#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:43:46 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175904 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/05/1540541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1540541
loop_
_publ_author_name
'Nguyen, Tu N.'
'Wernsdorfer, Wolfgang'
'Shiddiq, Muhandis'
'Abboud, Khalil A.'
'Hill, Stephen'
'Christou, George'
_publ_section_title
;
 Supramolecular aggregates of single-molecule magnets: exchange-biased
 quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1156
_journal_paper_doi               10.1039/C5SC02599K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C206 H252 Cl44 Mn12 N24 O48'
_chemical_formula_weight         6051.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-15 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.707(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.112(3)
_cell_length_b                   26.4980(16)
_cell_length_c                   30.5334(18)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     26956(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL-2014 (Bruker, 2014)'
_computing_publication_material  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Bruker, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            518676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_min         0.982
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plates
_exptl_crystal_F_000             12352
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         32304
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20689
_reflns_number_total             32304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc02599k2.cif
_cod_data_source_block           80
_cod_depositor_comments
'Adding full bibliography for 1540538--1540541.cif.'
_cod_database_code               1540541
_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. 
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.06571(2) 0.20392(2) -0.02406(2) 0.02553(10) Uani 1 1 d . . . . .
Mn2 Mn 0.11770(2) 0.29398(2) 0.06039(2) 0.02335(9) Uani 1 1 d . . . . .
Mn3 Mn 0.09010(2) 0.29810(2) -0.06329(2) 0.02476(10) Uani 1 1 d . . . . .
Mn4 Mn 0.12026(2) 0.67692(2) -0.01877(2) 0.02357(9) Uani 1 1 d . . . . .
Mn5 Mn 0.11507(2) 0.76957(2) 0.04376(2) 0.02491(10) Uani 1 1 d . . . . .
Mn6 Mn 0.14523(2) 0.66131(2) 0.10247(2) 0.02163(9) Uani 1 1 d . . . . .
O1 O 0.09909(5) 0.25983(6) -0.00519(7) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.13547(5) 0.70560(6) 0.04767(7) 0.0230(4) Uani 1 1 d . . . . .
O3 O 0.02618(5) 0.27913(7) -0.11246(7) 0.0283(4) Uani 1 1 d . . . . .
O4 O 0.04364(5) 0.23958(7) 0.01653(7) 0.0272(4) Uani 1 1 d . . . . .
O5 O 0.08221(5) 0.35935(7) 0.00890(7) 0.0256(4) Uani 1 1 d . . . . .
O6 O 0.09993(5) 0.61120(6) 0.03696(7) 0.0249(4) Uani 1 1 d . . . . .
O7 O 0.06178(6) 0.71488(7) -0.05998(8) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.08459(5) 0.73651(7) 0.07405(7) 0.0259(4) Uani 1 1 d . . . . .
O9 O 0.10585(6) 0.16435(7) 0.03894(8) 0.0322(4) Uani 1 1 d . . . . .
O10 O 0.14548(6) 0.22201(7) 0.10427(8) 0.0322(4) Uani 1 1 d . . . . .
O11 O 0.08670(6) 0.17480(7) -0.06997(8) 0.0347(5) Uani 1 1 d . . . . .
O12 O 0.10308(6) 0.24500(7) -0.09324(8) 0.0331(5) Uani 1 1 d . . . . .
O13 O 0.15222(6) 0.32311(8) -0.00835(8) 0.0334(5) Uani 1 1 d . . . . .
O14 O 0.16707(5) 0.31737(7) 0.07563(8) 0.0311(4) Uani 1 1 d . . . . .
O15 O 0.14210(6) 0.72932(7) -0.03701(8) 0.0324(4) Uani 1 1 d . . . . .
O16 O 0.14309(6) 0.79767(7) 0.00729(9) 0.0341(5) Uani 1 1 d . . . . .
O17 O 0.17646(5) 0.63433(7) 0.02971(8) 0.0294(4) Uani 1 1 d . . . . .
O18 O 0.18927(5) 0.62634(7) 0.11224(7) 0.0261(4) Uani 1 1 d . . . . .
O19 O 0.16092(6) 0.79153(7) 0.11633(8) 0.0315(4) Uani 1 1 d . . . . .
O20 O 0.18809(5) 0.71913(7) 0.16259(7) 0.0274(4) Uani 1 1 d . . . . .
N1 N 0.02266(7) 0.15029(8) -0.05534(10) 0.0333(6) Uani 1 1 d . . . . .
N2 N 0.02099(7) 0.23571(8) -0.09628(9) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.12764(6) 0.33005(8) 0.12619(9) 0.0242(5) Uani 1 1 d . . . . .
N4 N 0.06929(6) 0.27237(8) 0.05428(9) 0.0232(5) Uani 1 1 d . . . . .
N5 N 0.07513(7) 0.34792(9) -0.12325(9) 0.0297(5) Uani 1 1 d . . . . .
N6 N 0.07727(6) 0.35986(8) -0.03784(9) 0.0229(5) Uani 1 1 d . . . . .
N7 N 0.09674(7) 0.63925(8) -0.09036(9) 0.0274(5) Uani 1 1 d . . . . .
N8 N 0.09520(6) 0.61755(8) -0.00934(9) 0.0228(5) Uani 1 1 d . . . . .
N9 N 0.08594(7) 0.83619(9) 0.02567(10) 0.0338(6) Uani 1 1 d . . . . .
N10 N 0.06609(6) 0.75695(8) -0.03424(9) 0.0245(5) Uani 1 1 d . . . . .
N11 N 0.14870(7) 0.62088(8) 0.16179(9) 0.0256(5) Uani 1 1 d . . . . .
N12 N 0.10277(6) 0.69509(8) 0.10302(9) 0.0226(5) Uani 1 1 d . . . . .
C1 C 0.02655(10) 0.10562(12) -0.03228(15) 0.0474(8) Uani 1 1 d . . . . .
H1A H 0.0513 0.0973 0.0022 0.057 Uiso 1 1 calc R U . . .
C2 C -0.00431(12) 0.07157(13) -0.05726(18) 0.0702(13) Uani 1 1 d . . . . .
H2A H -0.0010 0.0397 -0.0407 0.084 Uiso 1 1 calc R U . . .
C3 C -0.04068(12) 0.08438(14) -0.10738(18) 0.0754(14) Uani 1 1 d . . . . .
H3A H -0.0625 0.0613 -0.1252 0.091 Uiso 1 1 calc R U . . .
C4 C -0.04497(11) 0.13031(12) -0.13089(16) 0.0545(10) Uani 1 1 d . . . . .
H4A H -0.0698 0.1396 -0.1649 0.065 Uiso 1 1 calc R U . . .
C5 C -0.01278(9) 0.16295(11) -0.10452(12) 0.0349(7) Uani 1 1 d . . . . .
C6 C -0.01334(8) 0.21196(10) -0.12703(11) 0.0276(6) Uani 1 1 d . . . . .
C7 C -0.04933(8) 0.23191(11) -0.18053(11) 0.0299(6) Uani 1 1 d . . . . .
H7A H -0.0618 0.2042 -0.2080 0.036 Uiso 1 1 calc R U . . .
H7B H -0.0407 0.2581 -0.1943 0.036 Uiso 1 1 calc R U . . .
C11 C 0.15939(8) 0.3589(1) 0.16280(11) 0.0296(6) Uani 1 1 d . . . . .
H11A H 0.1806 0.3612 0.1600 0.036 Uiso 1 1 calc R U . . .
C12 C 0.16278(9) 0.38545(11) 0.20427(12) 0.0339(7) Uani 1 1 d . . . . .
C13 C 0.13127(9) 0.38243(11) 0.20743(12) 0.0372(7) Uani 1 1 d . . . . .
H13A H 0.1324 0.4008 0.2350 0.045 Uiso 1 1 calc R U . . .
C14 C 0.09802(9) 0.35233(10) 0.17000(12) 0.0319(6) Uani 1 1 d . . . . .
H14A H 0.0764 0.3500 0.1720 0.038 Uiso 1 1 calc R U . . .
C15 C 0.09680(8) 0.32574(10) 0.12980(11) 0.0254(6) Uani 1 1 d . . . . .
C16 C 0.06434(8) 0.29218(9) 0.08885(11) 0.0246(6) Uani 1 1 d . . . . .
C17 C 0.02924(8) 0.27831(10) 0.08739(11) 0.0251(6) Uani 1 1 d . . . . .
H17A H 0.0049 0.2754 0.0484 0.030 Uiso 1 1 calc R U . . .
H17B H 0.0245 0.3053 0.1052 0.030 Uiso 1 1 calc R U . . .
C21 C 0.07578(10) 0.34001(13) -0.16605(14) 0.0447(8) Uani 1 1 d . . . . .
H21A H 0.0852 0.3084 -0.1686 0.054 Uiso 1 1 calc R U . . .
C22 C 0.06346(13) 0.37545(15) -0.20660(16) 0.0602(11) Uani 1 1 d . . . . .
C23 C 0.04921(12) 0.42118(14) -0.20276(14) 0.0551(10) Uani 1 1 d . . . . .
H23A H 0.0407 0.4467 -0.2297 0.066 Uiso 1 1 calc R U . . .
C24 C 0.0475(1) 0.42940(12) -0.15963(12) 0.0395(7) Uani 1 1 d . . . . .
