#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034490.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_7034490
loop_
_publ_author_name
'Zhang, Shao-Liang'
'Zhao, Xin-Hua'
'Wang, Xin-Yi'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of three new cyano-bridged
 complexes based on the [Mn(CN)6](3-) building block.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15189
_journal_page_last               15197
_journal_paper_doi               10.1039/c5dt00038f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C57 H69 N27 Mn5'
_chemical_formula_sum            'C57 H69 Mn5 N27'
_chemical_formula_weight         1407.09
_chemical_melting_point          ?
_chemical_name_common            MnN5-Mn(CN)6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-06 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.553(3)
_cell_angle_beta                 94.078(3)
_cell_angle_gamma                106.831(3)
_cell_formula_units_Z            2
_cell_length_a                   11.418(2)
_cell_length_b                   16.938(3)
_cell_length_c                   20.679(4)
_cell_measurement_reflns_used    3355
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.54
_cell_volume                     3769.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker ApexDuo'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20902
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1450
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2330
_refine_ls_wR_factor_ref         0.2549
_reflns_number_gt                6249
_reflns_number_total             13218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00038f2.cif
_cod_data_source_block           MnN5-Mn(CN)6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034489--7034491.cif.
;
_cod_original_cell_volume        3769.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7034490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mn1 Mn 1.29422(11) 0.57124(7) 0.24771(5) 0.0696(4) Uani 1 1 d .
Mn2 Mn 1.14959(15) 0.32974(6) 0.05411(5) 0.0919(5) Uani 1 1 d .
Mn3 Mn 1.0000 0.0000 0.0000 0.0537(4) Uani 1 2 d S
Mn4 Mn 1.06012(11) -0.02140(7) 0.25024(5) 0.0617(3) Uani 1 1 d .
Mn5 Mn 1.0000 0.0000 0.5000 0.0481(4) Uani 1 2 d S
Mn6 Mn 0.60724(10) -0.25957(6) 0.44623(5) 0.0593(3) Uani 1 1 d .
N1 N 1.1579(10) 0.4102(6) 0.3028(4) 0.135(3) Uani 1 1 d .
N2 N 1.5335(9) 0.5161(7) 0.2358(4) 0.123(3) Uani 1 1 d .
N3 N 1.4288(6) 0.6620(4) 0.3871(3) 0.0806(19) Uani 1 1 d .
N4 N 1.4101(9) 0.7306(5) 0.1839(4) 0.119(3) Uani 1 1 d .
N5 N 1.0703(11) 0.6376(8) 0.2672(5) 0.166(5) Uani 1 1 d .
N6 N 1.1900(8) 0.4606(4) 0.1106(4) 0.108(3) Uani 1 1 d .
N7 N 1.3008(12) 0.3036(6) 0.1154(5) 0.141(4) Uani 1 1 d .
N8 N 1.3111(15) 0.3686(7) 0.0039(6) 0.150(5) Uani 1 1 d .
N9 N 1.1119(17) 0.3822(5) -0.0418(5) 0.134(5) Uani 1 1 d .
N10 N 0.9415(11) 0.3176(7) 0.0314(6) 0.146(4) Uani 1 1 d .
H10A H 0.9097 0.2669 0.0055 0.175 Uiso 1 1 calc R
N11 N 1.0699(10) 0.2942(5) 0.1485(4) 0.109(3) Uani 1 1 d .
H11A H 1.0821 0.3425 0.1768 0.131 Uiso 1 1 calc R
N12 N 1.1025(8) 0.1932(4) 0.0063(3) 0.091(2) Uani 1 1 d .
N13 N 0.7601(9) 0.0270(6) 0.0447(4) 0.124(3) Uani 1 1 d .
N14 N 1.0982(6) 0.0168(4) 0.1489(3) 0.0728(17) Uani 1 1 d .
N15 N 0.8954(9) -0.1236(5) 0.1918(3) 0.088(2) Uani 1 1 d .
N16 N 0.8964(7) 0.0211(4) 0.2467(3) 0.0804(19) Uani 1 1 d .
