990(3) 0.6239(3) 0.5967(4) 0.0500(14) Uani 1 1 d . . .
O4 O 0.5777(5) 0.7982(4) 0.5922(6) 0.088(3) Uani 1 1 d D . .
O5 O 0.5590(3) 0.6973(3) 0.4498(4) 0.0533(15) Uani 1 1 d . . .
O6 O 0.3869(3) 0.6207(3) 0.4972(5) 0.0724(19) Uani 1 1 d . . .
O7 O 0.4557(3) 0.4968(3) 0.5934(4) 0.0528(16) Uani 1 1 d . . .
O8 O 0.4037(3) 0.5183(3) 0.4943(4) 0.0610(17) Uani 1 1 d . . .
O9 O 0.5933(3) 0.6475(4) 0.2867(5) 0.0706(19) Uani 1 1 d . . .
O10 O 0.5707(3) 0.5504(4) 0.2808(5) 0.0659(18) Uani 1 1 d . . .
O11 O 0.6853(3) 0.7384(4) 0.4189(5) 0.069(2) Uani 1 1 d . . .
O12 O 0.6769(4) 0.7817(3) 0.5454(5) 0.073(2) Uani 1 1 d . . .
N1 N 0.6416(5) 0.7340(4) 0.7352(6) 0.074(3) Uani 1 1 d . . .
N2 N 0.5232(4) 0.7149(4) 0.7236(6) 0.067(2) Uani 1 1 d . . .
N3 N 0.4397(4) 0.5712(4) 0.3072(5) 0.061(2) Uani 1 1 d . . .
N4 N 0.4589(4) 0.6857(4) 0.3551(5) 0.059(2) Uani 1 1 d . . .
C1 C 0.7018(7) 0.7559(6) 0.7408(8) 0.086(4) Uani 1 1 d . . .
H1 H 0.7241 0.7634 0.6868 0.104 Uiso 1 1 calc R . .
C2 C 0.7352(8) 0.7687(7) 0.8212(10) 0.105(5) Uani 1 1 d . . .
H2 H 0.7766 0.7776 0.8238 0.126 Uiso 1 1 calc R . .
C3 C 0.7022(9) 0.7673(7) 0.8958(12) 0.116(6) Uani 1 1 d . . .
H3 H 0.7230 0.7808 0.9511 0.139 Uiso 1 1 calc R . .
C4 C 0.6406(7) 0.7471(6) 0.8926(9) 0.092(4) Uani 1 1 d . . .
H4 H 0.6192 0.7452 0.9457 0.111 Uiso 1 1 calc R . .
C5 C 0.6091(6) 0.7292(5) 0.8123(7) 0.071(3) Uani 1 1 d . . .
C6 C 0.5458(7) 0.6998(6) 0.8041(7) 0.082(4) Uani 1 1 d . . .
H6A H 0.5290 0.7103 0.8566 0.098 Uiso 1 1 calc R . .
H6B H 0.5295 0.6549 0.8053 0.098 Uiso 1 1 calc R . .
C7 C 0.4594(6) 0.6692(6) 0.6992(7) 0.073(3) Uani 1 1 d . . .
H7A H 0.4449 0.6863 0.6519 0.087 Uiso 1 1 calc R . .
H7B H 0.4324 0.6605 0.7517 0.087 Uiso 1 1 calc R . .
C8 C 0.4548(5) 0.6106(5) 0.6672(6) 0.062(3) Uani 1 1 d . . .
H8A H 0.4631 0.5900 0.7170 0.074 Uiso 1 1 calc R . .
H8B H 0.4128 0.5826 0.6449 0.074 Uiso 1 1 calc R . .
C9 C 0.5347(8) 0.7786(6) 0.7342(10) 0.102(5) Uani 1 1 d . . .
H9 H 0.5413 0.7993 0.7895 0.122 Uiso 1 1 calc R . .
C10 C 0.5343(7) 0.8051(6) 0.6470(9) 0.090(4) Uani 1 1 d . . .
H10A H 0.4928 0.7830 0.6204 0.108 Uiso 1 1 calc R . .
H10B H 0.5469 0.8490 0.6532 0.108 Uiso 1 1 calc R . .
C11 C 0.4229(4) 0.5137(5) 0.2899(6) 0.056(2) Uani 1 1 d . . .
H11 H 0.4252 0.4889 0.3359 0.067 Uiso 1 1 calc R . .
C12 C 0.4019(5) 0.4881(5) 0.2071(7) 0.063(3) Uani 1 1 d . . .