H24A H 0.0368 0.4601 -0.1576 0.047 Uiso 1 1 calc R U . . .
C25 C 0.06131(8) 0.39295(11) -0.11939(11) 0.0291(6) Uani 1 1 d . . . . .
C26 C 0.06279(8) 0.39918(10) -0.07059(11) 0.0243(6) Uani 1 1 d . . . . .
C27 C 0.04829(8) 0.44599(10) -0.06075(11) 0.0259(6) Uani 1 1 d . . . . .
H27A H 0.0449 0.4390 -0.0320 0.031 Uiso 1 1 calc R U . . .
H27B H 0.0216 0.4550 -0.0953 0.031 Uiso 1 1 calc R U . . .
C28 C 0.07673(8) 0.4914(1) -0.04232(11) 0.0271(6) Uani 1 1 d . . . . .
H28A H 0.0852 0.4931 -0.0665 0.032 Uiso 1 1 calc R U . . .
C29 C 0.11433(9) 0.4860(1) 0.01770(13) 0.0396(8) Uani 1 1 d . . . . .
C30 C 0.11042(12) 0.48492(12) 0.06053(13) 0.054(1) Uani 1 1 d . . . . .
H30A H 0.0844 0.4881 0.0512 0.065 Uiso 1 1 calc R U . . .
C31 C 0.14283(15) 0.47940(14) 0.11507(16) 0.0702(13) Uani 1 1 d . . . . .
H31A H 0.1395 0.4794 0.1432 0.084 Uiso 1 1 calc R U . . .
C32 C 0.17867(16) 0.47409(15) 0.1276(2) 0.0791(15) Uani 1 1 d . . . . .
H32A H 0.2009 0.4696 0.1655 0.095 Uiso 1 1 calc R U . . .
C33 C 0.18602(12) 0.47468(14) 0.0890(2) 0.0762(14) Uani 1 1 d . . . . .
H33A H 0.2124 0.4714 0.0998 0.091 Uiso 1 1 calc R U . . .
C34 C 0.15124(11) 0.48054(13) 0.03107(18) 0.0613(11) Uani 1 1 d . . . . .
H34A H 0.1545 0.4805 0.0029 0.074 Uiso 1 1 calc R U . . .
C35 C 0.05363(8) 0.54035(10) -0.05072(11) 0.0261(6) Uani 1 1 d . . . . .
H35A H 0.0262 0.5382 -0.0862 0.031 Uiso 1 1 calc R U . . .
H35B H 0.0512 0.5435 -0.0206 0.031 Uiso 1 1 calc R U . . .
C36 C 0.07421(8) 0.58643(10) -0.05116(11) 0.0248(6) Uani 1 1 d . . . . .
C37 C 0.07324(8) 0.59926(10) -0.09809(11) 0.0274(6) Uani 1 1 d . . . . .
C38 C 0.05108(9) 0.57345(11) -0.14827(12) 0.0347(7) Uani 1 1 d . . . . .
H38A H 0.0340 0.5464 -0.1543 0.042 Uiso 1 1 calc R U . . .
C39 C 0.05405(10) 0.58734(12) -0.18930(13) 0.0423(8) Uani 1 1 d . . . . .
H39A H 0.0394 0.5695 -0.2234 0.051 Uiso 1 1 calc R U . . .
C40 C 0.07822(10) 0.62688(13) -0.18062(13) 0.0447(8) Uani 1 1 d . . . . .
H40A H 0.0809 0.6364 -0.2082 0.054 Uiso 1 1 calc R U . . .
C41 C 0.09861(10) 0.65279(12) -0.13101(13) 0.0397(7) Uani 1 1 d . . . . .
H41A H 0.1145 0.6811 -0.1256 0.048 Uiso 1 1 calc R U . . .
C51 C 0.10061(10) 0.87732(12) 0.05751(16) 0.0507(9) Uani 1 1 d . . . . .
H51A H 0.1260 0.8756 0.0930 0.061 Uiso 1 1 calc R U . . .
C52 C 0.07977(12) 0.92219(13) 0.04006(19) 0.0772(14) Uani 1 1 d . . . . .
H52A H 0.0908 0.9514 0.0628 0.093 Uiso 1 1 calc R U . . .
C53 C 0.04283(12) 0.92384(14) -0.0108(2) 0.0830(16) Uani 1 1 d . . . . .
H53A H 0.0280 0.9545 -0.0235 0.100 Uiso 1 1 calc R U . . .
C54 C 0.02718(11) 0.88178(12) -0.04349(17) 0.0579(10) Uani 1 1 d . . . . .
H54A H 0.0012 0.8827 -0.0782 0.070 Uiso 1 1 calc R U . . .
C55 C 0.04969(9) 0.83788(11) -0.02525(13) 0.0353(7) Uani 1 1 d . . . . .
C56 C 0.03833(8) 0.79179(10) -0.05829(12) 0.0280(6) Uani 1 1 d . . . . .
C57 C -0.00007(8) 0.78651(11) -0.11586(11) 0.0295(6) Uani 1 1 d . . . . .
H57A H 0.0035 0.7602 -0.1355 0.035 Uiso 1 1 calc R U . . .
H57B H -0.0057 0.8187 -0.1358 0.035 Uiso 1 1 calc R U . . .
C58 C -0.03667(8) 0.77252(10) -0.11789(11) 0.0259(6) Uani 1 1 d . . . . .
H58A H -0.0402 0.7996 -0.0983 0.031 Uiso 1 1 calc R U . . .
C59 C -0.07495(8) 0.76957(10) -0.17719(11) 0.0263(6) Uani 1 1 d . . . . .
C60 C -0.11028(8) 0.78800(11) -0.18993(12) 0.0314(6) Uani 1 1 d . . . . .
H60A H -0.1099 0.8049 -0.1622 0.038 Uiso 1 1 calc R U . . .
C61 C -0.14653(9) 0.78233(13) -0.24269(13) 0.0409(8) Uani 1 1 d . . . . .
H61A H -0.1708 0.7943 -0.2506 0.049 Uiso 1 1 calc R U . . .
C62 C -0.14671(10) 0.75888(12) -0.28351(13) 0.0434(8) Uani 1 1 d . . . . .
H62A H -0.1711 0.7556 -0.3199 0.052 Uiso 1 1 calc R U . . .
C63 C -0.11175(10) 0.74043(12) -0.27142(12) 0.0421(8) Uani 1 1 d . . . . .
H63A H -0.1121 0.7237 -0.2992 0.051 Uiso 1 1 calc R U . . .
C64 C -0.07586(9) 0.74616(11) -0.21862(12) 0.0358(7) Uani 1 1 d . . . . .
H64A H -0.0517 0.7339 -0.2107 0.043 Uiso 1 1 calc R U . . .
C71 C 0.17543(9) 0.58455(11) 0.19277(12) 0.0338(7) Uani 1 1 d . . . . .
H71A H 0.1958 0.5775 0.1892 0.041 Uiso 1 1 calc R U . . .
C72 C 0.17395(10) 0.55700(12) 0.23008(13) 0.0420(8) Uani 1 1 d . . . . .
H72A H 0.1934 0.5317 0.2524 0.050 Uiso 1 1 calc R U . . .
C73 C 0.14384(10) 0.56688(12) 0.23421(13) 0.0409(8) Uani 1 1 d . . . . .
H73A H 0.1421 0.5480 0.2591 0.049 Uiso 1 1 calc R U . . .
C74 C 0.11621(9) 0.60433(11) 0.20222(12) 0.0344(7) Uani 1 1 d . . . . .
H74A H 0.0951 0.6110 0.2045 0.041 Uiso 1 1 calc R U . . .
C75 C 0.11942(8) 0.63222(10) 0.16664(11) 0.0258(6) Uani 1 1 d . . . . .
C76 C 0.09406(8) 0.67527(10) 0.13335(11) 0.0240(6) Uani 1 1 d . . . . .
C77 C 0.06323(8) 0.69858(10) 0.13703(11) 0.0265(6) Uani 1 1 d . . . . .
H77A H 0.0542 0.6733 0.1511 0.032 Uiso 1 1 calc R U . . .
H77B H 0.0396 0.7091 0.0997 0.032 Uiso 1 1 calc R U . . .
C78 C 0.08101(8) 0.74527(10) 0.17629(11) 0.0273(6) Uani 1 1 d . . . . .
H78A H 0.0880 0.7713 0.1598 0.033 Uiso 1 1 calc R U . . .
C79 C 0.11926(8) 0.73054(10) 0.23249(11) 0.0277(6) Uani 1 1 d . . . . .
C80 C 0.11897(9) 0.70872(13) 0.27298(12) 0.0399(7) Uani 1 1 d . . . . .
H80A H 0.0943 0.7063 0.2677 0.048 Uiso 1 1 calc R U . . .
C81 C 0.15362(10) 0.69009(14) 0.32128(13) 0.0482(9) Uani 1 1 d . . . . .
H81A H 0.1525 0.6748 0.3484 0.058 Uiso 1 1 calc R U . . .
C82 C 0.18950(9) 0.69363(15) 0.33001(14) 0.0514(9) Uani 1 1 d . . . . .
H82A H 0.2134 0.6807 0.3630 0.062 Uiso 1 1 calc R U . . .
C83 C 0.19042(10) 0.71627(16) 0.29018(16) 0.0612(11) Uani 1 1 d . . . . .