N17 N 1.1067(9) 0.1131(5) 0.3054(3) 0.093(2) Uani 1 1 d .
N18 N 1.2610(9) 0.0193(7) 0.2853(5) 0.120(3) Uani 1 1 d .
H18 H 1.2953 0.0501 0.2547 0.144 Uiso 1 1 calc R
N19 N 1.1204(11) -0.1403(6) 0.2239(4) 0.118(3) Uani 1 1 d .
H19 H 1.0972 -0.1684 0.2577 0.142 Uiso 1 1 calc R
N20 N 1.0222(6) -0.0565(4) 0.3515(3) 0.0788(18) Uani 1 1 d .
N21 N 0.7891(9) 0.0669(6) 0.4499(5) 0.126(3) Uani 1 1 d .
N22 N 0.7874(6) -0.1679(4) 0.4965(3) 0.0772(18) Uani 1 1 d .
N23 N 0.6897(7) -0.3699(5) 0.4485(4) 0.094(2) Uani 1 1 d .
N24 N 0.5597(6) -0.3232(4) 0.5346(3) 0.0746(17) Uani 1 1 d .
N25 N 0.4961(6) -0.1955(4) 0.5093(3) 0.0757(17) Uani 1 1 d .
N26 N 0.5906(8) -0.1476(5) 0.3985(4) 0.102(2) Uani 1 1 d .
H26 H 0.6584 -0.1060 0.4185 0.123 Uiso 1 1 calc R
N27 N 0.6915(10) -0.2732(6) 0.3500(5) 0.125(3) Uani 1 1 d .
H27 H 0.6280 -0.3126 0.3242 0.150 Uiso 1 1 calc R
C1 C 1.2076(9) 0.4703(6) 0.2843(4) 0.090(3) Uani 1 1 d .
C2 C 1.4470(10) 0.5343(6) 0.2402(4) 0.086(3) Uani 1 1 d .
C3 C 1.3730(8) 0.6287(5) 0.3374(4) 0.073(2) Uani 1 1 d .
C4 C 1.3694(9) 0.6717(5) 0.2074(4) 0.086(3) Uani 1 1 d .
C5 C 1.1502(11) 0.6106(6) 0.2586(5) 0.102(3) Uani 1 1 d .
C6 C 1.2280(9) 0.5063(5) 0.1595(4) 0.086(3) Uani 1 1 d .
C7 C 1.5138(19) 0.3192(12) 0.1337(10) 0.228(9) Uani 1 1 d .
H7A H 1.5426 0.3629 0.1710 0.342 Uiso 1 1 calc R
H7B H 1.5784 0.3215 0.1060 0.342 Uiso 1 1 calc R
H7C H 1.4904 0.2660 0.1484 0.342 Uiso 1 1 calc R
C8 C 1.4050(19) 0.3307(8) 0.0959(8) 0.141(5) Uani 1 1 d .
C9 C 1.417(2) 0.3568(9) 0.0300(9) 0.154(7) Uani 1 1 d .
C10 C 1.5150(18) 0.3773(10) -0.0063(10) 0.185(7) Uani 1 1 d .
H10 H 1.5895 0.3711 0.0096 0.222 Uiso 1 1 calc R
C11 C 1.507(2) 0.4068(10) -0.0658(10) 0.159(7) Uani 1 1 d .
H11 H 1.5759 0.4183 -0.0888 0.191 Uiso 1 1 calc R
C12 C 1.400(2) 0.4195(10) -0.0913(9) 0.181(8) Uani 1 1 d .
H12 H 1.3937 0.4412 -0.1299 0.217 Uiso 1 1 calc R
C13 C 1.306(2) 0.3970(7) -0.0544(8) 0.143(6) Uani 1 1 d .
C14 C 1.190(3) 0.4075(9) -0.0786(9) 0.174(8) Uani 1 1 d .
C15 C 1.1756(17) 0.4457(7) -0.1399(5) 0.192(8) Uani 1 1 d .
