#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031728.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_7031728
loop_
_publ_author_name
'Benniston, A. C.'
'Melnic, S.'
'Turta, C.'
'Arauzo, A. B.'
'Bartolomé, J'
'Bartolomé, E'
'Harrington, R. W.'
'Probert, M. R.'
_publ_section_title
;
 Preparation and properties of a calcium(ii)-based molecular chain
 decorated with manganese(ii) butterfly-like complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13349
_journal_page_last               13357
_journal_paper_doi               10.1039/c4dt01518e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C33 H28 Ca2 Cl12 Mn N4 O14'
_chemical_formula_sum            'C33 H28 Ca2 Cl12 Mn N4 O14'
_chemical_formula_weight         1265.09
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-05-19
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.128(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6682(3)
_cell_length_b                   16.9652(4)
_cell_length_c                   17.2318(4)
_cell_measurement_reflns_used    11476
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.5627
_cell_measurement_theta_min      2.8785
_cell_volume                     4869.44(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0419225000
_diffrn_orient_matrix_UB_12      -0.0021687000
_diffrn_orient_matrix_UB_13      -0.0084142000
_diffrn_orient_matrix_UB_21      -0.0003778000
_diffrn_orient_matrix_UB_22      0.0405309000
_diffrn_orient_matrix_UB_23      -0.0101159000
_diffrn_orient_matrix_UB_31      0.0074636000
_diffrn_orient_matrix_UB_32      -0.0100411000
_diffrn_orient_matrix_UB_33      -0.0390294000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28119
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.626
_diffrn_reflns_theta_min         2.884
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10458
_refine_ls_number_restraints     884
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0342P)²+12.3388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8476
_reflns_number_total             10458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01518e2.cif
_cod_data_source_block           acb120009
_cod_depositor_comments          'Adding full bibliography for 7031728.cif.'
_cod_database_code               7031728
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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.
;
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.87 with sigma of 0.02
 Cl39-C32A \\sim Cl9-C32 \\sim Cl10-C32 \\sim Cl40-C32A \\sim Cl38-C30A \\sim
Cl8-C30 \\sim Cl37-C30A
 \\sim Cl7-C30 \\sim Cl1-C24A \\sim Cl31-C24 \\sim Cl2-C24A \\sim Cl32-C24
 with sigma of 0.02
 C32A-C31 \\sim C32-C31 \\sim C30A-C29 \\sim C30-C29 \\sim C24A-C23 \\sim
C24-C23
 with sigma of 0.02
 Cl9-Cl10 \\sim Cl39-Cl40 \\sim Cl37-Cl38 \\sim Cl7-Cl8 \\sim Cl1-Cl2 \\sim
Cl31-Cl32
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30A) = Uanis(C30)
Uanis(Cl7) = Uanis(Cl37)
Uanis(Cl38) = Uanis(Cl8)
Uanis(Cl1) = Uanis(Cl31)
Uanis(Cl2) = Uanis(Cl32)
Uanis(Cl10) = Uanis(Cl40)
Uanis(Cl39) = Uanis(Cl9)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(Cl31)=Sof(Cl32)=Sof(C24)=Sof(H24)=FVAR(1)
 Sof(Cl39)=Sof(Cl40)=Sof(C32A)=Sof(H32A)=1-FVAR(2)
 Sof(Cl9)=Sof(Cl10)=Sof(C32)=Sof(H32)=FVAR(2)
 Sof(Cl37)=Sof(Cl38)=Sof(C30A)=Sof(H30A)=1-FVAR(3)
 Sof(Cl7)=Sof(Cl8)=Sof(C30)=Sof(H30)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C24(H24), C24A(H24A), C26(H26), C27(H27), C30(H30), C30A(H30A), C32(H32),
 C32A(H32A), C34(H34)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
6.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.15973(3) 0.29686(3) 0.50086(3) 0.01955(11) Uani 1 1 d . . . .
Ca1 Ca 0.48270(3) 0.34819(4) 0.52205(3) 0.01926(13) Uani 1 1 d . . . .
Ca2 Ca 0.50779(3) 0.10918(4) 0.54043(4) 0.02065(14) Uani 1 1 d . . . .
Cl1 Cl 0.58116(13) 0.24340(11) 0.30497(10) 0.0611(4) Uani 0.6363(15) 1 d . P A
2
Cl2 Cl 0.42305(14) 0.19657(12) 0.24746(10) 0.0661(5) Uani 0.6363(15) 1 d . P A
2
Cl3 Cl 0.33846(7) 0.41207(7) 0.29253(6) 0.0474(3) Uani 1 1 d . . . .
Cl4 Cl 0.25203(5) 0.54050(5) 0.36072(5) 0.0335(2) Uani 1 1 d . . . .
Cl5 Cl 0.29733(6) 0.55265(8) 0.60527(7) 0.0602(3) Uani 1 1 d . . . .
Cl6 Cl 0.39558(7) 0.53249(7) 0.74599(5) 0.0486(3) Uani 1 1 d . . . .
Cl7 Cl 0.80069(11) 0.24165(19) 0.60416(13) 0.0615(6) Uani 0.623(3) 1 d . P B 1
Cl8 Cl 0.7728(4) 0.2222(3) 0.4391(2) 0.0542(8) Uani 0.623(3) 1 d . P B 1
Cl9 Cl 0.38075(7) 0.31790(11) 0.79390(7) 0.0614(4) Uani 0.8969(18) 1 d . P C 1
Cl10 Cl 0.31228(8) 0.17073(8) 0.73621(8) 0.0584(4) Uani 0.8969(18) 1 d . P C 1
Cl11 Cl 0.20815(5) 0.00640(6) 0.58007(6) 0.0406(2) Uani 1 1 d . . . .