H12 H 0.3907 0.4465 0.1965 0.075 Uiso 1 1 calc R . .
C13 C 0.3973(6) 0.5219(7) 0.1410(8) 0.087(4) Uani 1 1 d . . .
H13 H 0.3801 0.5037 0.0852 0.104 Uiso 1 1 calc R . .
C14 C 0.4188(6) 0.5853(6) 0.1565(6) 0.075(3) Uani 1 1 d . . .
H14 H 0.4190 0.6110 0.1099 0.090 Uiso 1 1 calc R . .
C15 C 0.4392(5) 0.6086(5) 0.2399(6) 0.057(2) Uani 1 1 d . . .
C16 C 0.4674(6) 0.6739(6) 0.2615(6) 0.076(3) Uani 1 1 d . . .
H16A H 0.4495 0.6927 0.2225 0.091 Uiso 1 1 calc R . .
H16B H 0.5119 0.6943 0.2485 0.091 Uiso 1 1 calc R . .
C17 C 0.5077(5) 0.7459(6) 0.3833(8) 0.072(3) Uani 1 1 d . . .
H17A H 0.4960 0.7566 0.4406 0.087 Uiso 1 1 calc R . .
H17B H 0.5121 0.7769 0.3388 0.087 Uiso 1 1 calc R . .
C18 C 0.5701(5) 0.7489(5) 0.3946(6) 0.061(3) Uani 1 1 d . . .
H18A H 0.5866 0.7461 0.3360 0.074 Uiso 1 1 calc R . .
H18B H 0.6002 0.7879 0.4234 0.074 Uiso 1 1 calc R . .
C19 C 0.3973(5) 0.6798(6) 0.3692(7) 0.073(3) Uani 1 1 d . . .
H19A H 0.3982 0.7172 0.3465 0.088 Uiso 1 1 calc R . .
H19B H 0.3661 0.6443 0.3348 0.088 Uiso 1 1 calc R . .
C20 C 0.3798(5) 0.6715(5) 0.4640(7) 0.066(3) Uani 1 1 d . . .
H20A H 0.4066 0.7095 0.4977 0.079 Uiso 1 1 calc R . .
H20B H 0.3367 0.6618 0.4707 0.079 Uiso 1 1 calc R . .
C21 C 0.4069(4) 0.4831(5) 0.5503(7) 0.052(2) Uani 1 1 d . . .
C22 C 0.3503(6) 0.4242(5) 0.5653(10) 0.086(4) Uani 1 1 d . . .
H22A H 0.3160 0.4324 0.5739 0.103 Uiso 1 1 calc R . .
H22B H 0.3414 0.3989 0.5110 0.103 Uiso 1 1 calc R . .
C23 C 0.3517(7) 0.3891(7) 0.6398(11) 0.114(5) Uani 1 1 d . . .
H23A H 0.3902 0.4132 0.6727 0.171 Uiso 1 1 calc R . .
H23B H 0.3489 0.3510 0.6185 0.171 Uiso 1 1 calc R . .
H23C H 0.3169 0.3793 0.6792 0.171 Uiso 1 1 calc R . .
C24 C 0.5813(5) 0.5991(7) 0.2469(6) 0.065(3) Uani 1 1 d . . .
C25 C 0.5774(6) 0.5970(7) 0.1468(7) 0.090(4) Uani 1 1 d . . .
H25A H 0.6056 0.5835 0.1239 0.108 Uiso 1 1 calc R . .
H25B H 0.5352 0.5654 0.1296 0.108 Uiso 1 1 calc R . .
C26 C 0.5917(9) 0.6536(9) 0.1032(13) 0.134(6) Uiso 1 1 d . . .
H26A H 0.5679 0.6706 0.1303 0.201 Uiso 1 1 calc R . .
H26B H 0.5814 0.6458 0.0399 0.201 Uiso 1 1 calc R . .
H26C H 0.6357 0.6831 0.1096 0.201 Uiso 1 1 calc R . .
C27 C 0.7028(5) 0.7836(5) 0.4767(10) 0.074(3) Uani 1 1 d . B .
C28 C 0.7612(8) 0.8416(7) 0.4490(11) 0.120(6) Uani 1 1 d D . .