H15A H 1.1000 0.4134 -0.1662 0.287 Uiso 1 1 calc R
H15B H 1.2436 0.4459 -0.1647 0.287 Uiso 1 1 calc R
H15C H 1.1740 0.5020 -0.1276 0.287 Uiso 1 1 calc R
C16 C 0.987(2) 0.3865(9) -0.0579(8) 0.189(8) Uani 1 1 d .
H16A H 0.9483 0.3443 -0.0958 0.227 Uiso 1 1 calc R
H16B H 0.9937 0.4404 -0.0711 0.227 Uiso 1 1 calc R
C17 C 0.9001(17) 0.3752(8) -0.0059(8) 0.178(7) Uani 1 1 d .
H17A H 0.9085 0.4279 0.0217 0.213 Uiso 1 1 calc R
H17B H 0.8151 0.3507 -0.0252 0.213 Uiso 1 1 calc R
C18 C 0.8840(13) 0.3060(8) 0.0928(8) 0.148(5) Uani 1 1 d .
H18A H 0.7962 0.2790 0.0818 0.178 Uiso 1 1 calc R
H18B H 0.8952 0.3604 0.1185 0.178 Uiso 1 1 calc R
C19 C 0.9363(15) 0.2550(8) 0.1336(6) 0.144(5) Uani 1 1 d .
H19A H 0.8985 0.2516 0.1741 0.173 Uiso 1 1 calc R
H19B H 0.9192 0.1987 0.1100 0.173 Uiso 1 1 calc R
C20 C 1.1398(13) 0.2447(6) 0.1792(5) 0.118(4) Uani 1 1 d .
H20A H 1.1170 0.1887 0.1543 0.141 Uiso 1 1 calc R
H20B H 1.1191 0.2404 0.2235 0.141 Uiso 1 1 calc R
C21 C 1.2743(14) 0.2850(7) 0.1809(6) 0.130(4) Uani 1 1 d .
H21A H 1.3004 0.3361 0.2125 0.155 Uiso 1 1 calc R
H21B H 1.3190 0.2478 0.1940 0.155 Uiso 1 1 calc R
C22 C 1.0667(8) 0.1230(4) 0.0030(3) 0.068(2) Uani 1 1 d .
C23 C 0.8455(9) 0.0164(5) 0.0284(4) 0.077(2) Uani 1 1 d .
C24 C 1.0649(7) 0.0116(4) 0.0951(3) 0.0577(18) Uani 1 1 d .
C25 C 1.0383(12) 0.2232(6) 0.3647(5) 0.132(4) Uani 1 1 d .
H25A H 1.0070 0.2093 0.4050 0.198 Uiso 1 1 calc R
H25B H 0.9949 0.2573 0.3462 0.198 Uiso 1 1 calc R
H25C H 1.1245 0.2534 0.3734 0.198 Uiso 1 1 calc R
C26 C 1.0200(12) 0.1433(6) 0.3164(4) 0.094(3) Uani 1 1 d .
C27 C 0.9008(11) 0.0971(6) 0.2785(4) 0.087(3) Uani 1 1 d .
C28 C 0.7989(13) 0.1250(8) 0.2751(5) 0.115(3) Uani 1 1 d .
H28 H 0.8010 0.1763 0.2983 0.137 Uiso 1 1 calc R
C29 C 0.6943(13) 0.0751(10) 0.2365(7) 0.128(4) Uani 1 1 d .
H29 H 0.6256 0.0940 0.2333 0.154 Uiso 1 1 calc R
C30 C 0.6871(12) -0.0014(9) 0.2024(6) 0.125(4) Uani 1 1 d .
H30 H 0.6155 -0.0340 0.1762 0.150 Uiso 1 1 calc R
C31 C 0.7912(10) -0.0292(7) 0.2083(4) 0.092(3) Uani 1 1 d .
C32 C 0.7997(12) -0.1102(7) 0.1763(5) 0.098(3) Uani 1 1 d .