Cl12 Cl 0.23568(6) 0.03033(7) 0.41658(6) 0.0459(3) Uani 1 1 d . . . .
Cl31 Cl 0.4908(2) 0.25860(19) 0.27379(19) 0.0611(4) Uani 0.3637(15) 1 d . P A 1
Cl32 Cl 0.3570(2) 0.1504(2) 0.26866(18) 0.0661(5) Uani 0.3637(15) 1 d . P A 1
Cl37 Cl 0.7869(2) 0.1937(3) 0.6215(2) 0.0615(6) Uani 0.377(3) 1 d . P B 2
Cl38 Cl 0.7823(7) 0.2315(6) 0.4596(4) 0.0542(8) Uani 0.377(3) 1 d . P B 2
Cl39 Cl 0.3788(7) 0.2613(8) 0.7936(7) 0.0614(4) Uani 0.1031(18) 1 d . P C 2
Cl40 Cl 0.3960(7) 0.1042(6) 0.7278(7) 0.0584(4) Uani 0.1031(18) 1 d . P C 2
O1 O 0.26817(13) 0.23907(15) 0.53500(16) 0.0316(6) Uani 1 1 d D . . .
H1A H 0.3095(19) 0.268(2) 0.542(3) 0.059(14) Uiso 1 1 d D . . .
H1B H 0.286(3) 0.1917(15) 0.541(3) 0.065(15) Uiso 1 1 d D . . .
O4 O 0.46979(16) 0.11594(14) 0.39960(14) 0.0356(6) Uani 1 1 d . . . .
O5 O 0.46403(14) 0.23030(13) 0.45885(13) 0.0285(5) Uani 1 1 d . . . .
O6 O 0.22137(12) 0.38725(14) 0.43944(13) 0.0268(5) Uani 1 1 d . . . .
O7 O 0.34834(13) 0.37882(15) 0.48432(14) 0.0308(5) Uani 1 1 d . . . .
O8 O 0.49997(12) 0.46255(13) 0.59225(13) 0.0265(5) Uani 1 1 d . . . .
O9 O 0.47150(14) 0.59045(14) 0.58756(13) 0.0307(5) Uani 1 1 d . . . .
O10 O 0.60992(13) 0.30412(14) 0.55463(14) 0.0299(5) Uani 1 1 d . . . .
O11 O 0.63053(13) 0.17507(14) 0.53587(15) 0.0326(6) Uani 1 1 d . . . .
O12 O 0.48337(16) 0.19232(17) 0.64479(17) 0.0451(7) Uani 1 1 d . . . .
O13 O 0.41032(15) 0.30095(15) 0.62801(14) 0.0343(6) Uani 1 1 d . . . .
O14 O 0.35576(13) 0.10434(13) 0.54263(14) 0.0297(5) Uani 1 1 d . . . .
O15 O 0.41725(12) -0.00756(13) 0.52076(13) 0.0256(5) Uani 1 1 d . . . .
O16 O 0.5479(2) 0.03227(17) 0.65187(16) 0.0513(8) Uani 1 1 d . . . .
H16 H 0.548(3) -0.019(3) 0.643(3) 0.077 Uiso 1 1 d R . . .
N1 N 0.13088(16) 0.23172(18) 0.38882(15) 0.0279(6) Uani 1 1 d . . . .
N2 N 0.08374(15) 0.19051(16) 0.52994(15) 0.0239(6) Uani 1 1 d . . . .
N3 N 0.14712(16) 0.36021(17) 0.61522(15) 0.0265(6) Uani 1 1 d . . . .
N4 N 0.04078(15) 0.36263(16) 0.49605(15) 0.0237(6) Uani 1 1 d . . . .
C1 C 0.1626(2) 0.2493(3) 0.3209(2) 0.0444(10) Uani 1 1 d . . . .
H1 H 0.1974 0.2935 0.3183 0.053 Uiso 1 1 calc R . . .
C2 C 0.1470(3) 0.2059(3) 0.2541(2) 0.0535(11) Uani 1 1 d . . . .
H2 H 0.1695 0.2209 0.2065 0.064 Uiso 1 1 calc R . . .
C3 C 0.0988(2) 0.1414(3) 0.2578(2) 0.0475(10) Uani 1 1 d . . . .
H3 H 0.0875 0.1104 0.2128 0.057 Uiso 1 1 calc R . . .
C4 C 0.0666(2) 0.1216(2) 0.3278(2) 0.0371(8) Uani 1 1 d . . . .
H4 H 0.0336 0.0762 0.3317 0.045 Uiso 1 1 calc R . . .
C5 C 0.08283(19) 0.1687(2) 0.39250(19) 0.0262(7) Uani 1 1 d . . . .
C6 C 0.04863(18) 0.15264(19) 0.46918(19) 0.0253(7) Uani 1 1 d . . . .
C7 C -0.0163(2) 0.1030(2) 0.4787(2) 0.0365(8) Uani 1 1 d . . . .
H7 H -0.0409 0.0774 0.4349 0.044 Uiso 1 1 calc R . . .
