#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023688.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_7023688
loop_
_publ_author_name
'Saad, Fawaz A.'
'Knight, James C.'
'Kariuki, Benson M.'
'Amoroso, Angelo J.'
_publ_section_title
;
 Co-ordinative properties of a tripodal trisamide ligand with a capped
 octahedral preference.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14826
_journal_page_last               14835
_journal_paper_doi               10.1039/c3dt51791h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C36 H49.50 Br Cl Mn N8.50 O7'
_chemical_formula_sum            'C36 H49.5 Br Cl Mn N8.5 O7'
_chemical_formula_weight         883.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.9550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8160(2)
_cell_length_b                   40.8620(8)
_cell_length_c                   11.1620(2)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.95
_cell_volume                     4397.27(15)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14579
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8263
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            creamy
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+10.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                5845
_reflns_number_total             8298
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51791h.txt
_cod_data_source_block           aja0901
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4397.27(14)
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C36 H49.50 Br Cl Mn N8.50 O7'
_cod_database_code               7023688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
C1 C 0.4746(5) 0.19820(12) 0.6151(5) 0.0329(12) Uani 1 1 d . . .
H1A H 0.4657 0.2213 0.6364 0.040 Uiso 1 1 calc R . .
H1B H 0.5405 0.1973 0.5762 0.040 Uiso 1 1 calc R . .
C2 C 0.5313(5) 0.17820(11) 0.7434(5) 0.0272(11) Uani 1 1 d . . .
C3 C 0.6334(5) 0.19116(13) 0.8615(5) 0.0348(13) Uani 1 1 d . . .
H3 H 0.6627 0.2132 0.8663 0.042 Uiso 1 1 calc R . .
C4 C 0.6907(6) 0.17091(13) 0.9716(5) 0.0370(13) Uani 1 1 d . . .
H4 H 0.7633 0.1788 1.0533 0.044 Uiso 1 1 calc R . .
C5 C 0.6438(5) 0.13947(13) 0.9639(5) 0.0337(12) Uani 1 1 d . . .
H5 H 0.6838 0.1253 1.0394 0.040 Uiso 1 1 calc R . .
C6 C 0.5367(5) 0.12882(11) 0.8437(5) 0.0247(10) Uani 1 1 d . . .
C7 C 0.3709(5) 0.08199(12) 0.7431(5) 0.0257(11) Uani 1 1 d . . .
C8 C 0.3375(5) 0.04795(12) 0.7757(5) 0.0299(12) Uani 1 1 d . . .
C9 C 0.2918(6) 0.04993(16) 0.8886(6) 0.0471(15) Uani 1 1 d . . .
H9A H 0.3689 0.0581 0.9712 0.071 Uiso 1 1 calc R . .
H9B H 0.2650 0.0281 0.9050 0.071 Uiso 1 1 calc R . .
H9C H 0.2125 0.0648 0.8610 0.071 Uiso 1 1 calc R . .
C10 C 0.4629(6) 0.02517(13) 0.8187(6) 0.0419(14) Uani 1 1 d . . .
H10A H 0.4930 0.0246 0.7481 0.063 Uiso 1 1 calc R . .
H10B H 0.4372 0.0031 0.8333 0.063 Uiso 1 1 calc R . .
H10C H 0.5389 0.0333 0.9023 0.063 Uiso 1 1 calc R . .
C11 C 0.2176(6) 0.03417(14) 0.6488(6) 0.0448(15) Uani 1 1 d . . .
H11A H 0.1363 0.0483 0.6218 0.067 Uiso 1 1 calc R . .
H11B H 0.1949 0.0121 0.6671 0.067 Uiso 1 1 calc R . .
H11C H 0.2449 0.0332 0.5763 0.067 Uiso 1 1 calc R . .
C12 C 0.3037(6) 0.19815(12) 0.3792(5) 0.0333(12) Uani 1 1 d . . .
H12A H 0.3350 0.2211 0.3856 0.040 Uiso 1 1 calc R . .