H28A H 0.7965 0.8401 0.4755 0.144 Uiso 1 1 calc R A 1
H28B H 0.7604 0.8772 0.4757 0.144 Uiso 1 1 calc R A 1
C29 C 0.773(3) 0.854(3) 0.3486(19) 0.15(3) Uiso 0.50 1 d PD B 1
H29A H 0.7581 0.8147 0.3172 0.226 Uiso 0.50 1 calc PR B 1
H29B H 0.8177 0.8795 0.3383 0.226 Uiso 0.50 1 calc PR B 1
H29C H 0.7522 0.8749 0.3264 0.226 Uiso 0.50 1 calc PR B 1
C29' C 0.7935(19) 0.8879(18) 0.526(2) 0.157(15) Uiso 0.50 1 d PD B 2
H29D H 0.7863 0.8654 0.5821 0.235 Uiso 0.50 1 calc PR B 2
H29E H 0.7769 0.9157 0.5302 0.235 Uiso 0.50 1 calc PR B 2
H29F H 0.8377 0.9117 0.5142 0.235 Uiso 0.50 1 calc PR B 2
Cl1 Cl 0.46957(19) 0.74366(19) 0.0158(2) 0.0927(10) Uani 1 1 d D . .
O13 O 0.5068(7) 0.7168(7) 0.0328(7) 0.155(5) Uani 1 1 d D . .
O14 O 0.4247(7) 0.7289(9) 0.0735(10) 0.203(9) Uani 1 1 d D . .
O15 O 0.4669(11) 0.7526(11) -0.0763(11) 0.246(9) Uiso 1 1 d D . .
O16 O 0.5123(9) 0.8106(7) 0.0328(12) 0.209(8) Uiso 1 1 d D . .
C30A C 0.4047(11) 0.4989(6) 0.8512(11) 0.173(10) Uani 1 1 d D . .
H30A H 0.3908 0.5001 0.7900 0.208 Uiso 0.55 1 calc PR C 1
H30B H 0.4440 0.4990 0.8466 0.208 Uiso 0.55 1 calc PR C 1
H30C H 0.4344 0.5090 0.8018 0.208 Uiso 0.45 1 d PR C 2
H30D H 0.3627 0.4780 0.8262 0.208 Uiso 0.45 1 d PR C 2
Cl2A Cl 0.4179(4) 0.5669(3) 0.9092(4) 0.183(3) Uani 1 1 d D D .
Cl3A Cl 0.3526(8) 0.4335(7) 0.8999(11) 0.210(6) Uiso 0.55 1 d PD D 1
Cl3B Cl 0.3979(9) 0.4482(9) 0.9261(10) 0.200(6) Uiso 0.45 1 d PD D 2
O17A O 0.6914(11) 0.9650(10) 0.4753(16) 0.260(11) Uiso 1 1 d D . .
C31A C 0.6492(13) 0.9076(10) 0.4962(19) 0.202(11) Uiso 1 1 d D . .
O18A O 0.7168(14) 0.9157(14) 0.7495(18) 0.276(11) Uiso 1 1 d D . .
C32A C 0.759(2) 0.950(2) 0.677(3) 0.32(2) Uiso 1 1 d D . .
O19A O 0.693(2) 0.836(2) 1.133(3) 0.379(19) Uiso 1 1 d D . .
C33A C 0.636(2) 0.838(2) 1.124(3) 0.32(2) Uiso 1 1 d D . .
O20A O 0.973(5) 0.973(5) 0.5000 0.51(7) Uiso 1 2 d S . .
O21A O 0.894(3) 0.894(3) 1.0000 0.44(5) Uiso 1 2 d S . .
O22A O 1.007(4) 1.081(3) 0.353(5) 0.45(4) Uiso 1 1 d . . .