H83A H 0.2151 0.7186 0.2956 0.073 Uiso 1 1 calc R U . . .
C84 C 0.15602(9) 0.73567(13) 0.24250(14) 0.0435(8) Uani 1 1 d . . . . .
H84A H 0.1575 0.7526 0.2164 0.052 Uiso 1 1 calc R U . . .
C91 C 0.13836(9) 0.17837(11) 0.08503(12) 0.0299(6) Uani 1 1 d . . . . .
C92 C 0.17102(9) 0.13820(11) 0.11801(13) 0.0363(7) Uani 1 1 d . . . . .
C93 C 0.20738(10) 0.15694(15) 0.12308(16) 0.0563(10) Uani 1 1 d . . . . .
H93A H 0.2154 0.1902 0.1409 0.084 Uiso 1 1 calc R U . . .
H93B H 0.2005 0.1596 0.0861 0.084 Uiso 1 1 calc R U . . .
H93C H 0.2296 0.1331 0.1455 0.084 Uiso 1 1 calc R U . . .
C94 C 0.18176(10) 0.13391(12) 0.17570(13) 0.0446(8) Uani 1 1 d . . . . .
H94A H 0.1893 0.1672 0.1933 0.067 Uiso 1 1 calc R U . . .
H94B H 0.2043 0.1105 0.1983 0.067 Uiso 1 1 calc R U . . .
H94C H 0.1585 0.1213 0.1724 0.067 Uiso 1 1 calc R U . . .
C95 C 0.15686(11) 0.08693(12) 0.08863(15) 0.0545(10) Uani 1 1 d . . . . .
H95A H 0.1332 0.0759 0.0851 0.082 Uiso 1 1 calc R U . . .
H95B H 0.1784 0.0620 0.1103 0.082 Uiso 1 1 calc R U . . .
H95C H 0.1500 0.0901 0.0518 0.082 Uiso 1 1 calc R U . . .
C101 C 0.10357(9) 0.19695(12) -0.08644(12) 0.0346(7) Uani 1 1 d . . . . .
C102 C 0.12898(10) 0.16567(11) -0.09739(13) 0.0496(9) Uani 1 1 d D . . . .
C103 C 0.16846(16) 0.1556(3) -0.0396(2) 0.0609(9) Uiso 0.6 1 d D . P A 1
H10A H 0.1627 0.1389 -0.0166 0.091 Uiso 0.6 1 calc R U P A 1
H10B H 0.1857 0.1339 -0.0430 0.091 Uiso 0.6 1 calc R U P A 1
H10C H 0.1822 0.1877 -0.0225 0.091 Uiso 0.6 1 calc R U P A 1
C104 C 0.1364(2) 0.1918(2) -0.1348(3) 0.0609(9) Uiso 0.6 1 d D . P A 1
H10D H 0.1494 0.2244 -0.1187 0.091 Uiso 0.6 1 calc R U P A 1
H10E H 0.1539 0.1706 -0.1383 0.091 Uiso 0.6 1 calc R U P A 1
H10F H 0.1108 0.1971 -0.1714 0.091 Uiso 0.6 1 calc R U P A 1
C105 C 0.1086(2) 0.11435(19) -0.1214(3) 0.0609(9) Uiso 0.6 1 d D . P A 1
H10G H 0.1041 0.0982 -0.0968 0.091 Uiso 0.6 1 calc R U P A 1
H10H H 0.0829 0.1193 -0.1580 0.091 Uiso 0.6 1 calc R U P A 1
H10I H 0.1259 0.0928 -0.1249 0.091 Uiso 0.6 1 calc R U P A 1
C203 C 0.17257(18) 0.1807(4) -0.0506(3) 0.0609(9) Uiso 0.4 1 d D . P A 2
H20A H 0.1757 0.2173 -0.0517 0.091 Uiso 0.4 1 calc R U P A 2
H20B H 0.1792 0.1714 -0.0149 0.091 Uiso 0.4 1 calc R U P A 2
H20C H 0.1907 0.1632 -0.0556 0.091 Uiso 0.4 1 calc R U P A 2
C204 C 0.1166(3) 0.1817(4) -0.1544(3) 0.0609(9) Uiso 0.4 1 d D . P A 2
H20D H 0.1203 0.2182 -0.1546 0.091 Uiso 0.4 1 calc R U P A 2
H20E H 0.1333 0.1640 -0.1618 0.091 Uiso 0.4 1 calc R U P A 2
H20F H 0.0883 0.1731 -0.1831 0.091 Uiso 0.4 1 calc R U P A 2
C205 C 0.1234(3) 0.10897(19) -0.0967(4) 0.0609(9) Uiso 0.4 1 d D . P A 2
H20G H 0.0955 0.1000 -0.1267 0.091 Uiso 0.4 1 calc R U P A 2
H20H H 0.1413 0.0911 -0.1018 0.091 Uiso 0.4 1 calc R U P A 2
H20I H 0.1298 0.0993 -0.0611 0.091 Uiso 0.4 1 calc R U P A 2
C111 C 0.17621(9) 0.32407(11) 0.04275(13) 0.0332(7) Uani 1 1 d . . . . .
C112 C 0.22096(9) 0.33067(13) 0.07060(14) 0.0421(8) Uani 1 1 d . . . . .
C113 C 0.23465(10) 0.28034(16) 0.06288(16) 0.0610(11) Uani 1 1 d . . . . .
H11B H 0.2286 0.2531 0.0785 0.092 Uiso 1 1 calc R U . . .
H11C H 0.2636 0.2815 0.0819 0.092 Uiso 1 1 calc R U . . .
H11D H 0.2205 0.2742 0.0233 0.092 Uiso 1 1 calc R U . . .
C114 C 0.24512(10) 0.34312(16) 0.13149(15) 0.0578(10) Uani 1 1 d . . . . .
H11E H 0.2359 0.3753 0.1359 0.087 Uiso 1 1 calc R U . . .
H11F H 0.2736 0.3457 0.1478 0.087 Uiso 1 1 calc R U . . .
H11G H 0.2415 0.3164 0.1503 0.087 Uiso 1 1 calc R U . . .
C115 C 0.22601(10) 0.37220(16) 0.04037(16) 0.0616(11) Uani 1 1 d . . . . .
H11H H 0.2182 0.4048 0.0464 0.092 Uiso 1 1 calc R U . . .
H11I H 0.2089 0.3648 0.0006 0.092 Uiso 1 1 calc R U . . .
H11J H 0.2541 0.3736 0.0547 0.092 Uiso 1 1 calc R U . . .
C121 C 0.15117(9) 0.77565(12) -0.02031(12) 0.0356(7) Uani 1 1 d . . . . .
C122 C 0.17511(12) 0.80306(12) -0.03573(15) 0.0612(11) Uani 1 1 d D . . . .
C123 C 0.1922(4) 0.7628(4) -0.0541(5) 0.0772(13) Uiso 0.4 1 d D . P B 1
H12A H 0.2076 0.7799 -0.0641 0.116 Uiso 0.4 1 calc R U P B 1
H12B H 0.2097 0.7394 -0.0236 0.116 Uiso 0.4 1 calc R U P B 1
H12C H 0.1699 0.7441 -0.0862 0.116 Uiso 0.4 1 calc R U P B 1
C124 C 0.1415(3) 0.8274(5) -0.0927(3) 0.0772(13) Uiso 0.4 1 d D . P B 1
H12D H 0.1538 0.8462 -0.1065 0.116 Uiso 0.4 1 calc R U P B 1
H12E H 0.1241 0.8008 -0.1192 0.116 Uiso 0.4 1 calc R U P B 1
H12F H 0.1255 0.8505 -0.0881 0.116 Uiso 0.4 1 calc R U P B 1
C125 C 0.2005(4) 0.8469(4) 0.0048(5) 0.0772(13) Uiso 0.4 1 d D . P B 1
H12G H 0.2153 0.8635 -0.0063 0.116 Uiso 0.4 1 calc R U P B 1
H12H H 0.1827 0.8715 0.0040 0.116 Uiso 0.4 1 calc R U P B 1
H12I H 0.2195 0.8335 0.0424 0.116 Uiso 0.4 1 calc R U P B 1
C223 C 0.1526(4) 0.8037(5) -0.0989(3) 0.0772(13) Uiso 0.4 1 d D . P B 2
H22A H 0.1689 0.8215 -0.1071 0.116 Uiso 0.4 1 calc R U P B 2
H22B H 0.1479 0.7689 -0.1126 0.116 Uiso 0.4 1 calc R U P B 2
H22C H 0.1269 0.8210 -0.1171 0.116 Uiso 0.4 1 calc R U P B 2
C224 C 0.1814(4) 0.8591(3) -0.0157(6) 0.0772(13) Uiso 0.4 1 d D . P B 2
H22D H 0.1967 0.8773 -0.0252 0.116 Uiso 0.4 1 calc R U P B 2
H22E H 0.1552 0.8754 -0.0338 0.116 Uiso 0.4 1 calc R U P B 2
H22F H 0.1962 0.8598 0.0245 0.116 Uiso 0.4 1 calc R U P B 2
C225 C 0.2181(2) 0.7797(5) 0.0014(5) 0.0772(13) Uiso 0.4 1 d D . P B 2
H22G H 0.2348 0.7960 -0.0068 0.116 Uiso 0.4 1 calc R U P B 2
H22H H 0.2301 0.7849 0.0405 0.116 Uiso 0.4 1 calc R U P B 2
H22I H 0.2164 0.7434 -0.0060 0.116 Uiso 0.4 1 calc R U P B 2
C323 C 0.1735(6) 0.7808(6) -0.0818(6) 0.0772(13) Uiso 0.3 1 d D . P B 3
H32B H 0.1455 0.7747 -0.1137 0.116 Uiso 0.3 1 calc R U P B 3
H32C H 0.1857 0.8042 -0.0925 0.116 Uiso 0.3 1 calc R U P B 3
H32D H 0.1883 0.7488 -0.0697 0.116 Uiso 0.3 1 calc R U P B 3
C324 C 0.1601(5) 0.8565(4) -0.0499(8) 0.0772(13) Uiso 0.3 1 d D . P B 3
H32E H 0.1612 0.8712 -0.0196 0.116 Uiso 0.3 1 calc R U P B 3
H32F H 0.1771 0.8764 -0.0554 0.116 Uiso 0.3 1 calc R U P B 3
H32G H 0.1324 0.8569 -0.0839 0.116 Uiso 0.3 1 calc R U P B 3
C325 C 0.2162(3) 0.8145(7) 0.0160(5) 0.0772(13) Uiso 0.3 1 d D . P B 3
H32H H 0.2141 0.8289 0.0436 0.116 Uiso 0.3 1 calc R U P B 3
H32I H 0.2320 0.7833 0.0305 0.116 Uiso 0.3 1 calc R U P B 3
H32J H 0.2294 0.8387 0.0077 0.116 Uiso 0.3 1 calc R U P B 3
C131 C 0.19899(8) 0.62436(10) 0.07975(12) 0.0277(6) Uani 1 1 d . . . . .