H12B H 0.2018 0.1978 0.3231 0.040 Uiso 1 1 calc R . .
C13 C 0.3717(5) 0.17781(12) 0.3120(5) 0.0303(12) Uani 1 1 d . . .
C14 C 0.3683(6) 0.18787(14) 0.1927(6) 0.0423(14) Uani 1 1 d . . .
H14 H 0.3278 0.2082 0.1535 0.051 Uiso 1 1 calc R . .
C15 C 0.4251(6) 0.16769(16) 0.1316(6) 0.0482(16) Uani 1 1 d . . .
H15 H 0.4211 0.1736 0.0476 0.058 Uiso 1 1 calc R . .
C16 C 0.4872(6) 0.13905(15) 0.1935(5) 0.0407(14) Uani 1 1 d . . .
H16 H 0.5264 0.1248 0.1526 0.049 Uiso 1 1 calc R . .
C17 C 0.4923(5) 0.13104(12) 0.3163(5) 0.0260(11) Uani 1 1 d . . .
C18 C 0.5932(5) 0.09167(12) 0.5073(5) 0.0255(11) Uani 1 1 d . . .
C19 C 0.7014(5) 0.06453(13) 0.5659(5) 0.0310(12) Uani 1 1 d . . .
C20 C 0.6301(7) 0.03264(13) 0.4987(6) 0.0502(16) Uani 1 1 d . . .
H20A H 0.5471 0.0295 0.5115 0.075 Uiso 1 1 calc R . .
H20B H 0.6940 0.0143 0.5390 0.075 Uiso 1 1 calc R . .
H20C H 0.6035 0.0337 0.4023 0.075 Uiso 1 1 calc R . .
C21 C 0.7468(6) 0.06304(15) 0.7165(5) 0.0451(15) Uani 1 1 d . . .
H21A H 0.7890 0.0840 0.7578 0.068 Uiso 1 1 calc R . .
H21B H 0.8148 0.0454 0.7566 0.068 Uiso 1 1 calc R . .
H21C H 0.6660 0.0588 0.7319 0.068 Uiso 1 1 calc R . .
C22 C 0.8299(6) 0.07067(17) 0.5448(6) 0.0504(17) Uani 1 1 d . . .
H22A H 0.8057 0.0679 0.4495 0.076 Uiso 1 1 calc R . .
H22B H 0.9028 0.0550 0.5985 0.076 Uiso 1 1 calc R . .
H22C H 0.8635 0.0930 0.5729 0.076 Uiso 1 1 calc R . .
C23 C 0.2287(5) 0.19541(12) 0.5529(5) 0.0331(12) Uani 1 1 d . . .
H23A H 0.2066 0.2189 0.5327 0.040 Uiso 1 1 calc R . .
H23B H 0.2633 0.1923 0.6508 0.040 Uiso 1 1 calc R . .
C24 C 0.0994(5) 0.17547(12) 0.4785(5) 0.0280(11) Uani 1 1 d . . .
C25 C -0.0274(6) 0.18658(13) 0.4613(5) 0.0365(13) Uani 1 1 d . . .
H25 H -0.0355 0.2074 0.4950 0.044 Uiso 1 1 calc R . .
C26 C -0.1426(6) 0.16723(14) 0.3949(6) 0.0399(14) Uani 1 1 d . . .
H26 H -0.2309 0.1743 0.3839 0.048 Uiso 1 1 calc R . .
C27 C -0.1282(5) 0.13759(13) 0.3445(5) 0.0312(12) Uani 1 1 d . . .
H27 H -0.2067 0.1240 0.2966 0.037 Uiso 1 1 calc R . .
C28 C 0.0017(5) 0.12778(12) 0.3645(5) 0.0277(11) Uani 1 1 d . . .
C29 C 0.1227(5) 0.08446(12) 0.2967(5) 0.0248(11) Uani 1 1 d . . .
C30 C 0.0926(5) 0.05415(12) 0.2058(5) 0.0305(12) Uani 1 1 d . . .