O23A O 0.866(2) 0.977(2) 0.239(2) 0.45(3) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0587(8) 0.0512(8) 0.0370(6) -0.0011(6) -0.0015(6) 0.0330(7)
Mn2 0.0522(8) 0.0520(8) 0.0463(7) 0.0075(6) -0.0011(6) 0.0293(7)
Mn3 0.0682(10) 0.0524(8) 0.0542(8) -0.0043(7) -0.0105(7) 0.0337(8)
Mn4 0.0541(8) 0.0610(9) 0.0413(7) -0.0044(6) -0.0044(6) 0.0346(7)
O1 0.062(4) 0.049(4) 0.051(3) -0.012(3) -0.013(3) 0.035(3)
O2 0.054(4) 0.049(3) 0.059(4) -0.001(3) 0.001(3) 0.032(3)
O3 0.067(4) 0.052(4) 0.045(3) -0.002(3) -0.001(3) 0.040(3)
O4 0.127(7) 0.080(6) 0.083(5) -0.009(4) -0.014(5) 0.071(6)
O5 0.068(4) 0.053(4) 0.047(3) 0.005(3) -0.002(3) 0.036(3)
O6 0.071(5) 0.077(5) 0.081(5) -0.002(4) 0.002(4) 0.046(4)
O7 0.064(4) 0.058(4) 0.046(3) -0.001(3) 0.011(3) 0.038(3)
O8 0.062(4) 0.075(4) 0.048(4) -0.016(3) 0.002(3) 0.036(4)
O9 0.073(5) 0.085(5) 0.065(4) 0.020(4) -0.001(4) 0.047(4)
O10 0.070(5) 0.074(5) 0.056(4) -0.005(4) 0.010(3) 0.038(4)
O11 0.069(5) 0.064(5) 0.070(5) 0.009(4) -0.003(4) 0.030(4)
O12 0.079(5) 0.062(5) 0.068(5) 0.010(4) -0.004(4) 0.028(4)
N1 0.079(7) 0.074(6) 0.072(6) -0.013(5) -0.023(5) 0.040(5)
N2 0.076(6) 0.066(5) 0.065(5) -0.005(4) -0.003(4) 0.040(5)
N3 0.058(5) 0.081(6) 0.052(4) -0.012(4) -0.005(4) 0.042(5)
N4 0.066(5) 0.081(6) 0.040(4) -0.011(4) -0.014(4) 0.044(5)
C1 0.104(10) 0.092(9) 0.063(7) -0.017(6) -0.023(7) 0.050(8)
C2 0.115(12) 0.120(12) 0.077(9) -0.013(8) -0.041(9) 0.056(10)
C3 0.142(15) 0.100(11) 0.101(12) -0.025(9) -0.063(11) 0.058(11)
C4 0.112(11) 0.082(9) 0.071(8) -0.007(7) -0.015(7) 0.039(8)
C5 0.105(9) 0.060(6) 0.054(6) -0.015(5) -0.017(6) 0.047(7)
C6 0.123(11) 0.093(9) 0.047(6) -0.015(6) -0.012(6) 0.067(9)
C7 0.097(9) 0.106(9) 0.048(6) -0.009(6) 0.004(5) 0.075(8)
C8 0.088(7) 0.057(6) 0.050(5) 0.004(4) 0.007(5) 0.043(6)
C9 0.160(14) 0.077(9) 0.087(9) -0.017(7) 0.007(9) 0.074(10)
C10 0.121(11) 0.082(9) 0.092(9) -0.016(7) -0.009(8) 0.069(8)
C11 0.049(5) 0.073(7) 0.050(5) -0.004(5) -0.002(4) 0.033(5)
C12 0.056(6) 0.084(7) 0.057(6) -0.018(5) -0.004(5) 0.042(6)
C13 0.099(9) 0.128(12) 0.048(6) -0.011(7) -0.014(6) 0.067(9)
C14 0.104(9) 0.112(10) 0.036(5) -0.004(6) 0.005(5) 0.075(8)
C15 0.065(6) 0.075(7) 0.048(5) -0.006(5) -0.012(4) 0.047(6)
C16 0.101(9) 0.103(9) 0.040(5) 0.006(5) 0.000(5) 0.064(8)
C17 0.084(8) 0.091(8) 0.068(6) -0.005(6) -0.017(6) 0.062(7)
C18 0.074(7) 0.068(6) 0.047(5) 0.013(5) -0.003(5) 0.040(6)
C19 0.075(7) 0.101(9) 0.079(7) -0.012(6) -0.011(6) 0.071(7)
C20 0.060(6) 0.081(7) 0.066(6) -0.012(5) -0.004(5) 0.042(6)
C21 0.049(5) 0.062(6) 0.054(5) -0.005(5) 0.008(4) 0.034(5)
C22 0.101(9) 0.061(7) 0.107(10) 0.019(7) 0.044(8) 0.049(7)
C23 0.083(10) 0.083(10) 0.160(16) -0.006(10) 0.019(10) 0.029(8)
C24 0.070(7) 0.102(9) 0.039(5) -0.002(6) 0.004(5) 0.055(7)
C25 0.084(8) 0.125(11) 0.043(6) -0.008(6) 0.001(5) 0.039(8)
C27 0.063(7) 0.044(6) 0.104(10) 0.019(6) -0.012(7) 0.019(5)
C28 0.108(12) 0.083(9) 0.111(11) 0.023(8) 0.017(9) 0.004(9)
Cl1 0.120(3) 0.113(3) 0.0646(18) 0.0281(17) 0.0128(17) 0.073(2)
O13 0.241(16) 0.193(13) 0.106(8) 0.053(8) 0.013(9) 0.165(13)
O14 0.170(13) 0.31(2) 0.198(14) 0.165(15) 0.116(12) 0.171(15)
C30A 0.20(2) 0.111(14) 0.126(15) 0.002(12) -0.009(15) 0.015(15)
Cl2A 0.240(8) 0.172(6) 0.114(4) 0.023(4) 0.027(4) 0.086(5)

_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 O1 1.895(6) . ?