C132 C 0.24277(8) 0.61072(11) 0.10762(12) 0.0333(7) Uani 1 1 d . . . . .
C133 C 0.26373(10) 0.66223(14) 0.12001(16) 0.0536(9) Uani 1 1 d . . . . .
H13B H 0.2611 0.6816 0.1450 0.080 Uiso 1 1 calc R U . . .
H13C H 0.2512 0.6809 0.0854 0.080 Uiso 1 1 calc R U . . .
H13D H 0.2922 0.6569 0.1376 0.080 Uiso 1 1 calc R U . . .
C134 C 0.24622(11) 0.58059(16) 0.06826(14) 0.0577(10) Uani 1 1 d . . . . .
H13E H 0.2331 0.5478 0.0609 0.087 Uiso 1 1 calc R U . . .
H13F H 0.2746 0.5754 0.0851 0.087 Uiso 1 1 calc R U . . .
H13G H 0.2332 0.5991 0.0334 0.087 Uiso 1 1 calc R U . . .
C135 C 0.26209(9) 0.58242(13) 0.16206(13) 0.0426(8) Uani 1 1 d . . . . .
H13H H 0.2601 0.6028 0.1870 0.064 Uiso 1 1 calc R U . . .
H13I H 0.2904 0.5760 0.1793 0.064 Uiso 1 1 calc R U . . .
H13J H 0.2482 0.5502 0.1548 0.064 Uiso 1 1 calc R U . . .
C141 C 0.18994(8) 0.76475(10) 0.15615(12) 0.0278(6) Uani 1 1 d . . . . .
C142 C 0.22905(8) 0.79404(11) 0.19711(12) 0.0320(6) Uani 1 1 d . . . . .
C143 C 0.24409(10) 0.81121(14) 0.16449(15) 0.0505(9) Uani 1 1 d . . . . .
H14B H 0.2248 0.8350 0.1355 0.076 Uiso 1 1 calc R U . . .
H14C H 0.2468 0.7818 0.1475 0.076 Uiso 1 1 calc R U . . .
H14D H 0.2702 0.8278 0.1897 0.076 Uiso 1 1 calc R U . . .
C144 C 0.25995(9) 0.75990(12) 0.24467(14) 0.0446(8) Uani 1 1 d . . . . .
H14E H 0.2503 0.7495 0.2655 0.067 Uiso 1 1 calc R U . . .
H14F H 0.2854 0.7782 0.2693 0.067 Uiso 1 1 calc R U . . .
H14G H 0.2642 0.7299 0.2300 0.067 Uiso 1 1 calc R U . . .
C145 C 0.21999(10) 0.83926(12) 0.21822(14) 0.0449(8) Uani 1 1 d . . . . .
H14H H 0.2097 0.8277 0.2379 0.067 Uiso 1 1 calc R U . . .
H14I H 0.1998 0.8605 0.1869 0.067 Uiso 1 1 calc R U . . .
H14J H 0.2446 0.8588 0.2436 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl -0.07441(3) -0.04938(3) -0.12121(4) 0.0474(2) Uani 1 1 d . . . . .
O21 O -0.07879(8) -0.10258(8) -0.12011(12) 0.0694(8) Uani 1 1 d . . . . .
O22 O -0.05739(11) -0.02906(10) -0.06732(13) 0.0814(9) Uani 1 1 d . . . . .
O23 O -0.11012(10) -0.02566(13) -0.16145(17) 0.1249(16) Uani 1 1 d . . . . .
O24 O -0.0466(1) -0.03876(10) -0.13154(13) 0.0775(9) Uani 1 1 d . . . . .
Cl2 Cl 0.06036(2) 0.47360(3) 0.20394(3) 0.04172(18) Uani 1 1 d . . . . .
O25 O 0.09641(7) 0.47956(11) 0.25864(9) 0.0602(7) Uani 1 1 d . . . . .
O26 O 0.04812(8) 0.42095(9) 0.19608(11) 0.0587(7) Uani 1 1 d . . . . .
O27 O 0.06653(8) 0.48582(10) 0.16391(10) 0.0636(7) Uani 1 1 d . . . . .
O28 O 0.02942(8) 0.50269(10) 0.19657(11) 0.0693(8) Uani 1 1 d . . . . .
Cl3 Cl 0.03593(2) 0.57012(3) 0.06670(3) 0.0477(2) Uani 1 1 d . . . . .
Cl4 Cl -0.02445(2) 0.58605(3) -0.05198(3) 0.0472(2) Uani 1 1 d . . . . .
C151 C 0.00987(10) 0.61486(12) 0.01313(13) 0.0423(8) Uani 1 1 d . . . . .
H15A H 0.0294 0.6351 0.0125 0.051 Uiso 1 1 calc R U . . .
H15B H -0.0048 0.6381 0.0205 0.051 Uiso 1 1 calc R U . . .
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'
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
O1 Mn1 O9 95.07(8) . .
O1 Mn1 N2 91.68(8) . .
O9 Mn1 N2 171.53(9) . .
O1 Mn1 N1 170.62(9) . .
O9 Mn1 N1 94.30(9) . .
N2 Mn1 N1 78.98(9) . .
O1 Mn1 O4 89.02(7) . .
O9 Mn1 O4 95.05(8) . .
N2 Mn1 O4 90.17(8) . .
N1 Mn1 O4 90.14(8) . .
O1 Mn1 O11 87.43(7) . .
O9 Mn1 O11 89.78(8) . .
N2 Mn1 O11 85.42(8) . .
N1 Mn1 O11 92.63(9) . .
O4 Mn1 O11 174.25(7) . .
O1 Mn1 Mn3 31.32(5) . .
O9 Mn1 Mn3 120.95(6) . .
N2 Mn1 Mn3 64.02(6) . .
N1 Mn1 Mn3 140.46(7) . .
O4 Mn1 Mn3 102.85(5) . .
O11 Mn1 Mn3 71.89(5) . .
O1 Mn1 Mn2 31.51(5) . .
O9 Mn1 Mn2 81.40(6) . .
N2 Mn1 Mn2 106.97(6) . .
N1 Mn1 Mn2 151.38(7) . .
O4 Mn1 Mn2 62.32(5) . .
O11 Mn1 Mn2 115.52(5) . .
Mn3 Mn1 Mn2 60.088(13) . .
O1 Mn2 O14 95.59(8) . .
O1 Mn2 N4 91.45(8) . .
O14 Mn2 N4 172.79(9) . .
O1 Mn2 N3 169.90(8) . .
O14 Mn2 N3 94.05(8) . .
N4 Mn2 N3 79.00(9) . .
O1 Mn2 O5 87.67(7) . .
O14 Mn2 O5 94.60(7) . .
N4 Mn2 O5 87.19(8) . .
N3 Mn2 O5 88.58(8) . .
O1 Mn2 O10 87.22(7) . .
O14 Mn2 O10 92.20(8) . .
N4 Mn2 O10 86.62(8) . .
N3 Mn2 O10 95.41(8) . .
O5 Mn2 O10 171.86(7) . .
O1 Mn2 Mn1 31.45(5) . .
O14 Mn2 Mn1 122.56(6) . .
N4 Mn2 Mn1 63.77(6) . .
N3 Mn2 Mn1 140.94(6) . .
O5 Mn2 Mn1 100.40(5) . .
O10 Mn2 Mn1 72.08(5) . .
O1 Mn2 Mn3 31.22(5) . .
O14 Mn2 Mn3 80.46(6) . .
N4 Mn2 Mn3 106.49(6) . .
N3 Mn2 Mn3 149.33(6) . .
O5 Mn2 Mn3 62.10(5) . .