C31 C -0.0087(7) 0.06386(16) 0.0610(6) 0.0516(17) Uani 1 1 d . . .
H31A H -0.0981 0.0700 0.0568 0.077 Uiso 1 1 calc R . .
H31B H -0.0219 0.0453 0.0008 0.077 Uiso 1 1 calc R . .
H31C H 0.0294 0.0824 0.0329 0.077 Uiso 1 1 calc R . .
C32 C 0.0286(6) 0.02682(12) 0.2540(6) 0.0393(14) Uani 1 1 d . . .
H32A H 0.0897 0.0221 0.3488 0.059 Uiso 1 1 calc R . .
H32B H 0.0176 0.0071 0.2002 0.059 Uiso 1 1 calc R . .
H32C H -0.0622 0.0339 0.2438 0.059 Uiso 1 1 calc R . .
C33 C 0.2300(6) 0.04244(15) 0.2123(6) 0.0482(16) Uani 1 1 d . . .
H33A H 0.2703 0.0599 0.1811 0.072 Uiso 1 1 calc R . .
H33B H 0.2133 0.0232 0.1547 0.072 Uiso 1 1 calc R . .
H33C H 0.2944 0.0367 0.3052 0.072 Uiso 1 1 calc R . .
N1 N 0.3374(4) 0.18595(9) 0.5150(4) 0.0273(9) Uani 1 1 d . . .
N2 N 0.4817(4) 0.14767(9) 0.7348(4) 0.0258(9) Uani 1 1 d . . .
N3 N 0.4841(4) 0.09711(9) 0.8410(4) 0.0255(9) Uani 1 1 d . . .
H3A H 0.5315 0.0853 0.9134 0.031 Uiso 1 1 calc R . .
N4 N 0.4322(4) 0.14967(10) 0.3735(4) 0.0273(9) Uani 1 1 d . . .
N5 N 0.5677(4) 0.10313(9) 0.3835(4) 0.0254(9) Uani 1 1 d . . .
H5A H 0.6032 0.0915 0.3401 0.030 Uiso 1 1 calc R . .
N6 N 0.1167(4) 0.14593(10) 0.4332(4) 0.0265(9) Uani 1 1 d . . .
N7 N 0.0140(4) 0.09757(9) 0.3092(4) 0.0273(9) Uani 1 1 d . . .
H7 H -0.0610 0.0853 0.2778 0.033 Uiso 1 1 calc R . .
Mn1 Mn 0.34626(7) 0.130590(17) 0.51657(7) 0.02348(19) Uani 1 1 d . . .
O1 O 0.2979(4) 0.09526(8) 0.6346(3) 0.0326(8) Uani 1 1 d . . .
O2 O 0.5292(3) 0.10107(8) 0.5679(3) 0.0305(8) Uani 1 1 d . . .
O3 O 0.2400(3) 0.09650(8) 0.3501(3) 0.0299(8) Uani 1 1 d . . .
Cl1 Cl 0.2854(2) 0.2500 0.84412(19) 0.0451(5) Uani 1 2 d SD . .
O4 O 0.3939(5) 0.25632(19) 0.8053(6) 0.041(3) Uani 0.50 1 d PDU . .
O5 O 0.1512(4) 0.25678(17) 0.7321(5) 0.042(3) Uani 0.50 1 d PDU . .
O6 O 0.3057(9) 0.26795(18) 0.9615(6) 0.110(4) Uani 0.50 1 d PDU . .
O7 O 0.2887(9) 0.21448(10) 0.8742(7) 0.073(3) Uani 0.50 1 d PDU . .
Cl2 Cl 0.9846(2) 0.2500 0.1438(2) 0.0615(7) Uani 1 2 d SD . .
O8 O 0.9984(8) 0.26236(19) 0.2691(5) 0.093(5) Uani 0.50 1 d PDU . .
O9 O 0.9807(7) 0.21283(10) 0.1557(8) 0.088(4) Uani 0.50 1 d PDU . .
O10 O 1.1029(5) 0.25697(14) 0.1227(6) 0.036(2) Uani 0.50 1 d PDU . .