Mn1 O2 1.903(6) 4_556 ?
Mn1 O3 1.927(6) . ?
Mn1 O7 1.978(7) . ?
Mn1 O10 2.051(7) 4_556 ?
Mn1 O2 2.104(6) . ?
Mn1 Mn2 2.7773(19) 4_556 ?
Mn1 Mn1 3.031(2) 4_556 ?
Mn2 O1 1.878(6) 4_556 ?
Mn2 O2 1.934(6) . ?
Mn2 O5 1.940(6) . ?
Mn2 O11 1.951(8) . ?
Mn2 O9 2.160(8) . ?
Mn2 O1 2.210(6) . ?
Mn2 Mn1 2.7772(19) 4_556 ?
Mn2 Mn2 3.082(3) 4_556 ?
Mn3 O1 2.170(6) . ?
Mn3 O12 2.177(9) . ?
Mn3 O4 2.192(8) . ?
Mn3 N1 2.255(9) . ?
Mn3 O3 2.323(7) . ?
Mn3 N2 2.394(9) . ?
Mn3 O5 2.453(6) . ?
Mn4 O8 2.188(7) . ?
Mn4 O2 2.198(6) . ?
Mn4 O6 2.241(7) . ?
Mn4 O5 2.261(7) . ?
Mn4 N3 2.266(8) . ?
Mn4 O3 2.382(6) . ?
Mn4 N4 2.386(8) . ?
O1 Mn2 1.878(6) 4_556 ?
O2 Mn1 1.903(6) 4_556 ?
O3 C8 1.448(11) . ?
O4 C10 1.444(16) . ?
O5 C18 1.444(11) . ?
O6 C20 1.463(13) . ?
O7 C21 1.272(11) . ?
O8 C21 1.251(12) . ?
O9 C24 1.251(13) . ?
O10 C24 1.225(13) . ?
O10 Mn1 2.051(7) 4_556 ?
O11 C27 1.319(15) . ?
O12 C27 1.209(15) . ?
N1 C1 1.331(16) . ?
N1 C5 1.388(15) . ?
N2 C6 1.466(14) . ?
N2 C7 1.479(15) . ?
N2 C9 1.488(15) . ?
N3 C11 1.314(13) . ?
N3 C15 1.384(13) . ?
N4 C17 1.456(15) . ?
N4 C16 1.475(12) . ?
N4 C19 1.495(13) . ?
C1 C2 1.413(17) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.498(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.471(19) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.379(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.349(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.464(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.543(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.475(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.470(16) . ?
C22 C23 1.44(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.507(14) . ?
C25 C26 1.44(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.522(17) . ?
C28 C29 1.54(2) . ?
C28 C29' 1.551(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9899 . ?
C28 H28D 0.9902 . ?
C29 H28C 1.0446 . ?
C29 H28D 1.4425 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
Cl1 O14 1.321(10) . ?
Cl1 O15 1.409(16) . ?
Cl1 O13 1.425(10) . ?
Cl1 O16 1.497(15) . ?
C30A Cl3B 1.644(15) . ?
C30A Cl3A 1.674(16) . ?
C30A Cl2A 1.797(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A H30C 0.9903 . ?
C30A H30D 0.9896 . ?
Cl3A H30D 1.5040 . ?
O17A C31A 1.333(17) . ?
O18A C32A 1.469(19) . ?
O19A C33A 1.480(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 84.9(3) . 4_556 ?
O1 Mn1 O3 86.6(3) . . ?
O2 Mn1 O3 167.8(3) 4_556 . ?
O1 Mn1 O7 177.7(3) . . ?
O2 Mn1 O7 96.1(3) 4_556 . ?
O3 Mn1 O7 92.2(3) . . ?
O1 Mn1 O10 91.0(3) . 4_556 ?
O2 Mn1 O10 93.9(3) 4_556 4_556 ?