C8 C -0.0448(2) 0.0911(2) 0.5510(3) 0.0429(9) Uani 1 1 d . . . .
H8 H -0.0898 0.0578 0.5578 0.051 Uiso 1 1 calc R . . .
C9 C -0.0079(2) 0.1276(2) 0.6135(2) 0.0399(9) Uani 1 1 d . . . .
H9 H -0.0259 0.1191 0.6645 0.048 Uiso 1 1 calc R . . .
C10 C 0.0564(2) 0.1773(2) 0.6006(2) 0.0312(8) Uani 1 1 d . . . .
H10 H 0.0820 0.2029 0.6438 0.037 Uiso 1 1 calc R . . .
C11 C 0.2048(2) 0.3612(3) 0.6718(2) 0.0412(9) Uani 1 1 d . . . .
H11 H 0.2524 0.3317 0.6648 0.049 Uiso 1 1 calc R . . .
C12 C 0.1977(3) 0.4030(3) 0.7394(3) 0.0628(14) Uani 1 1 d . . . .
H12 H 0.2398 0.4026 0.7781 0.075 Uiso 1 1 calc R . . .
C13 C 0.1290(3) 0.4455(3) 0.7502(3) 0.0664(15) Uani 1 1 d . . . .
H13 H 0.1229 0.4752 0.7963 0.080 Uiso 1 1 calc R . . .
C14 C 0.0684(3) 0.4444(3) 0.6929(2) 0.0508(12) Uani 1 1 d . . . .
H14 H 0.0200 0.4727 0.6995 0.061 Uiso 1 1 calc R . . .
C15 C 0.0796(2) 0.4014(2) 0.62584(19) 0.0286(7) Uani 1 1 d . . . .
C16 C 0.01903(18) 0.40012(19) 0.56034(18) 0.0238(7) Uani 1 1 d . . . .
C17 C -0.05549(19) 0.4368(2) 0.5639(2) 0.0300(7) Uani 1 1 d . . . .
H17 H -0.0702 0.4628 0.6101 0.036 Uiso 1 1 calc R . . .
C18 C -0.1073(2) 0.4351(2) 0.5006(2) 0.0330(8) Uani 1 1 d . . . .
H18 H -0.1581 0.4604 0.5023 0.040 Uiso 1 1 calc R . . .
C19 C -0.0855(2) 0.3966(2) 0.4344(2) 0.0339(8) Uani 1 1 d . . . .
H19 H -0.1206 0.3944 0.3898 0.041 Uiso 1 1 calc R . . .
C20 C -0.0108(2) 0.3611(2) 0.4349(2) 0.0319(8) Uani 1 1 d . . . .
H20 H 0.0046 0.3344 0.3893 0.038 Uiso 1 1 calc R . . .
C23 C 0.4622(3) 0.1880(2) 0.4001(2) 0.0385(9) Uani 1 1 d . . . .
C24 C 0.4119(6) 0.2187(5) 0.3263(5) 0.037(2) Uani 0.3637(15) 1 d . P A 1
H24 H 0.3755 0.2622 0.3422 0.044 Uiso 0.3637(15) 1 calc R P A 1
C24A C 0.4782(4) 0.2392(4) 0.3259(3) 0.0409(14) Uani 0.6363(15) 1 d . P A 2
H24A H 0.4581 0.2940 0.3343 0.049 Uiso 0.6363(15) 1 calc R P A 2
C25 C 0.29435(17) 0.40496(19) 0.44031(18) 0.0210(6) Uani 1 1 d . . . .
C26 C 0.32181(18) 0.4645(2) 0.38013(18) 0.0249(7) Uani 1 1 d . . . .
H26 H 0.3737 0.4884 0.3992 0.030 Uiso 1 1 calc R . . .
C27 C 0.38051(18) 0.5032(2) 0.64791(18) 0.0250(7) Uani 1 1 d . . . .
H27 H 0.3702 0.4451 0.6460 0.030 Uiso 1 1 calc R . . .
C28 C 0.45745(18) 0.52127(19) 0.60454(17) 0.0203(6) Uani 1 1 d . . . .
C29 C 0.65122(18) 0.2449(2) 0.54192(18) 0.0235(6) Uani 1 1 d . . . .
C30 C 0.7378(4) 0.2676(5) 0.5234(3) 0.0286(13) Uani 0.623(3) 1 d . P B 1
H30 H 0.7403 0.3260 0.5163 0.034 Uiso 0.623(3) 1 calc R P B 1
C30A C 0.7440(6) 0.2566(8) 0.5496(6) 0.0286(13) Uani 0.377(3) 1 d . P B 2
H30A H 0.7568 0.3128 0.5623 0.034 Uiso 0.377(3) 1 calc R P B 2
C31 C 0.43392(19) 0.2420(2) 0.66436(19) 0.0270(7) Uani 1 1 d . . . .
C32 C 0.4008(2) 0.2282(3) 0.7459(2) 0.0383(10) Uani 0.8969(18) 1 d . P C 1
H32 H 0.4416 0.1981 0.7779 0.046 Uiso 0.8969(18) 1 calc R P C 1
C32A C 0.3674(13) 0.2021(9) 0.7100(10) 0.041(4) Uani 0.1031(18) 1 d . P C 2
H32A H 0.3130 0.2068 0.6838 0.050 Uiso 0.1031(18) 1 calc R P C 2
C33 C 0.35558(17) 0.03358(18) 0.52471(17) 0.0201(6) Uani 1 1 d . . . .