O11 O 0.8561(5) 0.25844(14) 0.0317(6) 0.066(3) Uani 0.50 1 d PDU . .
N8 N 0.6333(17) 0.2500 0.4242(15) 0.150(5) Uani 1 2 d SDU . .
C34 C 0.6506(13) 0.2500 0.1989(12) 0.087(4) Uani 1 2 d SDU . .
H34A H 0.6278 0.2718 0.1581 0.131 Uiso 0.50 1 calc PR . .
H34B H 0.5859 0.2339 0.1371 0.131 Uiso 0.50 1 calc PR . .
H34C H 0.7455 0.2443 0.2172 0.131 Uiso 0.50 1 calc PR . .
C35 C 0.6396(15) 0.2500 0.3246(15) 0.101(4) Uani 1 2 d SDU . .
N9 N 0.811(3) 0.1506(6) 0.678(3) 0.093(9) Uani 0.40 1 d PDU A 1
C36 C 1.001(2) 0.1855(6) 0.867(2) 0.092(7) Uani 0.40 1 d PDU A 1
H36A H 0.9582 0.2010 0.9038 0.139 Uiso 0.40 1 calc PR A 1
H36B H 1.0573 0.1976 0.8330 0.139 Uiso 0.40 1 calc PR A 1
H36C H 1.0603 0.1703 0.9371 0.139 Uiso 0.40 1 calc PR A 1
C37 C 0.893(2) 0.1673(6) 0.756(2) 0.083(6) Uani 0.40 1 d PDU A 1
N9A N 0.783(3) 0.1602(6) 0.648(3) 0.084(8) Uani 0.40 1 d PDU B 2
C36A C 0.876(3) 0.2183(6) 0.742(3) 0.127(9) Uani 0.40 1 d PDU B 2
H36D H 0.8505 0.2227 0.8141 0.190 Uiso 0.40 1 calc PR B 2
H36E H 0.8333 0.2348 0.6709 0.190 Uiso 0.40 1 calc PR B 2
H36F H 0.9766 0.2190 0.7773 0.190 Uiso 0.40 1 calc PR B 2
C37A C 0.825(3) 0.1858(6) 0.686(3) 0.094(6) Uani 0.40 1 d PDU B 2
N10 N 0.054(3) 0.1515(9) 0.035(4) 0.107(11) Uani 0.20 1 d PDU C 3
C38 C 0.130(4) 0.1413(10) -0.151(4) 0.092(12) Uani 0.20 1 d PDU C 3
H38A H 0.0706 0.1516 -0.2377 0.138 Uiso 0.20 1 calc PR C 3
H38B H 0.1345 0.1177 -0.1642 0.138 Uiso 0.20 1 calc PR C 3
H38C H 0.2239 0.1505 -0.1155 0.138 Uiso 0.20 1 calc PR C 3
C39 C 0.074(4) 0.1473(11) -0.057(4) 0.081(11) Uani 0.20 1 d PDU C 3
Br1 Br 0.67537(5) 0.064574(12) 0.16384(5) 0.03193(16) Uani 1 1 d . D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Br Br -0.2901 2.4595 '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
N1 C1 C2 111.6(4) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N2 C2 C3 122.9(5) . .
N2 C2 C1 117.1(4) . .
C3 C2 C1 120.0(4) . .
C4 C3 C2 117.6(5) . .
C4 C3 H3 121.2 . .
C2 C3 H3 121.2 . .
C5 C4 C3 120.3(5) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 118.6(5) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N2 C6 C5 122.3(4) . .
N2 C6 N3 120.2(4) . .
C5 C6 N3 117.5(4) . .
O1 C7 N3 122.1(4) . .
O1 C7 C8 121.5(4) . .
N3 C7 C8 116.5(4) . .
C7 C8 C11 107.9(4) . .
C7 C8 C10 110.9(4) . .
C11 C8 C10 109.0(5) . .
C7 C8 C9 110.1(4) . .
C11 C8 C9 108.9(4) . .