O3 Mn1 O10 94.8(3) . 4_556 ?
O7 Mn1 O10 91.1(3) . 4_556 ?
O1 Mn1 O2 82.3(2) . . ?
O2 Mn1 O2 81.6(3) 4_556 . ?
O3 Mn1 O2 88.8(2) . . ?
O7 Mn1 O2 95.7(2) . . ?
O10 Mn1 O2 172.2(3) 4_556 . ?
O1 Mn1 Mn2 42.37(18) . 4_556 ?
O2 Mn1 Mn2 44.06(19) 4_556 4_556 ?
O3 Mn1 Mn2 128.7(2) . 4_556 ?
O7 Mn1 Mn2 139.01(19) . 4_556 ?
O10 Mn1 Mn2 84.2(2) 4_556 4_556 ?
O2 Mn1 Mn2 88.18(17) . 4_556 ?
O1 Mn1 Mn1 84.89(18) . 4_556 ?
O2 Mn1 Mn1 43.38(19) 4_556 4_556 ?
O3 Mn1 Mn1 127.15(18) . 4_556 ?
O7 Mn1 Mn1 94.33(17) . 4_556 ?
O10 Mn1 Mn1 137.3(2) 4_556 4_556 ?
O2 Mn1 Mn1 38.41(16) . 4_556 ?
Mn2 Mn1 Mn1 64.56(4) 4_556 4_556 ?
O1 Mn2 O2 84.4(3) 4_556 . ?
O1 Mn2 O5 168.0(3) 4_556 . ?
O2 Mn2 O5 86.1(3) . . ?
O1 Mn2 O11 95.1(3) 4_556 . ?
O2 Mn2 O11 176.2(3) . . ?
O5 Mn2 O11 93.8(3) . . ?
O1 Mn2 O9 90.6(3) 4_556 . ?
O2 Mn2 O9 88.7(3) . . ?
O5 Mn2 O9 96.6(3) . . ?
O11 Mn2 O9 95.2(3) . . ?
O1 Mn2 O1 82.1(3) 4_556 . ?
O2 Mn2 O1 78.7(2) . . ?
O5 Mn2 O1 88.8(2) . . ?
O11 Mn2 O1 97.5(3) . . ?
O9 Mn2 O1 165.9(3) . . ?
O1 Mn2 Mn1 42.83(19) 4_556 4_556 ?
O2 Mn2 Mn1 43.19(17) . 4_556 ?
O5 Mn2 Mn1 129.0(2) . 4_556 ?
O11 Mn2 Mn1 137.2(2) . 4_556 ?
O9 Mn2 Mn1 80.4(2) . 4_556 ?
O1 Mn2 Mn1 86.07(15) . 4_556 ?
O1 Mn2 Mn2 45.32(18) 4_556 4_556 ?
O2 Mn2 Mn2 82.93(18) . 4_556 ?
O5 Mn2 Mn2 125.98(18) . 4_556 ?
O11 Mn2 Mn2 94.1(2) . 4_556 ?
O9 Mn2 Mn2 135.6(2) . 4_556 ?
O1 Mn2 Mn2 37.18(15) . 4_556 ?
Mn1 Mn2 Mn2 63.86(4) 4_556 4_556 ?
O1 Mn3 O12 85.6(3) . . ?
O1 Mn3 O4 159.8(3) . . ?
O12 Mn3 O4 80.2(3) . . ?
O1 Mn3 N1 88.7(3) . . ?
O12 Mn3 N1 86.9(3) . . ?
O4 Mn3 N1 104.7(3) . . ?
O1 Mn3 O3 71.2(2) . . ?
O12 Mn3 O3 146.8(3) . . ?
O4 Mn3 O3 114.6(3) . . ?
N1 Mn3 O3 115.1(3) . . ?
O1 Mn3 N2 127.2(3) . . ?
O12 Mn3 N2 139.8(3) . . ?
O4 Mn3 N2 72.0(3) . . ?
N1 Mn3 N2 73.1(4) . . ?
O3 Mn3 N2 72.9(3) . . ?
O1 Mn3 O5 77.8(2) . . ?
O12 Mn3 O5 80.9(3) . . ?
O4 Mn3 O5 85.9(3) . . ?
N1 Mn3 O5 162.4(3) . . ?
O3 Mn3 O5 71.4(2) . . ?
N2 Mn3 O5 124.1(3) . . ?
O8 Mn4 O2 84.2(2) . . ?
O8 Mn4 O6 78.7(3) . . ?