O10 Mn2 Mn3 114.84(5) . .
Mn1 Mn2 Mn3 59.933(12) . .
O1 Mn3 O12 95.89(8) . .
O1 Mn3 N5 169.75(8) . .
O12 Mn3 N5 93.94(9) . .
O1 Mn3 N6 91.20(8) . .
O12 Mn3 N6 172.64(9) . .
N5 Mn3 N6 79.09(9) . .
O1 Mn3 O13 89.06(7) . .
O12 Mn3 O13 91.84(8) . .
N5 Mn3 O13 93.52(8) . .
N6 Mn3 O13 86.27(8) . .
O1 Mn3 O3 88.66(7) . .
O12 Mn3 O3 95.35(8) . .
N5 Mn3 O3 87.56(8) . .
N6 Mn3 O3 86.79(8) . .
O13 Mn3 O3 172.64(7) . .
O1 Mn3 Mn1 31.39(5) . .
O12 Mn3 Mn1 81.81(6) . .
N5 Mn3 Mn1 148.87(7) . .
N6 Mn3 Mn1 105.38(6) . .
O13 Mn3 Mn1 117.35(5) . .
O3 Mn3 Mn1 62.38(5) . .
O1 Mn3 Mn2 31.35(5) . .
O12 Mn3 Mn2 122.02(6) . .
N5 Mn3 Mn2 141.09(7) . .
N6 Mn3 Mn2 64.14(6) . .
O13 Mn3 Mn2 72.72(5) . .
O3 Mn3 Mn2 101.99(5) . .
Mn1 Mn3 Mn2 59.979(12) . .
O2 Mn4 O15 96.49(8) . .
O2 Mn4 N8 91.38(8) . .
O15 Mn4 N8 172.13(9) . .
O2 Mn4 N7 170.09(8) . .
O15 Mn4 N7 92.75(9) . .
N8 Mn4 N7 79.40(9) . .
O2 Mn4 O17 87.97(7) . .
O15 Mn4 O17 93.29(8) . .
N8 Mn4 O17 86.84(8) . .
N7 Mn4 O17 95.09(8) . .
O2 Mn4 O7 87.47(7) . .
O15 Mn4 O7 94.02(8) . .
N8 Mn4 O7 86.44(8) . .
N7 Mn4 O7 88.32(8) . .
O17 Mn4 O7 171.78(7) . .
O2 Mn4 Mn6 31.41(5) . .
O15 Mn4 Mn6 123.44(6) . .
N8 Mn4 Mn6 64.06(6) . .
N7 Mn4 Mn6 141.53(6) . .
O17 Mn4 Mn6 72.30(5) . .
O7 Mn4 Mn6 100.44(5) . .
O2 Mn4 Mn5 31.32(5) . .
O15 Mn4 Mn5 80.69(6) . .
N8 Mn4 Mn5 106.35(6) . .
N7 Mn4 Mn5 148.77(7) . .
O17 Mn4 Mn5 115.65(5) . .
O7 Mn4 Mn5 62.01(5) . .
Mn6 Mn4 Mn5 60.144(13) . .
O2 Mn5 O19 95.84(8) . .
O2 Mn5 N10 91.33(8) . .
O19 Mn5 N10 172.08(8) . .
O2 Mn5 N9 170.24(9) . .
O19 Mn5 N9 93.68(9) . .
N10 Mn5 N9 79.05(9) . .
O2 Mn5 O8 88.59(7) . .
O19 Mn5 O8 93.98(8) . .
N10 Mn5 O8 89.54(8) . .
N9 Mn5 O8 92.90(8) . .
O2 Mn5 O16 88.35(7) . .
O19 Mn5 O16 90.54(8) . .
N10 Mn5 O16 86.31(8) . .
N9 Mn5 O16 89.42(9) . .
O8 Mn5 O16 174.78(7) . .
O2 Mn5 Mn4 31.38(5) . .
O19 Mn5 Mn4 121.99(6) . .
N10 Mn5 Mn4 63.88(6) . .
N9 Mn5 Mn4 139.26(7) . .
O8 Mn5 Mn4 102.61(5) . .
O16 Mn5 Mn4 72.70(5) . .
O2 Mn5 Mn6 31.13(5) . .
O19 Mn5 Mn6 81.49(6) . .
N10 Mn5 Mn6 106.42(6) . .
N9 Mn5 Mn6 154.15(7) . .
O8 Mn5 Mn6 62.37(5) . .
O16 Mn5 Mn6 115.88(5) . .
Mn4 Mn5 Mn6 59.901(13) . .
O2 Mn6 O18 95.96(8) . .
O2 Mn6 N12 91.05(8) . .
O18 Mn6 N12 172.17(8) . .
O2 Mn6 N11 169.87(8) . .
O18 Mn6 N11 94.06(8) . .
N12 Mn6 N11 78.85(9) . .
O2 Mn6 O6 88.35(7) . .
O18 Mn6 O6 93.92(7) . .
N12 Mn6 O6 89.73(8) . .
N11 Mn6 O6 92.43(8) . .
O2 Mn6 O20 85.95(7) . .
O18 Mn6 O20 89.14(7) . .
N12 Mn6 O20 87.90(8) . .
N11 Mn6 O20 92.75(8) . .
O6 Mn6 O20 173.78(7) . .
O2 Mn6 Mn4 31.45(5) . .
O18 Mn6 Mn4 81.09(5) . .
N12 Mn6 Mn4 106.74(6) . .
N11 Mn6 Mn4 153.40(6) . .
O6 Mn6 Mn4 62.09(5) . .
O20 Mn6 Mn4 113.18(5) . .
O2 Mn6 Mn5 31.10(5) . .
O18 Mn6 Mn5 122.12(5) . .
N12 Mn6 Mn5 63.61(6) . .
N11 Mn6 Mn5 139.35(6) . .
O6 Mn6 Mn5 101.97(5) . .
O20 Mn6 Mn5 71.83(5) . .
Mn4 Mn6 Mn5 59.955(12) . .
Mn3 O1 Mn1 117.29(9) . .
Mn3 O1 Mn2 117.43(9) . .
Mn1 O1 Mn2 117.04(9) . .
Mn5 O2 Mn6 117.77(9) . .
Mn5 O2 Mn4 117.30(9) . .
Mn6 O2 Mn4 117.14(9) . .
N2 O3 Mn3 110.99(14) . .
N4 O4 Mn1 112.31(14) . .
N6 O5 Mn2 111.89(14) . .
N8 O6 Mn6 112.46(14) . .
N10 O7 Mn4 110.42(14) . .
N12 O8 Mn5 111.62(14) . .
C91 O9 Mn1 129.67(18) . .
C91 O10 Mn2 128.96(18) . .
C101 O11 Mn1 130.08(19) . .
C101 O12 Mn3 128.71(18) . .
C111 O13 Mn3 130.47(18) . .
C111 O14 Mn2 130.26(19) . .
C121 O15 Mn4 130.38(19) . .
C121 O16 Mn5 130.34(18) . .
C131 O17 Mn4 129.90(17) . .
C131 O18 Mn6 129.15(17) . .
C141 O19 Mn5 128.45(17) . .
C141 O20 Mn6 130.01(18) . .
C1 N1 C5 119.9(3) . .
C1 N1 Mn1 126.0(2) . .
C5 N1 Mn1 114.13(19) . .
C6 N2 O3 120.9(2) . .
C6 N2 Mn1 117.97(19) . .
O3 N2 Mn1 121.10(16) . .
C11 N3 C15 119.4(2) . .
C11 N3 Mn2 126.35(19) . .
C15 N3 Mn2 114.13(17) . .
C16 N4 O4 121.5(2) . .
C16 N4 Mn2 117.67(18) . .
O4 N4 Mn2 120.78(15) . .
C21 N5 C25 119.0(2) . .
C21 N5 Mn3 126.9(2) . .
C25 N5 Mn3 113.98(18) . .
C26 N6 O5 122.0(2) . .
C26 N6 Mn3 117.40(18) . .
O5 N6 Mn3 120.56(15) . .
C41 N7 C37 119.6(2) . .
C41 N7 Mn4 126.9(2) . .
C37 N7 Mn4 113.11(17) . .
C36 N8 O6 122.5(2) . .
C36 N8 Mn4 116.99(17) . .
O6 N8 Mn4 120.50(15) . .
C51 N9 C55 120.2(3) . .
C51 N9 Mn5 125.5(2) . .
C55 N9 Mn5 114.21(19) . .
C56 N10 O7 121.0(2) . .
C56 N10 Mn5 117.77(19) . .
O7 N10 Mn5 121.19(16) . .
C71 N11 C75 120.6(2) . .
C71 N11 Mn6 125.53(19) . .
C75 N11 Mn6 113.84(17) . .
C76 N12 O8 120.9(2) . .
C76 N12 Mn6 117.85(18) . .
O8 N12 Mn6 121.28(15) . .
N1 C1 C2 121.5(3) . .
N1 C1 H1A 119.3 . .
C2 C1 H1A 119.3 . .
C1 C2 C3 118.9(3) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 119.0(3) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N1 C5 C4 120.9(3) . .
N1 C5 C6 115.4(3) . .
C4 C5 C6 123.7(3) . .
N2 C6 C5 113.4(3) . .
N2 C6 C7 123.6(3) . .
C5 C6 C7 122.9(2) . .