C34 C 0.27603(17) -0.0086(2) 0.50485(18) 0.0238(7) Uani 1 1 d . . . .
H34 H 0.2861 -0.0663 0.4986 0.029 Uiso 1 1 calc R . . .
C35 C 0.6068(3) 0.0584(3) 0.7096(3) 0.0647(14) Uani 1 1 d . . . .
H35A H 0.6445 0.0946 0.6856 0.097 Uiso 1 1 calc GR . . .
H35B H 0.6362 0.0128 0.7309 0.097 Uiso 1 1 calc GR . . .
H35C H 0.5798 0.0856 0.7514 0.097 Uiso 1 1 calc GR . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Mn O6 92.77(9) . .
O1 Mn N1 99.38(10) . .
O1 Mn N2 92.76(10) . .
O1 Mn N3 94.81(10) . .
O1 Mn N4 165.97(10) . .
O6 Mn N1 91.07(10) . .
O6 Mn N2 163.21(9) . .
O6 Mn N3 98.73(10) . .
O6 Mn N4 93.68(9) . .
N1 Mn N2 72.38(10) . .
N1 Mn N3 162.34(10) . .
N1 Mn N4 92.94(10) . .
N2 Mn N4 84.56(10) . .
N3 Mn N2 96.59(10) . .
N3 Mn N4 71.91(9) . .
O5 Ca1 Ca2 35.23(6) . .
O5 Ca1 O7 87.17(9) . .
O5 Ca1 O8 176.57(9) . .
O5 Ca1 O9 92.75(8) . 3_666
O5 Ca1 O10 86.56(9) . .
O5 Ca1 O13 90.40(9) . .
O5 Ca1 C31 80.67(9) . .
O7 Ca1 Ca2 109.40(6) . .
O7 Ca1 C31 94.01(8) . .
O8 Ca1 Ca2 141.82(6) . .
O8 Ca1 O7 93.32(8) . .
O8 Ca1 O9 90.64(8) . 3_666
O8 Ca1 O13 86.40(9) . .
O8 Ca1 C31 95.91(9) . .
O9 Ca1 Ca2 118.31(6) 3_666 .
O9 Ca1 O7 90.83(8) 3_666 .
O9 Ca1 O13 167.65(9) 3_666 .
O9 Ca1 C31 171.61(9) 3_666 .
O10 Ca1 Ca2 64.38(6) . .
O10 Ca1 O7 173.56(9) . .
O10 Ca1 O8 92.85(8) . .
O10 Ca1 O9 90.94(9) . 3_666
O10 Ca1 O13 101.17(9) . .
O10 Ca1 C31 83.52(9) . .
O13 Ca1 Ca2 69.99(7) . .
O13 Ca1 O7 77.40(8) . .
O13 Ca1 C31 19.67(8) . .
C31 Ca1 Ca2 53.52(6) . .
Ca2 Ca2 Ca1 153.49(3) 3_656 .
O4 Ca2 Ca1 81.78(6) . .
O4 Ca2 Ca2 71.89(6) . 3_656
O4 Ca2 O5 51.32(7) . .
O4 Ca2 O14 78.34(9) . .
O4 Ca2 O15 76.96(8) . .
O4 Ca2 C23 25.58(9) . .
O4 Ca2 C33 74.59(9) . .
O5 Ca2 Ca1 30.85(5) . .
O5 Ca2 Ca2 122.65(6) . 3_656
O5 Ca2 C23 25.87(9) . .
O5 Ca2 C33 94.25(8) . .
O11 Ca2 Ca1 67.03(6) . .
O11 Ca2 Ca2 118.80(6) . 3_656
O11 Ca2 O4 97.86(9) . .
O11 Ca2 O5 80.25(8) . .
O11 Ca2 O14 153.22(8) . .
O11 Ca2 O15 81.83(8) . 3_656
O11 Ca2 O15 153.89(8) . .
O11 Ca2 O16 93.94(11) . .
O11 Ca2 C23 87.30(11) . .
O11 Ca2 C33 172.42(9) . .
O12 Ca2 Ca1 55.92(8) . .
O12 Ca2 Ca2 145.60(8) . 3_656
O12 Ca2 O4 132.73(9) . .
O12 Ca2 O5 83.37(9) . .
O12 Ca2 O11 85.10(9) . .
O12 Ca2 O14 78.76(8) . .
O12 Ca2 O15 117.44(9) . .
O12 Ca2 O15 151.98(9) . 3_656
O12 Ca2 O16 76.29(11) . .
O12 Ca2 C23 108.81(11) . .
O12 Ca2 C33 99.52(9) . .
O14 Ca2 Ca1 86.21(5) . .
O14 Ca2 Ca2 85.56(5) . 3_656
O14 Ca2 O5 76.79(8) . .
O14 Ca2 C23 78.01(11) . .
O14 Ca2 C33 25.81(8) . .
O15 Ca2 Ca1 137.14(6) 3_656 .
O15 Ca2 Ca1 135.59(5) . .
O15 Ca2 Ca2 36.99(5) 3_656 3_656
O15 Ca2 Ca2 35.14(5) . 3_656
O15 Ca2 O4 73.86(8) 3_656 .
O15 Ca2 O5 113.53(8) . .
O15 Ca2 O5 118.34(8) 3_656 .