C33 C 0.6907(10) -0.1633(8) 0.1276(5) 0.152(5) Uani 1 1 d .
H33A H 0.6960 -0.1430 0.0864 0.228 Uiso 1 1 calc R
H33B H 0.6155 -0.1603 0.1443 0.228 Uiso 1 1 calc R
H33C H 0.6916 -0.2203 0.1214 0.228 Uiso 1 1 calc R
C34 C 0.9114(13) -0.2030(6) 0.1663(5) 0.118(4) Uani 1 1 d .
H34A H 0.8720 -0.2448 0.1922 0.141 Uiso 1 1 calc R
H34B H 0.8726 -0.2209 0.1213 0.141 Uiso 1 1 calc R
C35 C 1.0409(16) -0.1959(8) 0.1682(7) 0.160(5) Uani 1 1 d .
H35A H 1.0698 -0.1768 0.1283 0.192 Uiso 1 1 calc R
H35B H 1.0498 -0.2512 0.1680 0.192 Uiso 1 1 calc R
C36 C 1.2518(17) -0.1215(10) 0.2331(9) 0.174(6) Uani 1 1 d .
H36A H 1.2827 -0.1146 0.1911 0.209 Uiso 1 1 calc R
H36B H 1.2715 -0.1691 0.2471 0.209 Uiso 1 1 calc R
C37 C 1.3171(13) -0.0472(11) 0.2806(6) 0.155(5) Uani 1 1 d .
H37A H 1.3238 -0.0636 0.3236 0.186 Uiso 1 1 calc R
H37B H 1.4000 -0.0255 0.2691 0.186 Uiso 1 1 calc R
C38 C 1.2874(13) 0.0786(10) 0.3433(7) 0.158(5) Uani 1 1 d .
H38A H 1.3759 0.0995 0.3553 0.190 Uiso 1 1 calc R
H38B H 1.2508 0.0517 0.3787 0.190 Uiso 1 1 calc R
C39 C 1.2377(11) 0.1518(7) 0.3343(5) 0.119(4) Uani 1 1 d .
H39A H 1.2428 0.1867 0.3762 0.143 Uiso 1 1 calc R
H39B H 1.2842 0.1858 0.3050 0.143 Uiso 1 1 calc R
C40 C 1.0145(7) -0.0378(4) 0.4063(3) 0.0644(19) Uani 1 1 d .
C41 C 0.8691(9) 0.0452(5) 0.4699(4) 0.076(2) Uani 1 1 d .
C42 C 0.8687(7) -0.1069(5) 0.4992(3) 0.0603(18) Uani 1 1 d .
C43 C 0.3652(10) -0.1924(8) 0.6002(6) 0.134(4) Uani 1 1 d .
H43A H 0.4057 -0.1724 0.6441 0.201 Uiso 1 1 calc R
H43B H 0.2906 -0.2367 0.6009 0.201 Uiso 1 1 calc R
H43C H 0.3458 -0.1475 0.5824 0.201 Uiso 1 1 calc R
C44 C 0.4494(8) -0.2249(6) 0.5580(4) 0.081(2) Uani 1 1 d .
C45 C 0.4883(8) -0.2966(5) 0.5752(4) 0.079(2) Uani 1 1 d .
C46 C 0.4571(9) -0.3324(7) 0.6303(5) 0.103(3) Uani 1 1 d .
H46 H 0.4083 -0.3127 0.6586 0.124 Uiso 1 1 calc R
C47 C 0.4995(11) -0.3976(7) 0.6425(6) 0.113(3) Uani 1 1 d .
H47 H 0.4792 -0.4228 0.6792 0.135 Uiso 1 1 calc R
C48 C 0.5728(11) -0.4261(6) 0.5999(6) 0.112(3) Uani 1 1 d .
H48 H 0.6007 -0.4708 0.6075 0.134 Uiso 1 1 calc R
C49 C 0.6033(8) -0.3869(6) 0.5464(4) 0.084(2) Uani 1 1 d .
C50 C 0.6792(9) -0.4087(6) 0.4968(6) 0.100(3) Uani 1 1 d .