C6 C7 C78 113.6(2) . 5_565
C6 C7 H7A 108.9 . .
C78 C7 H7A 108.9 5_565 .
C6 C7 H7B 108.9 . .
C78 C7 H7B 108.9 5_565 .
H7A C7 H7B 107.7 . .
N3 C11 C12 123.2(3) . .
N3 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C11 C12 C13 117.9(3) . .
C12 C13 C14 119.9(3) . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 119.3(3) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
N3 C15 C14 120.2(2) . .
N3 C15 C16 114.7(2) . .
C14 C15 C16 125.1(2) . .
N4 C16 C15 114.1(2) . .
N4 C16 C17 121.4(2) . .
C15 C16 C17 124.4(2) . .
C16 C17 C58 111.2(2) . 5_565
C16 C17 H17A 109.4 . .
C58 C17 H17A 109.4 5_565 .
C16 C17 H17B 109.4 . .
C58 C17 H17B 109.4 5_565 .
H17A C17 H17B 108.0 . .
N5 C21 C22 123.3(3) . .
N5 C21 H21A 118.4 . .
C22 C21 H21A 118.4 . .
C21 C22 C23 117.6(3) . .
C24 C23 C22 119.7(3) . .
C24 C23 H23A 120.1 . .
C22 C23 H23A 120.1 . .
C23 C24 C25 120.0(3) . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
N5 C25 C24 120.3(3) . .
N5 C25 C26 115.6(2) . .
C24 C25 C26 124.1(3) . .
N6 C26 C25 113.5(2) . .
N6 C26 C27 124.4(2) . .
C25 C26 C27 122.1(2) . .
C26 C27 C28 113.6(2) . .
C26 C27 H27A 108.8 . .
C28 C27 H27A 108.8 . .
C26 C27 H27B 108.8 . .
C28 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
C29 C28 C27 111.6(2) . .
C29 C28 C35 111.3(2) . .
C27 C28 C35 109.0(2) . .
C29 C28 H28A 108.3 . .
C27 C28 H28A 108.3 . .
C35 C28 H28A 108.3 . .
C34 C29 C30 118.8(3) . .
C34 C29 C28 121.9(3) . .
C30 C29 C28 119.3(3) . .
C31 C30 C29 122.2(4) . .
C31 C30 H30A 118.9 . .
C29 C30 H30A 118.9 . .
C32 C31 C30 118.5(5) . .
C32 C31 H31A 120.7 . .
C30 C31 H31A 120.7 . .
C31 C32 C33 124.2(5) . .
C31 C32 H32A 117.9 . .
C33 C32 H32A 117.9 . .
C32 C33 C34 116.8(4) . .
C32 C33 H33A 121.6 . .
C34 C33 H33A 121.6 . .
C29 C34 C33 119.6(4) . .
C29 C34 H34A 120.2 . .
C33 C34 H34A 120.2 . .
C36 C35 C28 112.1(2) . .
C36 C35 H35A 109.2 . .
C28 C35 H35A 109.2 . .
C36 C35 H35B 109.2 . .
C28 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
N8 C36 C37 114.3(2) . .
N8 C36 C35 123.6(2) . .
C37 C36 C35 122.2(2) . .
N7 C37 C38 119.9(2) . .
N7 C37 C36 115.5(2) . .
C38 C37 C36 124.6(3) . .
C39 C38 C37 119.7(3) . .
C39 C38 H38A 120.2 . .
C37 C38 H38A 120.2 . .
C40 C39 C38 119.8(3) . .
C40 C39 H39A 120.1 . .
C38 C39 H39A 120.1 . .
C39 C40 C41 118.8(3) . .
C39 C40 H40A 120.6 . .
C41 C40 H40A 120.6 . .
N7 C41 C40 122.2(3) . .
N7 C41 H41A 118.9 . .
C40 C41 H41A 118.9 . .
N9 C51 C52 121.5(3) . .
N9 C51 H51A 119.3 . .
C52 C51 H51A 119.3 . .
C53 C52 C51 118.6(3) . .
C53 C52 H52A 120.7 . .
C51 C52 H52A 120.7 . .
C54 C53 C52 120.5(3) . .
C54 C53 H53A 119.7 . .
C52 C53 H53A 119.7 . .
C53 C54 C55 119.1(3) . .
C53 C54 H54A 120.5 . .
C55 C54 H54A 120.5 . .
N9 C55 C54 120.1(3) . .
N9 C55 C56 115.2(2) . .
C54 C55 C56 124.6(3) . .
N10 C56 C55 113.5(2) . .
N10 C56 C57 123.1(3) . .
C55 C56 C57 123.3(2) . .
C56 C57 C58 113.7(2) . .
C56 C57 H57A 108.8 . .
C58 C57 H57A 108.8 . .
C56 C57 H57B 108.8 . .
C58 C57 H57B 108.8 . .
H57A C57 H57B 107.7 . .
C59 C58 C57 111.4(2) . .
C59 C58 C17 110.3(2) . 5_565
C57 C58 C17 110.6(2) . 5_565
C59 C58 H58A 108.2 . .
C57 C58 H58A 108.2 . .
C17 C58 H58A 108.2 5_565 .
C60 C59 C64 118.6(3) . .
C60 C59 C58 119.6(2) . .
C64 C59 C58 121.8(2) . .
C59 C60 C61 121.3(3) . .
C59 C60 H60A 119.4 . .
C61 C60 H60A 119.4 . .
C62 C61 C60 119.1(3) . .
C62 C61 H61A 120.4 . .
C60 C61 H61A 120.4 . .
C63 C62 C61 120.2(3) . .
C63 C62 H62A 119.9 . .
C61 C62 H62A 119.9 . .
C62 C63 C64 120.1(3) . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
C63 C64 C59 120.7(3) . .
C63 C64 H64A 119.6 . .
C59 C64 H64A 119.6 . .
N11 C71 C72 121.3(3) . .
N11 C71 H71A 119.4 . .
C72 C71 H71A 119.4 . .
C73 C72 C71 118.9(3) . .
C73 C72 H72A 120.6 . .
C71 C72 H72A 120.6 . .
C72 C73 C74 119.9(3) . .
C72 C73 H73A 120.1 . .
C74 C73 H73A 120.1 . .
C73 C74 C75 119.6(3) . .
C73 C74 H74A 120.2 . .
C75 C74 H74A 120.2 . .
N11 C75 C74 119.7(3) . .
N11 C75 C76 114.9(2) . .
C74 C75 C76 125.4(3) . .
N12 C76 C75 113.9(2) . .
N12 C76 C77 121.4(2) . .
C75 C76 C77 124.4(2) . .
C76 C77 C78 110.7(2) . .
C76 C77 H77A 109.5 . .
C78 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 108.1 . .
C79 C78 C7 112.3(2) . 5_565
C79 C78 C77 110.1(2) . .
C7 C78 C77 110.1(2) 5_565 .
C79 C78 H78A 108.1 . .
C7 C78 H78A 108.1 5_565 .
C77 C78 H78A 108.1 . .
C80 C79 C84 117.8(3) . .
C80 C79 C78 122.6(2) . .
C84 C79 C78 119.5(3) . .
C79 C80 C81 121.8(3) . .
C79 C80 H80A 119.1 . .
C81 C80 H80A 119.1 . .
C82 C81 C80 120.1(3) . .
C82 C81 H81A 119.9 . .
C80 C81 H81A 119.9 . .
C81 C82 C83 118.8(3) . .
C81 C82 H82A 120.6 . .
C83 C82 H82A 120.6 . .
C82 C83 C84 121.0(3) . .
C82 C83 H83A 119.5 . .
C84 C83 H83A 119.5 . .
C83 C84 C79 120.4(3) . .
C83 C84 H84A 119.8 . .
C79 C84 H84A 119.8 . .
O10 C91 O9 125.1(3) . .
O10 C91 C92 118.3(3) . .
O9 C91 C92 116.6(2) . .
C93 C92 C91 106.4(3) . .
C93 C92 C94 109.6(3) . .
C91 C92 C94 108.8(2) . .
C93 C92 C95 110.8(3) . .
C91 C92 C95 111.1(3) . .
C94 C92 C95 110.1(3) . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C92 C95 H95A 109.5 . .
C92 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C92 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
O11 C101 O12 125.2(3) . .
O11 C101 C102 118.6(3) . .
O12 C101 C102 116.2(3) . .
C104 C102 C105 110.8(4) . .
C104 C102 C103 111.4(4) . .
C105 C102 C103 107.0(4) . .
C205 C102 C203 110.5(6) . .
C205 C102 C204 109.9(6) . .
C203 C102 C204 111.4(6) . .
C104 C102 C101 114.0(4) . .
C205 C102 C101 113.1(5) . .
C105 C102 C101 108.8(4) . .
C103 C102 C101 104.6(3) . .
C203 C102 C101 104.6(4) . .
C204 C102 C101 107.2(5) . .
C102 C103 H10A 109.5 . .
C102 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C102 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
C102 C104 H10D 109.5 . .
C102 C104 H10E 109.5 . .
H10D C104 H10E 109.5 . .
C102 C104 H10F 109.5 . .
H10D C104 H10F 109.5 . .
H10E C104 H10F 109.5 . .
C102 C105 H10G 109.5 . .
C102 C105 H10H 109.5 . .
H10G C105 H10H 109.5 . .