O15 Ca2 O14 51.65(7) . .
O15 Ca2 O14 121.38(8) 3_656 .
O15 Ca2 O15 72.13(8) 3_656 .
O15 Ca2 C23 96.68(10) . .
O15 Ca2 C23 95.25(9) 3_656 .
O15 Ca2 C33 25.94(8) . .
O15 Ca2 C33 96.40(8) 3_656 .
O16 Ca2 Ca1 128.83(7) . .
O16 Ca2 Ca2 77.61(7) . 3_656
O16 Ca2 O4 149.34(9) . .
O16 Ca2 O5 159.28(9) . .
O16 Ca2 O14 102.69(11) . .
O16 Ca2 O15 80.03(9) . .
O16 Ca2 O15 80.00(10) . 3_656
O16 Ca2 C23 174.85(11) . .
O16 Ca2 C33 92.99(10) . .
C23 Ca2 Ca1 56.21(8) . .
C23 Ca2 Ca2 97.40(8) . 3_656
C23 Ca2 C33 85.52(11) . .
C33 Ca2 Ca1 110.57(6) . .
C33 Ca2 Ca2 59.93(6) . 3_656
Mn O1 H1A 116(3) . .
Mn O1 H1B 139(3) . .
H1A O1 H1B 104(4) . .
C23 O4 Ca2 93.6(2) . .
Ca1 O5 Ca2 113.91(9) . .
C23 O5 Ca1 153.0(2) . .
C23 O5 Ca2 89.0(2) . .
C25 O6 Mn 130.4(2) . .
C25 O7 Ca1 155.0(2) . .
C28 O8 Ca1 134.7(2) . .
C28 O9 Ca1 133.9(2) . 3_666
C29 O10 Ca1 137.1(2) . .
C29 O11 Ca2 134.2(2) . .
C31 O12 Ca2 139.5(2) . .
C31 O13 Ca1 120.2(2) . .
C33 O14 Ca2 91.19(18) . .
Ca2 O15 Ca2 107.87(8) 3_656 .
C33 O15 Ca2 92.51(18) . .
C33 O15 Ca2 150.6(2) . 3_656
Ca2 O16 H16 114(3) . .
C35 O16 Ca2 123.2(3) . .
C35 O16 H16 114(3) . .
C1 N1 Mn 124.1(3) . .
C1 N1 C5 118.5(3) . .
C5 N1 Mn 117.3(2) . .
C6 N2 Mn 116.0(2) . .
C10 N2 Mn 123.2(2) . .
C10 N2 C6 118.4(3) . .
C11 N3 Mn 123.5(2) . .
C15 N3 Mn 118.1(2) . .
C15 N3 C11 118.4(3) . .
C16 N4 Mn 117.7(2) . .
C20 N4 Mn 123.7(2) . .
C20 N4 C16 118.4(3) . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.8(4) . .
C2 C1 H1 118.6 . .
C1 C2 H2 120.6 . .
C3 C2 C1 118.9(4) . .
C3 C2 H2 120.6 . .
C2 C3 H3 120.4 . .
C2 C3 C4 119.1(4) . .
C4 C3 H3 120.4 . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.3(4) . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 116.1(3) . .
C4 C5 C6 122.6(3) . .
N2 C6 C5 115.8(3) . .
N2 C6 C7 121.2(3) . .
C7 C6 C5 123.0(3) . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.8(4) . .
C8 C7 H7 120.1 . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.3(3) . .
C9 C8 H8 120.3 . .
C8 C9 H9 120.8 . .
C8 C9 C10 118.4(4) . .
C10 C9 H9 120.8 . .
N2 C10 C9 122.7(3) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N3 C11 H11 118.6 . .
N3 C11 C12 122.7(4) . .
C12 C11 H11 118.6 . .
C11 C12 H12 120.5 . .
C13 C12 C11 119.0(4) . .
C13 C12 H12 120.5 . .
C12 C13 H13 120.5 . .
C12 C13 C14 119.1(4) . .
C14 C13 H13 120.5 . .
C13 C14 H14 120.5 . .
C15 C14 C13 119.0(4) . .
C15 C14 H14 120.5 . .
N3 C15 C14 121.8(3) . .
N3 C15 C16 116.0(3) . .
C14 C15 C16 122.1(3) . .
N4 C16 C15 116.0(3) . .
N4 C16 C17 121.2(3) . .
C17 C16 C15 122.8(3) . .
C16 C17 H17 120.2 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.2 . .
C17 C18 H18 120.2 . .
C17 C18 C19 119.6(3) . .
C19 C18 H18 120.2 . .
C18 C19 H19 121.1 . .
C18 C19 C20 117.9(3) . .
C20 C19 H19 121.1 . .
N4 C20 C19 123.3(3) . .
N4 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
O4 C23 Ca2 60.85(18) . .
O4 C23 O5 125.5(3) . .
O4 C23 C24 111.9(4) . .
O4 C23 C24A 121.5(4) . .
O5 C23 Ca2 65.12(18) . .
O5 C23 C24 117.5(4) . .
O5 C23 C24A 110.1(4) . .
C24 C23 Ca2 162.6(4) . .
C24A C23 Ca2 154.4(3) . .
Cl31 C24 Cl32 110.2(5) . .
Cl31 C24 H24 109.3 . .
Cl32 C24 H24 109.3 . .
C23 C24 Cl31 99.0(5) . .