O2 Mn4 O6 156.9(3) . . ?
O8 Mn4 O5 149.0(2) . . ?
O2 Mn4 O5 72.7(2) . . ?
O6 Mn4 O5 116.1(3) . . ?
O8 Mn4 N3 86.4(3) . . ?
O2 Mn4 N3 87.2(3) . . ?
O6 Mn4 N3 106.9(3) . . ?
O5 Mn4 N3 112.3(3) . . ?
O8 Mn4 O3 80.8(2) . . ?
O2 Mn4 O3 75.9(2) . . ?
O6 Mn4 O3 86.0(2) . . ?
O5 Mn4 O3 73.8(2) . . ?
N3 Mn4 O3 159.7(3) . . ?
O8 Mn4 N4 137.4(3) . . ?
O2 Mn4 N4 129.8(3) . . ?
O6 Mn4 N4 72.7(3) . . ?
O5 Mn4 N4 73.3(2) . . ?
N3 Mn4 N4 72.9(3) . . ?
O3 Mn4 N4 126.8(2) . . ?
Mn2 O1 Mn1 94.8(3) 4_556 . ?
Mn2 O1 Mn3 156.5(3) 4_556 . ?
Mn1 O1 Mn3 103.6(3) . . ?
Mn2 O1 Mn2 97.5(3) 4_556 . ?
Mn1 O1 Mn2 98.2(2) . . ?
Mn3 O1 Mn2 94.1(2) . . ?
Mn1 O2 Mn2 92.7(3) 4_556 . ?
Mn1 O2 Mn1 98.2(3) 4_556 . ?
Mn2 O2 Mn1 100.7(3) . . ?
Mn1 O2 Mn4 158.5(3) 4_556 . ?
Mn2 O2 Mn4 100.9(3) . . ?
Mn1 O2 Mn4 95.5(2) . . ?
C8 O3 Mn1 118.8(5) . . ?
C8 O3 Mn3 115.7(5) . . ?
Mn1 O3 Mn3 97.3(3) . . ?
C8 O3 Mn4 119.2(6) . . ?
Mn1 O3 Mn4 94.8(2) . . ?
Mn3 O3 Mn4 107.3(2) . . ?
C10 O4 Mn3 120.7(8) . . ?
C18 O5 Mn2 117.4(6) . . ?
C18 O5 Mn4 119.0(5) . . ?
Mn2 O5 Mn4 98.5(3) . . ?
C18 O5 Mn3 117.6(5) . . ?
Mn2 O5 Mn3 93.0(2) . . ?
Mn4 O5 Mn3 106.9(2) . . ?
C20 O6 Mn4 118.3(6) . . ?
C21 O7 Mn1 127.6(6) . . ?
C21 O8 Mn4 135.7(6) . . ?
C24 O9 Mn2 123.3(7) . . ?
C24 O10 Mn1 124.9(7) . 4_556 ?
C27 O11 Mn2 124.1(7) . . ?
C27 O12 Mn3 135.7(8) . . ?
C1 N1 C5 118.7(10) . . ?
C1 N1 Mn3 124.7(9) . . ?
C5 N1 Mn3 115.8(8) . . ?
C6 N2 C7 114.4(10) . . ?
C6 N2 C9 107.4(9) . . ?
C7 N2 C9 114.4(10) . . ?
C6 N2 Mn3 105.1(7) . . ?
C7 N2 Mn3 108.0(6) . . ?
C9 N2 Mn3 106.8(8) . . ?
C11 N3 C15 119.7(8) . . ?
C11 N3 Mn4 122.3(7) . . ?
C15 N3 Mn4 117.9(6) . . ?
C17 N4 C16 110.8(9) . . ?
C17 N4 C19 110.7(8) . . ?
C16 N4 C19 111.2(8) . . ?
C17 N4 Mn4 107.2(6) . . ?
C16 N4 Mn4 108.4(6) . . ?
C19 N4 Mn4 108.5(7) . . ?
N1 C1 C2 124.9(14) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 114.0(15) . . ?
C3 C2 H2 123.0 . . ?
C1 C2 H2 123.0 . . ?
C4 C3 C2 122.3(14) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 120.4(15) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 N1 116.2(9) . . ?
C6 C5 C4 124.5(12) . . ?
N1 C5 C4 118.9(13) . . ?
C5 C6 N2 115.2(11) . . ?
C5 C6 H6A 108.5 . . ?
N2 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
N2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N2 C7 C8 111.3(9) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O3 C8 C7 109.6(8) . . ?