C51 C 0.7395(11) -0.4765(7) 0.5030(7) 0.147(5) Uani 1 1 d .
H51A H 0.7806 -0.4847 0.4649 0.220 Uiso 1 1 calc R
H51B H 0.6777 -0.5276 0.5064 0.220 Uiso 1 1 calc R
H51C H 0.7983 -0.4601 0.5415 0.220 Uiso 1 1 calc R
C52 C 0.7593(11) -0.3853(8) 0.3934(6) 0.128(4) Uani 1 1 d .
H52A H 0.7138 -0.4375 0.3656 0.153 Uiso 1 1 calc R
H52B H 0.8379 -0.3903 0.4103 0.153 Uiso 1 1 calc R
C53 C 0.7808(12) -0.3167(9) 0.3540(6) 0.133(4) Uani 1 1 d .
H53A H 0.8593 -0.2760 0.3716 0.160 Uiso 1 1 calc R
H53B H 0.7890 -0.3396 0.3096 0.160 Uiso 1 1 calc R
C54 C 0.7033(11) -0.2030(8) 0.3164(5) 0.117(4) Uani 1 1 d .
H54A H 0.6920 -0.2227 0.2695 0.141 Uiso 1 1 calc R
H54B H 0.7864 -0.1653 0.3275 0.141 Uiso 1 1 calc R
C55 C 0.6145(12) -0.1551(7) 0.3316(5) 0.127(4) Uani 1 1 d .
H55A H 0.6470 -0.0995 0.3206 0.152 Uiso 1 1 calc R
H55B H 0.5374 -0.1825 0.3039 0.152 Uiso 1 1 calc R
C56 C 0.4922(12) -0.1167(7) 0.4185(5) 0.118(3) Uani 1 1 d .
H56A H 0.4165 -0.1490 0.3913 0.141 Uiso 1 1 calc R
H56B H 0.5097 -0.0591 0.4115 0.141 Uiso 1 1 calc R
C57 C 0.4743(10) -0.1208(6) 0.4880(5) 0.107(3) Uani 1 1 d .
H57A H 0.5301 -0.0713 0.5152 0.129 Uiso 1 1 calc R
H57B H 0.3908 -0.1213 0.4944 0.129 Uiso 1 1 calc R
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'
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
C5 Mn1 C6 94.3(4) . .
C5 Mn1 C1 88.2(4) . .
C6 Mn1 C1 87.5(3) . .
C5 Mn1 C4 88.7(4) . .
C6 Mn1 C4 90.0(3) . .
C1 Mn1 C4 175.8(4) . .
C5 Mn1 C3 91.6(4) . .
C6 Mn1 C3 173.7(4) . .
C1 Mn1 C3 90.4(3) . .
C4 Mn1 C3 92.5(3) . .
C5 Mn1 C2 177.4(4) . .
C6 Mn1 C2 88.3(4) . .
C1 Mn1 C2 92.4(4) . .
C4 Mn1 C2 90.9(4) . .
C3 Mn1 C2 85.8(3) . .
N8 Mn2 N7 74.8(6) . .
N8 Mn2 N6 91.1(3) . .
N7 Mn2 N6 92.7(3) . .
N8 Mn2 N12 93.4(3) . .
N7 Mn2 N12 85.3(3) . .
N6 Mn2 N12 174.4(2) . .
N8 Mn2 N11 147.7(5) . .
N7 Mn2 N11 74.1(4) . .
N6 Mn2 N11 82.0(3) . .
N12 Mn2 N11 92.5(3) . .
N8 Mn2 N10 135.1(6) . .
N7 Mn2 N10 149.6(5) . .
N6 Mn2 N10 91.8(3) . .
N12 Mn2 N10 87.4(3) . .
N11 Mn2 N10 76.8(4) . .
N8 Mn2 N9 66.9(6) . .
N7 Mn2 N9 141.7(5) . .
N6 Mn2 N9 88.3(3) . .
N12 Mn2 N9 96.5(3) . .