C102 C105 H10I 109.5 . .
H10G C105 H10I 109.5 . .
H10H C105 H10I 109.5 . .
C102 C203 H20A 109.5 . .
C102 C203 H20B 109.5 . .
H20A C203 H20B 109.5 . .
C102 C203 H20C 109.5 . .
H20A C203 H20C 109.5 . .
H20B C203 H20C 109.5 . .
C102 C204 H20D 109.5 . .
C102 C204 H20E 109.5 . .
H20D C204 H20E 109.5 . .
C102 C204 H20F 109.5 . .
H20D C204 H20F 109.5 . .
H20E C204 H20F 109.5 . .
C102 C205 H20G 109.5 . .
C102 C205 H20H 109.5 . .
H20G C205 H20H 109.5 . .
C102 C205 H20I 109.5 . .
H20G C205 H20I 109.5 . .
H20H C205 H20I 109.5 . .
O13 C111 O14 125.3(3) . .
O13 C111 C112 118.8(3) . .
O14 C111 C112 115.8(3) . .
C114 C112 C113 110.3(3) . .
C114 C112 C111 112.4(3) . .
C113 C112 C111 105.5(3) . .
C114 C112 C115 110.3(3) . .
C113 C112 C115 109.2(3) . .
C111 C112 C115 108.9(3) . .
C112 C113 H11B 109.5 . .
C112 C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
C112 C113 H11D 109.5 . .
H11B C113 H11D 109.5 . .
H11C C113 H11D 109.5 . .
C112 C114 H11E 109.5 . .
C112 C114 H11F 109.5 . .
H11E C114 H11F 109.5 . .
C112 C114 H11G 109.5 . .
H11E C114 H11G 109.5 . .
H11F C114 H11G 109.5 . .
C112 C115 H11H 109.5 . .
C112 C115 H11I 109.5 . .
H11H C115 H11I 109.5 . .
C112 C115 H11J 109.5 . .
H11H C115 H11J 109.5 . .
H11I C115 H11J 109.5 . .
O16 C121 O15 125.5(3) . .
O16 C121 C122 119.7(3) . .
O15 C121 C122 114.8(3) . .
C323 C122 C325 115.6(10) . .
C323 C122 C324 109.5(10) . .
C325 C122 C324 97.1(9) . .
C323 C122 C121 116.4(7) . .
C325 C122 C121 109.0(7) . .
C324 C122 C121 107.2(7) . .
C121 C122 C223 111.9(5) . .
C121 C122 C125 111.8(5) . .
C121 C122 C124 102.7(5) . .
C125 C122 C124 107.0(7) . .
C121 C122 C225 106.1(5) . .
C223 C122 C225 117.7(7) . .
C121 C122 C224 108.3(5) . .
C223 C122 C224 107.8(7) . .
C225 C122 C224 104.5(7) . .
C121 C122 C123 108.7(5) . .
C125 C122 C123 123.5(7) . .
C124 C122 C123 100.6(7) . .
C122 C123 H12A 109.5 . .
C122 C123 H12B 109.5 . .
H12A C123 H12B 109.5 . .
C122 C123 H12C 109.5 . .
H12A C123 H12C 109.5 . .
H12B C123 H12C 109.5 . .
C122 C124 H12D 109.5 . .
C122 C124 H12E 109.5 . .
H12D C124 H12E 109.5 . .
C122 C124 H12F 109.5 . .
H12D C124 H12F 109.5 . .
H12E C124 H12F 109.5 . .
C122 C125 H12G 109.5 . .
C122 C125 H12H 109.5 . .
H12G C125 H12H 109.5 . .
C122 C125 H12I 109.5 . .
H12G C125 H12I 109.5 . .
H12H C125 H12I 109.5 . .
C122 C223 H22A 109.5 . .
C122 C223 H22B 109.5 . .
H22A C223 H22B 109.5 . .
C122 C223 H22C 109.5 . .
H22A C223 H22C 109.5 . .
H22B C223 H22C 109.5 . .
C122 C224 H22D 109.5 . .
C122 C224 H22E 109.5 . .
H22D C224 H22E 109.5 . .
C122 C224 H22F 109.5 . .
H22D C224 H22F 109.5 . .
H22E C224 H22F 109.5 . .
C122 C225 H22G 109.5 . .
C122 C225 H22H 109.5 . .
H22G C225 H22H 109.5 . .
C122 C225 H22I 109.5 . .
H22G C225 H22I 109.5 . .
H22H C225 H22I 109.5 . .
C122 C323 H32B 109.5 . .
C122 C323 H32C 109.5 . .
H32B C323 H32C 109.5 . .
C122 C323 H32D 109.5 . .
H32B C323 H32D 109.5 . .
H32C C323 H32D 109.5 . .
C122 C324 H32E 109.5 . .
C122 C324 H32F 109.5 . .
H32E C324 H32F 109.5 . .
C122 C324 H32G 109.5 . .
H32E C324 H32G 109.5 . .
H32F C324 H32G 109.5 . .
C122 C325 H32H 109.5 . .
C122 C325 H32I 109.5 . .
H32H C325 H32I 109.5 . .
C122 C325 H32J 109.5 . .
H32H C325 H32J 109.5 . .
H32I C325 H32J 109.5 . .
O17 C131 O18 125.3(2) . .
O17 C131 C132 119.4(2) . .
O18 C131 C132 115.2(2) . .
C134 C132 C135 110.9(3) . .
C134 C132 C131 110.5(2) . .
C135 C132 C131 112.4(2) . .
C134 C132 C133 110.0(3) . .
C135 C132 C133 108.9(3) . .
C131 C132 C133 104.0(2) . .
C132 C133 H13B 109.5 . .
C132 C133 H13C 109.5 . .
H13B C133 H13C 109.5 . .
C132 C133 H13D 109.5 . .
H13B C133 H13D 109.5 . .
H13C C133 H13D 109.5 . .
C132 C134 H13E 109.5 . .
C132 C134 H13F 109.5 . .
H13E C134 H13F 109.5 . .
C132 C134 H13G 109.5 . .
H13E C134 H13G 109.5 . .
H13F C134 H13G 109.5 . .
C132 C135 H13H 109.5 . .
C132 C135 H13I 109.5 . .
H13H C135 H13I 109.5 . .
C132 C135 H13J 109.5 . .
H13H C135 H13J 109.5 . .
H13I C135 H13J 109.5 . .
O20 C141 O19 125.0(3) . .
O20 C141 C142 120.4(2) . .
O19 C141 C142 114.6(2) . .
C145 C142 C144 110.8(3) . .
C145 C142 C141 108.8(2) . .
C144 C142 C141 110.0(2) . .
C145 C142 C143 110.6(3) . .
C144 C142 C143 110.1(3) . .
C141 C142 C143 106.4(2) . .
C142 C143 H14B 109.5 . .
C142 C143 H14C 109.5 . .
H14B C143 H14C 109.5 . .
C142 C143 H14D 109.5 . .
H14B C143 H14D 109.5 . .
H14C C143 H14D 109.5 . .
C142 C144 H14E 109.5 . .
C142 C144 H14F 109.5 . .
H14E C144 H14F 109.5 . .
C142 C144 H14G 109.5 . .
H14E C144 H14G 109.5 . .
H14F C144 H14G 109.5 . .
C142 C145 H14H 109.5 . .
C142 C145 H14I 109.5 . .
H14H C145 H14I 109.5 . .
C142 C145 H14J 109.5 . .
H14H C145 H14J 109.5 . .
H14I C145 H14J 109.5 . .
O23 Cl1 O24 108.1(2) . .
O23 Cl1 O21 112.7(2) . .
O24 Cl1 O21 109.79(18) . .
O23 Cl1 O22 110.9(2) . .
O24 Cl1 O22 106.21(19) . .
O21 Cl1 O22 108.93(17) . .
O28 Cl2 O25 110.23(16) . .
O28 Cl2 O27 111.88(18) . .
O25 Cl2 O27 110.92(16) . .
O28 Cl2 O26 107.36(16) . .
O25 Cl2 O26 108.44(16) . .
O27 Cl2 O26 107.85(15) . .
Cl3 C151 Cl4 111.83(17) . .
Cl3 C151 H15A 109.3 . .
Cl4 C151 H15A 109.3 . .
Cl3 C151 H15B 109.3 . .
Cl4 C151 H15B 109.3 . .
H15A C151 H15B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8739(17) .
Mn1 O9 1.9183(19) .
Mn1 N2 2.010(2) .
Mn1 N1 2.025(2) .
Mn1 O4 2.1680(18) .
Mn1 O11 2.2043(19) .
Mn1 Mn3 3.1973(6) .
Mn1 Mn2 3.1987(6) .
Mn2 O1 1.8769(17) .
Mn2 O14 1.9335(18) .
Mn2 N4 2.013(2) .
Mn2 N3 2.024(2) .
Mn2 O5 2.1980(18) .
Mn2 O10 2.2099(19) .
Mn2 Mn3 3.2022(6) .
Mn3 O1 1.8702(17) .
Mn3 O12 1.9302(19) .
Mn3 N5 2.020(2) .
Mn3 N6 2.022(2) .
Mn3 O13 2.1743(19) .
Mn3 O3 2.1929(18) .
Mn4 O2 1.8744(18) .
Mn4 O15 1.9263(18) .
Mn4 N8 2.011(2) .