C10 C8 C9 109.9(4) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C13 112.0(4) . .
N1 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
N1 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N4 C13 C14 122.8(5) . .
N4 C13 C12 116.6(4) . .
C14 C13 C12 120.5(5) . .
C13 C14 C15 118.5(5) . .
C13 C14 H14 120.8 . .
C15 C14 H14 120.8 . .
C16 C15 C14 119.2(5) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C15 C16 C17 119.4(5) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
N4 C17 C16 121.9(4) . .
N4 C17 N5 119.8(4) . .
C16 C17 N5 118.3(5) . .
O2 C18 N5 123.1(4) . .
O2 C18 C19 120.3(4) . .
N5 C18 C19 116.5(4) . .
C21 C19 C20 110.3(5) . .
C21 C19 C18 107.6(4) . .
C20 C19 C18 106.9(4) . .
C21 C19 C22 108.4(4) . .
C20 C19 C22 110.8(5) . .
C18 C19 C22 112.8(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 C24 111.3(4) . .
N1 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
N1 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N6 C24 C25 122.7(5) . .
N6 C24 C23 116.0(4) . .
C25 C24 C23 121.2(4) . .
C24 C25 C26 119.3(5) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 119.0(5) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 119.1(5) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
N6 C28 C27 122.7(5) . .
N6 C28 N7 119.0(4) . .
C27 C28 N7 118.3(4) . .
O3 C29 N7 122.8(4) . .
O3 C29 C30 120.3(4) . .
N7 C29 C30 116.8(4) . .
C33 C30 C32 109.8(4) . .
C33 C30 C31 110.1(5) . .
C32 C30 C31 109.7(5) . .
C33 C30 C29 108.0(4) . .
C32 C30 C29 110.4(4) . .
C31 C30 C29 108.8(4) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C23 N1 C12 110.5(4) . .
C23 N1 C1 110.6(4) . .
C12 N1 C1 110.9(4) . .
C23 N1 Mn1 107.3(3) . .
C12 N1 Mn1 109.6(3) . .
C1 N1 Mn1 107.9(3) . .
C6 N2 C2 118.2(4) . .
C6 N2 Mn1 126.6(3) . .
C2 N2 Mn1 113.4(3) . .
C7 N3 C6 129.8(4) . .
C7 N3 H3A 115.1 . .
C6 N3 H3A 115.1 . .
C17 N4 C13 118.1(4) . .
C17 N4 Mn1 124.9(3) . .
C13 N4 Mn1 112.7(3) . .
C18 N5 C17 128.5(4) . .
C18 N5 H5A 115.8 . .
C17 N5 H5A 115.8 . .
C28 N6 C24 117.1(4) . .
C28 N6 Mn1 128.7(3) . .
C24 N6 Mn1 113.4(3) . .
C29 N7 C28 130.4(4) . .
C29 N7 H7 114.8 . .
C28 N7 H7 114.8 . .
O2 Mn1 O1 84.92(13) . .
O2 Mn1 O3 86.29(13) . .
O1 Mn1 O3 85.04(13) . .
O2 Mn1 N1 126.19(14) . .
O1 Mn1 N1 130.36(14) . .
O3 Mn1 N1 128.76(14) . .
O2 Mn1 N2 79.75(13) . .
O1 Mn1 N2 76.88(13) . .
O3 Mn1 N2 157.98(14) . .
N1 Mn1 N2 73.18(14) . .
O2 Mn1 N6 161.19(14) . .
O1 Mn1 N6 85.07(14) . .
O3 Mn1 N6 77.00(13) . .
N1 Mn1 N6 72.02(14) . .
N2 Mn1 N6 113.29(14) . .
O2 Mn1 N4 76.44(13) . .
O1 Mn1 N4 157.51(14) . .
O3 Mn1 N4 81.34(14) . .
N1 Mn1 N4 71.78(14) . .
N2 Mn1 N4 111.38(14) . .
N6 Mn1 N4 108.96(14) . .
C7 O1 Mn1 131.7(3) . .