N11 Mn2 N9 143.5(5) . .
N10 Mn2 N9 68.4(5) . .
C23 Mn3 C23 180.0(7) . 2_755
C23 Mn3 C22 91.3(3) . 2_755
C23 Mn3 C22 88.7(3) 2_755 2_755
C23 Mn3 C22 88.7(3) . .
C23 Mn3 C22 91.3(3) 2_755 .
C22 Mn3 C22 180.00(15) 2_755 .
C23 Mn3 C24 89.0(3) . .
C23 Mn3 C24 91.0(3) 2_755 .
C22 Mn3 C24 89.4(3) 2_755 .
C22 Mn3 C24 90.6(3) . .
C23 Mn3 C24 91.0(3) . 2_755
C23 Mn3 C24 89.0(3) 2_755 2_755
C22 Mn3 C24 90.6(3) 2_755 2_755
C22 Mn3 C24 89.4(3) . 2_755
C24 Mn3 C24 180.0(4) . 2_755
N16 Mn4 N18 143.1(4) . .
N16 Mn4 N15 69.7(3) . .
N18 Mn4 N15 147.2(4) . .
N16 Mn4 N20 89.2(2) . .
N18 Mn4 N20 88.4(3) . .
N15 Mn4 N20 96.6(2) . .
N16 Mn4 N17 69.7(3) . .
N18 Mn4 N17 73.4(4) . .
N15 Mn4 N17 139.3(4) . .
N20 Mn4 N17 83.5(2) . .
N16 Mn4 N14 90.1(2) . .
N18 Mn4 N14 91.6(3) . .
N15 Mn4 N14 84.0(2) . .
N20 Mn4 N14 178.8(2) . .
N17 Mn4 N14 95.4(2) . .
N16 Mn4 N19 141.3(4) . .
N18 Mn4 N19 75.6(4) . .
N15 Mn4 N19 72.0(4) . .
N20 Mn4 N19 89.8(3) . .
N17 Mn4 N19 148.4(4) . .
N14 Mn4 N19 91.4(3) . .
C41 Mn5 C41 180.0(4) 2_756 .
C41 Mn5 C42 92.9(3) 2_756 .
C41 Mn5 C42 87.1(3) . .
C41 Mn5 C42 87.1(3) 2_756 2_756
C41 Mn5 C42 92.9(3) . 2_756
C42 Mn5 C42 180.0(7) . 2_756
C41 Mn5 C40 88.6(3) 2_756 2_756
C41 Mn5 C40 91.4(3) . 2_756
C42 Mn5 C40 91.2(3) . 2_756
C42 Mn5 C40 88.8(3) 2_756 2_756
C41 Mn5 C40 91.4(3) 2_756 .
C41 Mn5 C40 88.6(3) . .
C42 Mn5 C40 88.8(3) . .
C42 Mn5 C40 91.2(3) 2_756 .
C40 Mn5 C40 180.000(1) 2_756 .
N3 Mn6 N24 92.0(2) 1_445 .
N3 Mn6 N22 172.3(2) 1_445 .
N24 Mn6 N22 95.1(2) . .
N3 Mn6 N25 87.9(2) 1_445 .
N24 Mn6 N25 69.3(3) . .
N22 Mn6 N25 91.8(2) . .
N3 Mn6 N27 85.3(3) 1_445 .
N24 Mn6 N27 142.1(4) . .
N22 Mn6 N27 91.0(3) . .
N25 Mn6 N27 148.1(4) . .
N3 Mn6 N26 89.0(3) 1_445 .
N24 Mn6 N26 142.3(3) . .
N22 Mn6 N26 83.6(3) . .
N25 Mn6 N26 73.1(3) . .
N27 Mn6 N26 75.6(4) . .
N3 Mn6 N23 94.8(3) 1_445 .
N24 Mn6 N23 68.6(3) . .
N22 Mn6 N23 90.6(3) . .
N25 Mn6 N23 137.8(3) . .
N27 Mn6 N23 73.9(4) . .