O3 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 N2 110.4(10) . . ?
C10 C9 H9 124.8 . . ?
N2 C9 H9 124.8 . . ?
O4 C10 C9 106.2(10) . . ?
O4 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
O4 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
N3 C11 C12 121.9(10) . . ?
N3 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 120.3(11) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 118.8(11) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.6(11) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 N3 120.5(10) . . ?
C14 C15 C16 123.3(10) . . ?
N3 C15 C16 115.9(8) . . ?
C15 C16 N4 113.5(9) . . ?
C15 C16 H16A 108.9 . . ?
N4 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
N4 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N4 C17 C18 112.9(9) . . ?
N4 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O5 C18 C17 106.5(8) . . ?
O5 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
O5 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C20 C19 N4 111.8(8) . . ?
C20 C19 H19A 109.3 . . ?
N4 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N4 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
O6 C20 C19 107.2(8) . . ?
O6 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O6 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
O8 C21 O7 123.0(9) . . ?
O8 C21 C22 116.3(10) . . ?
O7 C21 C22 120.7(10) . . ?
C23 C22 C21 115.5(13) . . ?
C23 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 O9 126.8(9) . . ?
O10 C24 C25 113.8(11) . . ?
O9 C24 C25 119.4(12) . . ?
C26 C25 C24 116.2(13) . . ?
C26 C25 H25A 108.2 . . ?
C24 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 O11 126.0(10) . . ?
O12 C27 C28 120.9(13) . . ?
O11 C27 C28 113.1(13) . . ?
C27 C28 C29 117(3) . . ?
C27 C28 C29' 114(2) . . ?
C29 C28 C29' 127(3) . . ?
C27 C28 H28A 108.0 . . ?
C29 C28 H28A 108.0 . . ?
C29' C28 H28A 65.5 . . ?
C27 C28 H28B 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C29' C28 H28B 42.3 . . ?
H28A C28 H28B 107.2 . . ?
C27 C28 H28C 106.0 . . ?
C29 C28 H28C 42.1 . . ?
C29' C28 H28C 111.7 . . ?
H28A C28 H28C 143.4 . . ?
H28B C28 H28C 74.3 . . ?
C27 C28 H28D 109.9 . . ?
C29 C28 H28D 65.3 . . ?
C29' C28 H28D 107.6 . . ?
H28A C28 H28D 47.5 . . ?
H28B C28 H28D 139.7 . . ?
H28C C28 H28D 107.3 . . ?
C28 C29 H28C 39.5 . . ?
C28 C29 H28D 38.6 . . ?
H28C C29 H28D 78.0 . . ?
C28 C29 H29A 109.5 . . ?
H28C C29 H29A 122.8 . . ?
H28D C29 H29A 91.3 . . ?
C28 C29 H29B 109.5 . . ?
H28C C29 H29B 124.9 . . ?
H28D C29 H29B 85.1 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H28C C29 H29C 70.0 . . ?
H28D C29 H29C 147.7 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
O14 Cl1 O15 126.1(12) . . ?
O14 Cl1 O13 114.8(8) . . ?
O15 Cl1 O13 110.3(11) . . ?
O14 Cl1 O16 103.6(12) . . ?
O15 Cl1 O16 93.1(12) . . ?
O13 Cl1 O16 103.3(11) . . ?
Cl3B C30A Cl3A 38.0(7) . . ?
Cl3B C30A Cl2A 107.6(12) . . ?
Cl3A C30A Cl2A 113.8(12) . . ?
Cl3B C30A H30A 139.4 . . ?
Cl3A C30A H30A 108.8 . . ?
Cl2A C30A H30A 108.8 . . ?
Cl3B C30A H30B 76.5 . . ?
Cl3A C30A H30B 108.8 . . ?
Cl2A C30A H30B 108.8 . . ?
H30A C30A H30B 107.7 . . ?
Cl3B C30A H30C 119.0 . . ?
Cl3A C30A H30C 134.3 . . ?
Cl2A C30A H30C 111.3 . . ?
H30A C30A H30C 61.8 . . ?
H30B C30A H30C 47.6 . . ?
Cl3B C30A H30D 100.3 . . ?
Cl3A C30A H30D 62.7 . . ?
Cl2A C30A H30D 109.2 . . ?
H30A C30A H30D 50.5 . . ?
H30B C30A H30D 140.9 . . ?
H30C C30A H30D 108.6 . . ?
C30A Cl3A H30D 35.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.205