C18 O2 Mn1 134.8(3) . .
C29 O3 Mn1 134.0(3) . .
O6 Cl1 O6 61.8(7) . 4_565
O6 Cl1 O4 112.0(3) . .
O6 Cl1 O4 123.9(4) 4_565 .
O6 Cl1 O4 123.9(4) . 4_565
O6 Cl1 O4 112.0(3) 4_565 4_565
O4 Cl1 O4 20.6(6) . 4_565
O6 Cl1 O5 124.5(4) . 4_565
O6 Cl1 O5 111.7(3) 4_565 4_565
O4 Cl1 O5 114.0(3) . 4_565
O4 Cl1 O5 109.8(3) 4_565 4_565
O6 Cl1 O5 111.7(3) . .
O6 Cl1 O5 124.5(4) 4_565 .
O4 Cl1 O5 109.8(3) . .
O4 Cl1 O5 114.0(3) 4_565 .
O5 Cl1 O5 22.0(6) 4_565 .
O6 Cl1 O7 108.4(4) . .
O6 Cl1 O7 46.7(5) 4_565 .
O4 Cl1 O7 107.6(3) . .
O4 Cl1 O7 87.3(5) 4_565 .
O5 Cl1 O7 85.4(5) 4_565 .
O5 Cl1 O7 107.1(3) . .
O6 Cl1 O7 46.7(5) . 4_565
O6 Cl1 O7 108.4(4) 4_565 4_565
O4 Cl1 O7 87.3(5) . 4_565
O4 Cl1 O7 107.6(3) 4_565 4_565
O5 Cl1 O7 107.1(3) 4_565 4_565
O5 Cl1 O7 85.4(5) . 4_565
O7 Cl1 O7 155.0(6) . 4_565
O4 O4 Cl1 79.7(3) 4_565 .
O5 O5 Cl1 79.0(3) 4_565 .
O7 O6 Cl1 69.3(3) 4_565 .
O7 O6 O6 128.4(3) 4_565 4_565
Cl1 O6 O6 59.1(3) . 4_565
O6 O7 Cl1 64.0(4) 4_565 .
O11 Cl2 O11 27.9(5) 4_565 .
O11 Cl2 O8 113.6(3) 4_565 4_565
O11 Cl2 O8 124.8(4) . 4_565
O11 Cl2 O8 124.8(4) 4_565 .
O11 Cl2 O8 113.6(3) . .
O8 Cl2 O8 41.4(7) 4_565 .
O11 Cl2 O10 119.4(4) 4_565 .
O11 Cl2 O10 113.3(3) . .
O8 Cl2 O10 121.8(3) 4_565 .
O8 Cl2 O10 112.7(3) . .
O11 Cl2 O10 113.3(3) 4_565 4_565
O11 Cl2 O10 119.4(4) . 4_565
O8 Cl2 O10 112.7(3) 4_565 4_565
O8 Cl2 O10 121.8(4) . 4_565
O10 Cl2 O10 23.0(5) . 4_565
O11 Cl2 O9 105.2(3) 4_565 4_565
O11 Cl2 O9 77.4(4) . 4_565
O8 Cl2 O9 105.1(3) 4_565 4_565
O8 Cl2 O9 63.8(6) . 4_565
O10 Cl2 O9 83.0(4) . 4_565
O10 Cl2 O9 105.9(3) 4_565 4_565
O11 Cl2 O9 77.4(4) 4_565 .
O11 Cl2 O9 105.2(3) . .
O8 Cl2 O9 63.8(6) 4_565 .
O8 Cl2 O9 105.1(3) . .
O10 Cl2 O9 105.9(3) . .
O10 Cl2 O9 83.0(4) 4_565 .
O9 Cl2 O9 168.3(6) 4_565 .
O8 O8 Cl2 69.3(3) 4_565 .
O8 O8 O9 130.4(2) 4_565 4_565
Cl2 O8 O9 61.1(3) . 4_565
Cl2 O9 O8 55.1(3) . 4_565
O10 O10 Cl2 78.5(2) 4_565 .