N26 Mn6 N23 148.8(3) . .
C3 N3 Mn6 150.3(6) . 1_665
C6 N6 Mn2 147.9(7) . .
C8 N7 C21 127.5(14) . .
C8 N7 Mn2 112.9(12) . .
C21 N7 Mn2 116.1(9) . .
C13 N8 C9 120.7(17) . .
C13 N8 Mn2 121.7(15) . .
C9 N8 Mn2 117.4(12) . .
C14 N9 C16 118.5(18) . .
C14 N9 Mn2 124.4(16) . .
C16 N9 Mn2 117.1(11) . .
C17 N10 C18 113.7(12) . .
C17 N10 Mn2 121.9(11) . .
C18 N10 Mn2 107.6(9) . .
C17 N10 H10A 103.9 . .
C18 N10 H10A 103.9 . .
Mn2 N10 H10A 103.9 . .
C19 N11 C20 116.3(10) . .
C19 N11 Mn2 108.8(7) . .
C20 N11 Mn2 109.4(7) . .
C19 N11 H11A 107.3 . .
C20 N11 H11A 107.3 . .
Mn2 N11 H11A 107.3 . .
C22 N12 Mn2 156.6(6) . .
C24 N14 Mn4 148.9(6) . .
C32 N15 C34 119.2(10) . .
C32 N15 Mn4 121.7(8) . .
C34 N15 Mn4 118.8(8) . .
C27 N16 C31 120.8(9) . .
C27 N16 Mn4 120.6(7) . .
C31 N16 Mn4 118.5(6) . .
C26 N17 C39 125.2(9) . .
C26 N17 Mn4 118.9(7) . .
C39 N17 Mn4 115.2(7) . .
C38 N18 C37 119.4(11) . .
C38 N18 Mn4 110.7(8) . .
C37 N18 Mn4 114.6(8) . .
C38 N18 H18 103.3 . .
C37 N18 H18 103.3 . .
Mn4 N18 H18 103.3 . .
C36 N19 C35 124.6(12) . .
C36 N19 Mn4 111.5(9) . .
C35 N19 Mn4 110.9(8) . .
C36 N19 H19 102.1 . .
C35 N19 H19 102.1 . .
Mn4 N19 H19 102.1 . .
C40 N20 Mn4 150.6(6) . .
C42 N22 Mn6 151.0(5) . .
C50 N23 C52 124.5(10) . .
C50 N23 Mn6 119.8(7) . .
C52 N23 Mn6 115.6(8) . .
C45 N24 C49 120.5(8) . .
C45 N24 Mn6 118.9(6) . .
C49 N24 Mn6 120.6(6) . .
C44 N25 C57 121.5(7) . .
C44 N25 Mn6 121.9(6) . .
C57 N25 Mn6 116.4(6) . .
C55 N26 C56 120.7(9) . .
C55 N26 Mn6 112.3(7) . .
C56 N26 Mn6 113.9(6) . .
C55 N26 H26 102.2 . .
C56 N26 H26 102.2 . .
Mn6 N26 H26 102.2 . .
C53 N27 C54 124.2(10) . .
C53 N27 Mn6 111.8(8) . .
C54 N27 Mn6 112.9(7) . .
C53 N27 H27 101.1 . .
C54 N27 H27 101.1 . .
Mn6 N27 H27 101.1 . .
N1 C1 Mn1 177.0(8) . .
N2 C2 Mn1 178.0(9) . .
N3 C3 Mn1 173.6(7) . .
N4 C4 Mn1 178.1(9) . .
N5 C5 Mn1 176.2(10) . .
N6 C6 Mn1 172.6(7) . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N7 C8 C9 121.0(18) . .
N7 C8 C7 118.1(17) . .
C9 C8 C7 119.7(19) . .
N8 C9 C10 115(2) . .
N8 C9 C8 112.1(17) . .
C10 C9 C8 133(2) . .
C9 C10 C11 123(2) . .
C9 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
C12 C11 C10 121.4(19) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C13 C12 C11 113(2) . .