C23 C24 Cl32 119.0(6) . .
C23 C24 H24 109.3 . .
Cl1 C24A H24A 109.0 . .
Cl2 C24A Cl1 110.1(3) . .
Cl2 C24A H24A 109.0 . .
C23 C24A Cl1 112.4(4) . .
C23 C24A Cl2 107.3(4) . .
C23 C24A H24A 109.0 . .
O6 C25 C26 117.7(3) . .
O7 C25 O6 127.2(3) . .
O7 C25 C26 115.0(3) . .
Cl3 C26 H26 108.8 . .
Cl4 C26 Cl3 109.09(17) . .
Cl4 C26 H26 108.8 . .
C25 C26 Cl3 107.7(2) . .
C25 C26 Cl4 113.6(2) . .
C25 C26 H26 108.8 . .
Cl5 C27 Cl6 110.29(18) . .
Cl5 C27 H27 109.0 . .
Cl6 C27 H27 109.0 . .
C28 C27 Cl5 111.1(2) . .
C28 C27 Cl6 108.4(2) . .
C28 C27 H27 109.0 . .
O8 C28 C27 114.4(3) . .
O9 C28 O8 127.3(3) . .
O9 C28 C27 118.3(3) . .
O10 C29 C30 111.4(4) . .
O10 C29 C30A 115.9(6) . .
O11 C29 O10 129.4(3) . .
O11 C29 C30 118.9(4) . .
O11 C29 C30A 113.6(6) . .
Cl7 C30 H30 108.5 . .
Cl8 C30 Cl7 109.6(4) . .
Cl8 C30 H30 108.5 . .
C29 C30 Cl7 107.9(4) . .
C29 C30 Cl8 113.8(5) . .
C29 C30 H30 108.5 . .
Cl37 C30A H30A 110.1 . .
Cl38 C30A Cl37 108.8(7) . .
Cl38 C30A H30A 110.1 . .
C29 C30A Cl37 111.0(7) . .
C29 C30A Cl38 106.7(8) . .
C29 C30A H30A 110.1 . .
O12 C31 Ca1 89.1(2) . .
O12 C31 O13 128.1(3) . .
O12 C31 C32 114.1(3) . .
O12 C31 C32A 109.8(7) . .
O13 C31 Ca1 40.11(16) . .
O13 C31 C32 117.7(3) . .
O13 C31 C32A 113.1(8) . .
C32 C31 Ca1 154.0(3) . .
C32A C31 Ca1 148.7(9) . .
Cl9 C32 Cl10 110.3(2) . .
Cl9 C32 H32 108.6 . .
Cl10 C32 H32 108.6 . .
C31 C32 Cl9 112.0(3) . .
C31 C32 Cl10 108.8(3) . .
C31 C32 H32 108.6 . .
Cl39 C32A H32A 113.0 . .
Cl40 C32A Cl39 112.2(12) . .
Cl40 C32A H32A 113.0 . .
C31 C32A Cl39 96.2(10) . .
C31 C32A Cl40 108.1(11) . .
C31 C32A H32A 113.0 . .
O14 C33 Ca2 63.00(16) . .
O14 C33 O15 124.2(3) . .
O14 C33 C34 120.1(3) . .
O15 C33 Ca2 61.55(16) . .
O15 C33 C34 115.7(3) . .
C34 C33 Ca2 172.4(2) . .
Cl11 C34 H34 109.5 . .
Cl12 C34 Cl11 110.06(17) . .
Cl12 C34 H34 109.5 . .
C33 C34 Cl11 109.9(2) . .
C33 C34 Cl12 108.4(2) . .
C33 C34 H34 109.5 . .
O16 C35 H35A 109.5 . .
O16 C35 H35B 109.5 . .
O16 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn O1 2.120(2) .
Mn O6 2.147(2) .
Mn N1 2.261(3) .
Mn N2 2.271(3) .
Mn N3 2.261(3) .
Mn N4 2.274(3) .
Ca1 Ca2 4.0874(9) .
Ca1 O5 2.293(2) .
Ca1 O7 2.367(2) .
Ca1 O8 2.299(2) .
Ca1 O9 2.311(2) 3_666
Ca1 O10 2.298(2) .
Ca1 O13 2.365(2) .
Ca1 C31 3.173(3) .
Ca2 Ca2 3.9628(12) 3_656
Ca2 O4 2.488(2) .
Ca2 O5 2.580(2) .
Ca2 O11 2.335(2) .
Ca2 O12 2.333(3) .
Ca2 O14 2.537(2) .
Ca2 O15 2.396(2) 3_656
Ca2 O15 2.505(2) .
Ca2 O16 2.396(3) .
Ca2 C23 2.843(3) .
Ca2 C33 2.847(3) .
Cl1 C24A 1.769(7) .
Cl2 C24A 1.761(6) .
Cl3 C26 1.783(3) .
Cl4 C26 1.760(3) .
Cl5 C27 1.758(3) .
Cl6 C27 1.771(3) .
Cl7 C30 1.767(6) .
Cl8 C30 1.763(7) .
Cl9 C32 1.769(5) .
Cl10 C32 1.771(4) .
Cl11 C34 1.770(3) .
Cl12 C34 1.768(3) .
Cl31 C24 1.758(9) .
Cl32 C24 1.760(9) .
Cl37 C30A 1.767(10) .
Cl38 C30A 1.752(10) .