Mn4 N7 2.026(2) .
Mn4 O17 2.1864(19) .
Mn4 O7 2.2066(19) .
Mn4 Mn6 3.1969(6) .
Mn4 Mn5 3.1987(6) .
Mn5 O2 1.8711(17) .
Mn5 O19 1.9346(19) .
Mn5 N10 2.007(2) .
Mn5 N9 2.024(2) .
Mn5 O8 2.1733(18) .
Mn5 O16 2.190(2) .
Mn5 Mn6 3.2048(6) .
Mn6 O2 1.8722(17) .
Mn6 O18 1.9266(18) .
Mn6 N12 2.009(2) .
Mn6 N11 2.031(2) .
Mn6 O6 2.1762(18) .
Mn6 O20 2.2185(18) .
O3 N2 1.322(3) .
O4 N4 1.314(3) .
O5 N6 1.310(3) .
O6 N8 1.312(3) .
O7 N10 1.311(3) .
O8 N12 1.321(3) .
O9 C91 1.279(3) .
O10 C91 1.248(3) .
O11 C101 1.240(3) .
O12 C101 1.288(3) .
O13 C111 1.236(3) .
O14 C111 1.288(3) .
O15 C121 1.294(4) .
O16 C121 1.231(4) .
O17 C131 1.237(3) .
O18 C131 1.285(3) .
O19 C141 1.287(3) .
O20 C141 1.235(3) .
N1 C1 1.335(4) .
N1 C5 1.362(4) .
N2 C6 1.307(3) .
N3 C11 1.339(3) .
N3 C15 1.374(3) .
N4 C16 1.305(3) .
N5 C21 1.340(4) .
N5 C25 1.364(4) .
N6 C26 1.308(3) .
N7 C41 1.340(4) .
N7 C37 1.368(3) .
N8 C36 1.308(3) .
N9 C51 1.334(4) .
N9 C55 1.359(4) .
N10 C56 1.307(3) .
N11 C71 1.337(4) .
N11 C75 1.362(3) .
N12 C76 1.298(3) .
C1 C2 1.368(5) .
C1 H1A 0.9500 .
C2 C3 1.391(5) .
C2 H2A 0.9500 .
C3 C4 1.368(5) .
C3 H3A 0.9500 .
C4 C5 1.378(4) .
C4 H4A 0.9500 .
C5 C6 1.463(4) .
C6 C7 1.489(4) .
C7 C78 1.541(4) 5_565
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C11 C12 1.378(4) .
C11 H11A 0.9500 .
C12 C13 1.390(4) .
C13 C14 1.395(4) .
C13 H13A 0.9500 .
C14 C15 1.389(4) .
C14 H14A 0.9500 .
C15 C16 1.460(4) .
C16 C17 1.497(4) .
C17 C58 1.557(4) 5_565
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C21 C22 1.378(5) .
C21 H21A 0.9500 .
C22 C23 1.389(5) .
C23 C24 1.379(4) .
C23 H23A 0.9500 .
C24 C25 1.381(4) .
C24 H24A 0.9500 .
C25 C26 1.462(4) .
C26 C27 1.492(4) .
C27 C28 1.541(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.529(4) .
C28 C35 1.546(4) .
C28 H28A 1.0000 .
C29 C34 1.352(5) .
C29 C30 1.415(5) .
C30 C31 1.370(5) .
C30 H30A 0.9500 .
C31 C32 1.318(7) .
C31 H31A 0.9500 .
C32 C33 1.390(7) .
C32 H32A 0.9500 .
C33 C34 1.459(6) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.502(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.449(4) .
C37 C38 1.392(4) .
C38 C39 1.383(4) .
C38 H38A 0.9500 .
C39 C40 1.369(4) .
C39 H39A 0.9500 .
C40 C41 1.383(4) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C51 C52 1.377(5) .
C51 H51A 0.9500 .
C52 C53 1.371(6) .
C52 H52A 0.9500 .
C53 C54 1.367(5) .
C53 H53A 0.9500 .
C54 C55 1.384(4) .
C54 H54A 0.9500 .
C55 C56 1.465(4) .
C56 C57 1.499(4) .
C57 C58 1.549(4) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.521(4) .
C58 C17 1.557(4) 5_565
C58 H58A 1.0000 .
C59 C60 1.377(4) .
C59 C64 1.388(4) .
C60 C61 1.393(4) .
C60 H60A 0.9500 .
C61 C62 1.388(4) .
C61 H61A 0.9500 .
C62 C63 1.371(5) .
C62 H62A 0.9500 .
C63 C64 1.388(4) .
C63 H63A 0.9500 .
C64 H64A 0.9500 .
C71 C72 1.386(4) .
C71 H71A 0.9500 .
C72 C73 1.374(5) .
C72 H72A 0.9500 .
C73 C74 1.379(4) .
C73 H73A 0.9500 .
C74 C75 1.387(4) .
C74 H74A 0.9500 .
C75 C76 1.465(4) .
C76 C77 1.502(4) .
C77 C78 1.559(4) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.520(4) .
C78 C7 1.541(4) 5_565
C78 H78A 1.0000 .
C79 C80 1.371(4) .
C79 C84 1.389(4) .
C80 C81 1.384(4) .
C80 H80A 0.9500 .
C81 C82 1.368(5) .
C81 H81A 0.9500 .
C82 C83 1.378(5) .
C82 H82A 0.9500 .
C83 C84 1.379(5) .
C83 H83A 0.9500 .
C84 H84A 0.9500 .
C91 C92 1.531(4) .
C92 C93 1.525(5) .
C92 C94 1.531(4) .
C92 C95 1.534(4) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C101 C102 1.543(4) .
C102 C104 1.522(4) .
C102 C205 1.523(4) .
C102 C105 1.534(4) .
C102 C103 1.536(4) .
C102 C203 1.537(4) .
C102 C204 1.540(4) .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
C105 H10G 0.9800 .
C105 H10H 0.9800 .
C105 H10I 0.9800 .
C203 H20A 0.9800 .
C203 H20B 0.9800 .
C203 H20C 0.9800 .
C204 H20D 0.9800 .
C204 H20E 0.9800 .
C204 H20F 0.9800 .
C205 H20G 0.9800 .
C205 H20H 0.9800 .
C205 H20I 0.9800 .
C111 C112 1.531(4) .
C112 C114 1.512(5) .
C112 C113 1.527(5) .
C112 C115 1.532(5) .
C113 H11B 0.9800 .
C113 H11C 0.9800 .
C113 H11D 0.9800 .
C114 H11E 0.9800 .
C114 H11F 0.9800 .
C114 H11G 0.9800 .
C115 H11H 0.9800 .
C115 H11I 0.9800 .
C115 H11J 0.9800 .
C121 C122 1.532(4) .
C122 C323 1.490(9) .
C122 C325 1.495(9) .
C122 C324 1.503(9) .
C122 C223 1.544(5) .
C122 C125 1.552(5) .
C122 C124 1.559(5) .
C122 C225 1.561(5) .
C122 C224 1.567(5) .
C122 C123 1.569(5) .
C123 H12A 0.9800 .
C123 H12B 0.9800 .
C123 H12C 0.9800 .
C124 H12D 0.9800 .
C124 H12E 0.9800 .
C124 H12F 0.9800 .
C125 H12G 0.9800 .
C125 H12H 0.9800 .
C125 H12I 0.9800 .
C223 H22A 0.9800 .
C223 H22B 0.9800 .
C223 H22C 0.9800 .
C224 H22D 0.9800 .
C224 H22E 0.9800 .
C224 H22F 0.9800 .
C225 H22G 0.9800 .
C225 H22H 0.9800 .
C225 H22I 0.9800 .
C323 H32B 0.9800 .
C323 H32C 0.9800 .
C323 H32D 0.9800 .
C324 H32E 0.9800 .
C324 H32F 0.9800 .
C324 H32G 0.9800 .
C325 H32H 0.9800 .
C325 H32I 0.9800 .
C325 H32J 0.9800 .
C131 C132 1.528(4) .
C132 C134 1.522(4) .
C132 C135 1.527(4) .
C132 C133 1.542(4) .
C133 H13B 0.9800 .
C133 H13C 0.9800 .
C133 H13D 0.9800 .
C134 H13E 0.9800 .
C134 H13F 0.9800 .
C134 H13G 0.9800 .
C135 H13H 0.9800 .
C135 H13I 0.9800 .
C135 H13J 0.9800 .
C141 C142 1.536(4) .
C142 C145 1.516(4) .
C142 C144 1.520(4) .
C142 C143 1.540(4) .
C143 H14B 0.9800 .
C143 H14C 0.9800 .
C143 H14D 0.9800 .
C144 H14E 0.9800 .
C144 H14F 0.9800 .
C144 H14G 0.9800 .
C145 H14H 0.9800 .
C145 H14I 0.9800 .
C145 H14J 0.9800 .
Cl1 O23 1.381(3) .
Cl1 O24 1.415(3) .
Cl1 O21 1.425(2) .
Cl1 O22 1.438(3) .
Cl2 O28 1.409(3) .
Cl2 O25 1.420(2) .
Cl2 O27 1.434(2) .
Cl2 O26 1.456(3) .
Cl3 C151 1.758(3) .
Cl4 C151 1.763(3) .
C151 H15A 0.9900 .
C151 H15B 0.9900 .