O11 O11 Cl2 76.0(2) 4_565 .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N8 C35 C34 178.8(17) . .
N9 C37 C36 174(3) . .
C37A C36A H36D 109.5 . .
C37A C36A H36E 109.5 . .
H36D C36A H36E 109.5 . .
C37A C36A H36F 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
N9A C37A C36A 175(3) . .
N10 C39 C38 167(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.483(6) .
C1 C2 1.515(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.345(6) .
C2 C3 1.385(7) .
C3 C4 1.374(8) .
C3 H3 0.9500 .
C4 C5 1.369(7) .
C4 H4 0.9500 .
C5 C6 1.387(7) .
C5 H5 0.9500 .
C6 N2 1.330(6) .
C6 N3 1.410(6) .
C7 O1 1.231(6) .
C7 N3 1.365(6) .
C7 C8 1.523(7) .
C8 C11 1.530(7) .
C8 C10 1.532(7) .
C8 C9 1.550(8) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N1 1.476(6) .
C12 C13 1.515(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N4 1.347(6) .
C13 C14 1.378(7) .
C14 C15 1.379(8) .
C14 H14 0.9500 .
C15 C16 1.370(8) .
C15 H15 0.9500 .
C16 C17 1.386(7) .
C16 H16 0.9500 .
C17 N4 1.337(6) .
C17 N5 1.405(6) .
C18 O2 1.228(6) .
C18 N5 1.363(6) .
C18 C19 1.528(7) .
C19 C21 1.523(7) .
C19 C20 1.527(8) .
C19 C22 1.532(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 N1 1.470(6) .
C23 C24 1.502(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N6 1.354(6) .
C24 C25 1.373(7) .
C25 C26 1.375(8) .
C25 H25 0.9500 .
C26 C27 1.374(7) .
C26 H26 0.9500 .
C27 C28 1.379(7) .
C27 H27 0.9500 .
C28 N6 1.349(6) .
C28 N7 1.413(6) .
C29 O3 1.233(6) .
C29 N7 1.356(6) .
C29 C30 1.539(6) .
C30 C33 1.532(7) .
C30 C32 1.534(8) .
C30 C31 1.538(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
N1 Mn1 2.264(4) .
N2 Mn1 2.309(4) .
N3 H3A 0.8800 .
N4 Mn1 2.316(4) .
N5 H5A 0.8800 .
N6 Mn1 2.309(4) .
N7 H7 0.8800 .
Mn1 O2 2.161(3) .
Mn1 O1 2.173(3) .
Mn1 O3 2.185(3) .
Cl1 O6 1.429(4) .
Cl1 O6 1.429(4) 4_565
Cl1 O4 1.446(4) .
Cl1 O4 1.446(4) 4_565
Cl1 O5 1.450(4) 4_565
Cl1 O5 1.450(4) .
Cl1 O7 1.487(4) .
Cl1 O7 1.487(4) 4_565
O4 O4 0.516(15) 4_565
O5 O5 0.554(14) 4_565
O6 O7 1.156(12) 4_565
O6 O6 1.467(15) 4_565
O7 O6 1.156(12) 4_565
Cl2 O11 1.428(4) 4_565
Cl2 O11 1.428(4) .
Cl2 O8 1.430(4) 4_565
Cl2 O8 1.430(4) .
Cl2 O10 1.431(4) .
Cl2 O10 1.431(4) 4_565
Cl2 O9 1.527(4) 4_565
Cl2 O9 1.527(4) .
O8 O8 1.010(16) 4_565
O8 O9 1.564(13) 4_565
O9 O8 1.564(13) 4_565
O10 O10 0.570(11) 4_565
O11 O11 0.689(12) 4_565
N8 C35 1.144(13) .
C34 C35 1.460(14) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
N9 C37 1.144(14) .
C36 C37 1.462(15) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N9A C37A 1.144(14) .
C36A C37A 1.462(15) .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
N10 C39 1.150(15) .
C38 C39 1.463(16) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