Cl39 C32A 1.761(14) .
Cl40 C32A 1.752(14) .
O1 H1A 0.852(19) .
O1 H1B 0.864(19) .
O4 C23 1.230(4) .
O5 C23 1.241(4) .
O6 C25 1.253(4) .
O7 C25 1.237(4) .
O8 C28 1.245(4) .
O9 Ca1 2.311(2) 3_666
O9 C28 1.234(4) .
O10 C29 1.242(4) .
O11 C29 1.238(4) .
O12 C31 1.235(4) .
O13 C31 1.236(4) .
O14 C33 1.239(4) .
O15 Ca2 2.396(2) 3_656
O15 C33 1.246(4) .
O16 H16 0.88(6) .
O16 C35 1.441(5) .
N1 C1 1.337(5) .
N1 C5 1.339(4) .
N2 C6 1.344(4) .
N2 C10 1.335(4) .
N3 C11 1.344(4) .
N3 C15 1.342(4) .
N4 C16 1.339(4) .
N4 C20 1.336(4) .
C1 H1 0.9500 .
C1 C2 1.382(6) .
C2 H2 0.9500 .
C2 C3 1.360(7) .
C3 H3 0.9500 .
C3 C4 1.380(6) .
C4 H4 0.9500 .
C4 C5 1.391(5) .
C5 C6 1.484(5) .
C6 C7 1.385(5) .
C7 H7 0.9500 .
C7 C8 1.365(6) .
C8 H8 0.9500 .
C8 C9 1.369(6) .
C9 H9 0.9500 .
C9 C10 1.388(5) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C11 C12 1.373(6) .
C12 H12 0.9500 .
C12 C13 1.372(6) .
C13 H13 0.9500 .
C13 C14 1.385(6) .
C14 H14 0.9500 .
C14 C15 1.385(5) .
C15 C16 1.487(5) .
C16 C17 1.393(4) .
C17 H17 0.9500 .
C17 C18 1.367(5) .
C18 H18 0.9500 .
C18 C19 1.375(5) .
C19 H19 0.9500 .
C19 C20 1.382(5) .
C20 H20 0.9500 .
C23 C24 1.584(8) .
C23 C24A 1.576(6) .
C24 H24 1.0000 .
C24A H24A 1.0000 .
C25 C26 1.530(4) .
C26 H26 1.0000 .
C27 H27 1.0000 .
C27 C28 1.539(4) .
C29 C30 1.538(7) .
C29 C30A 1.559(10) .
C30 H30 1.0000 .
C30A H30A 1.0000 .
C31 C32 1.547(5) .
C31 C32A 1.541(15) .
C32 H32 1.0000 .
C32A H32A 1.0000 .
C33 C34 1.534(4) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Mn O6 C25 O7 -8.4(5) .
Mn O6 C25 C26 170.6(2) .
Mn N1 C1 C2 176.6(3) .
Mn N1 C5 C4 -175.2(2) .
Mn N1 C5 C6 4.7(4) .
Mn N2 C6 C5 18.1(3) .
Mn N2 C6 C7 -160.8(3) .
Mn N2 C10 C9 160.2(3) .
Mn N3 C11 C12 176.8(4) .
Mn N3 C15 C14 -177.4(3) .
Mn N3 C15 C16 0.6(4) .
Mn N4 C16 C15 6.1(4) .
Mn N4 C16 C17 -175.2(2) .
Mn N4 C20 C19 175.2(3) .
Ca1 O5 C23 Ca2 149.1(5) .
Ca1 O5 C23 O4 157.2(3) .
Ca1 O5 C23 C24 -50.1(8) .
Ca1 O5 C23 C24A -3.6(7) .
Ca1 O7 C25 O6 157.5(4) .
Ca1 O7 C25 C26 -21.5(7) .
Ca1 O8 C28 O9 -118.8(3) .
Ca1 O8 C28 C27 63.0(4) .
Ca1 O9 C28 O8 44.8(5) 3_666
Ca1 O9 C28 C27 -137.1(2) 3_666
Ca1 O10 C29 O11 -35.9(6) .
Ca1 O10 C29 C30 137.2(3) .
Ca1 O10 C29 C30A 156.7(4) .
Ca1 O13 C31 O12 -15.7(5) .
Ca1 O13 C31 C32 162.1(2) .
Ca1 O13 C31 C32A -159.2(7) .
Ca1 C31 C32 Cl9 -5.4(7) .
Ca1 C31 C32 Cl10 116.7(5) .
Ca1 C31 C32A Cl39 -111.9(13) .
Ca1 C31 C32A Cl40 132.3(10) .
Ca2 O4 C23 O5 -8.5(5) .
Ca2 O4 C23 C24 -162.4(4) .
Ca2 O4 C23 C24A 150.3(4) .
Ca2 O5 C23 O4 8.2(4) .
Ca2 O5 C23 C24 160.8(5) .
Ca2 O5 C23 C24A -152.7(3) .
Ca2 O11 C29 O10 1.7(6) .
Ca2 O11 C29 C30 -170.9(3) .
Ca2 O11 C29 C30A 169.4(4) .
Ca2 O12 C31 Ca1 -62.7(4) .
Ca2 O12 C31 O13 -52.7(6) .
Ca2 O12 C31 C32 129.4(3) .
Ca2 O12 C31 C32A 91.8(9) .
Ca2 O14 C33 O15 7.3(3) .
Ca2 O14 C33 C34 -172.1(2) .
Ca2 O15 C33 Ca2 -134.7(4) 3_656
Ca2 O15 C33 O14 -142.1(3) 3_656
Ca2 O15 C33 O14 -7.4(3) .
Ca2 O15 C33 C34 37.3(5) 3_656
Ca2 O15 C33 C34 172.0(2) .
Ca2 C23 C24 Cl31 -167.2(10) .
Ca2 C23 C24 Cl32 -48.0(17) .
Ca2 C23 C24A Cl1 16.9(9) .
Ca2 C23 C24A Cl2 138.0(5) .
Cl5 C27 C28 O8 -135.6(2) .
Cl5 C27 C28 O9 46.1(4) .
Cl6 C27 C28 O8 103.0(3) .
Cl6 C27 C28 O9 -75.3(3) .
O4 C23 C24 Cl31 -105.3(5) .
O4 C23 C24 Cl32 13.9(8) .
O4 C23 C24A Cl1 -70.6(5) .
O4 C23 C24A Cl2 50.5(6) .
O5 C23 C24 Cl31 98.5(5) .
O5 C23 C24 Cl32 -142.3(5) .
O5 C23 C24A Cl1 91.1(4) .
O5 C23 C24A Cl2 -147.7(3) .
O6 C25 C26 Cl3 -83.9(3) .
O6 C25 C26 Cl4 37.1(4) .
O7 C25 C26 Cl3 95.2(3) .
O7 C25 C26 Cl4 -143.8(3) .
O10 C29 C30 Cl7 107.5(4) .
O10 C29 C30 Cl8 -130.6(4) .
O10 C29 C30A Cl37 120.1(7) .
O10 C29 C30A Cl38 -121.5(7) .
O11 C29 C30 Cl7 -78.6(5) .
O11 C29 C30 Cl8 43.3(6) .
O11 C29 C30A Cl37 -49.3(8) .
O11 C29 C30A Cl38 69.1(8) .
O12 C31 C32 Cl9 146.0(3) .
O12 C31 C32 Cl10 -91.9(3) .
O12 C31 C32A Cl39 124.0(8) .
O12 C31 C32A Cl40 8.2(13) .
O13 C31 C32 Cl9 -32.2(4) .
O13 C31 C32 Cl10 90.0(4) .
O13 C31 C32A Cl39 -85.8(11) .
O13 C31 C32A Cl40 158.4(8) .
O14 C33 C34 Cl11 -52.4(4) .
O14 C33 C34 Cl12 67.9(3) .
O15 C33 C34 Cl11 128.2(3) .
O15 C33 C34 Cl12 -111.5(3) .
N1 C1 C2 C3 -1.6(7) .
N1 C5 C6 N2 -15.3(4) .
N1 C5 C6 C7 163.6(3) .
N2 C6 C7 C8 -1.0(5) .
N3 C11 C12 C13 0.3(8) .
N3 C15 C16 N4 -4.5(5) .
N3 C15 C16 C17 176.8(3) .
N4 C16 C17 C18 -0.5(5) .
C1 N1 C5 C4 0.8(5) .
C1 N1 C5 C6 -179.3(3) .
C1 C2 C3 C4 0.5(7) .
C2 C3 C4 C5 1.1(6) .
C3 C4 C5 N1 -1.8(5) .
C3 C4 C5 C6 178.3(3) .
C4 C5 C6 N2 164.7(3) .
C4 C5 C6 C7 -16.5(5) .
C5 N1 C1 C2 1.0(6) .
C5 C6 C7 C8 -179.8(3) .
C6 N2 C10 C9 -1.6(5) .
C6 C7 C8 C9 -1.0(6) .
C7 C8 C9 C10 1.6(6) .
C8 C9 C10 N2 -0.3(6) .
C10 N2 C6 C5 -178.9(3) .
C10 N2 C6 C7 2.2(5) .
C11 N3 C15 C14 0.2(6) .
C11 N3 C15 C16 178.2(3) .
C11 C12 C13 C14 0.5(9) .
C12 C13 C14 C15 -0.9(8) .
C13 C14 C15 N3 0.6(7) .
C13 C14 C15 C16 -177.3(4) .
C14 C15 C16 N4 173.6(4) .
C14 C15 C16 C17 -5.1(6) .
C15 N3 C11 C12 -0.7(6) .
C15 C16 C17 C18 178.1(3) .
C16 N4 C20 C19 0.2(5) .
C16 C17 C18 C19 0.6(6) .
C17 C18 C19 C20 -0.4(6) .
C18 C19 C20 N4 -0.1(6) .
C20 N4 C16 C15 -178.6(3) .
C20 N4 C16 C17 0.1(5) .
C24 C23 C24A Cl1 -159.7(7) .
C24 C23 C24A Cl2 -38.6(5) .
C24A C23 C24 Cl31 7.9(3) .
C24A C23 C24 Cl32 127.1(9) .
C30 C29 C30A Cl37 -160(3) .
C30 C29 C30A Cl38 -42(2) .
C30A C29 C30 Cl7 0(2) .
C30A C29 C30 Cl8 121(3) .
C32 C31 C32A Cl39 20.0(7) .
C32 C31 C32A Cl40 -95.8(17) .
C32A C31 C32 Cl9 -123.6(13) .
C32A C31 C32 Cl10 -1.4(13) .