C13 C12 H12 123.3 . .
C11 C12 H12 123.3 . .
C12 C13 N8 126(2) . .
C12 C13 C14 116(2) . .
N8 C13 C14 117.0(16) . .
N9 C14 C13 110(2) . .
N9 C14 C15 128(2) . .
C13 C14 C15 122(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N9 C16 C17 118.3(17) . .
N9 C16 H16A 107.7 . .
C17 C16 H16A 107.7 . .
N9 C16 H16B 107.7 . .
C17 C16 H16B 107.7 . .
H16A C16 H16B 107.1 . .
N10 C17 C16 102.3(16) . .
N10 C17 H17A 111.3 . .
C16 C17 H17A 111.3 . .
N10 C17 H17B 111.3 . .
C16 C17 H17B 111.3 . .
H17A C17 H17B 109.2 . .
N10 C18 C19 113.2(13) . .
N10 C18 H18A 108.9 . .
C19 C18 H18A 108.9 . .
N10 C18 H18B 108.9 . .
C19 C18 H18B 108.9 . .
H18A C18 H18B 107.8 . .
N11 C19 C18 109.1(11) . .
N11 C19 H19A 109.9 . .
C18 C19 H19A 109.9 . .
N11 C19 H19B 109.9 . .
C18 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
N11 C20 C21 110.4(9) . .
N11 C20 H20A 109.6 . .
C21 C20 H20A 109.6 . .
N11 C20 H20B 109.6 . .
C21 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
N7 C21 C20 108.8(10) . .
N7 C21 H21A 109.9 . .
C20 C21 H21A 109.9 . .
N7 C21 H21B 109.9 . .
C20 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
N12 C22 Mn3 177.9(7) . .
N13 C23 Mn3 178.8(10) . .
N14 C24 Mn3 178.1(7) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N17 C26 C27 115.3(8) . .
N17 C26 C25 122.4(11) . .
C27 C26 C25 122.3(11) . .
N16 C27 C28 120.8(11) . .
N16 C27 C26 114.0(9) . .
C28 C27 C26 125.2(10) . .
C29 C28 C27 118.4(11) . .
C29 C28 H28 120.8 . .
C27 C28 H28 120.8 . .
C30 C29 C28 122.5(13) . .
C30 C29 H29 118.8 . .
C28 C29 H29 118.8 . .
C29 C30 C31 118.0(12) . .
C29 C30 H30 121.0 . .
C31 C30 H30 121.0 . .
N16 C31 C30 119.6(10) . .
N16 C31 C32 114.9(9) . .
C30 C31 C32 125.5(12) . .
N15 C32 C31 114.3(10) . .
N15 C32 C33 129.2(12) . .
C31 C32 C33 116.5(12) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 N15 110.4(10) . .
C35 C34 H34A 109.6 . .
N15 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
N15 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C34 C35 N19 116.1(12) . .
C34 C35 H35A 108.3 . .
N19 C35 H35A 108.3 . .
C34 C35 H35B 108.3 . .
N19 C35 H35B 108.3 . .
H35A C35 H35B 107.4 . .
N19 C36 C37 115.6(13) . .
N19 C36 H36A 108.4 . .
C37 C36 H36A 108.4 . .
N19 C36 H36B 108.4 . .
C37 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
N18 C37 C36 115.4(12) . .
N18 C37 H37A 108.4 . .
C36 C37 H37A 108.4 . .
N18 C37 H37B 108.4 . .
C36 C37 H37B 108.4 . .
H37A C37 H37B 107.5 . .
N18 C38 C39 111.4(11) . .
N18 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
N18 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
N17 C39 C38 105.6(9) . .
N17 C39 H39A 110.6 . .
C38 C39 H39A 110.6 . .
N17 C39 H39B 110.6 . .
C38 C39 H39B 110.6 . .
H39A C39 H39B 108.8 . .
N20 C40 Mn5 177.0(6) . .
N21 C41 Mn5 175.8(9) . .
N22 C42 Mn5 176.2(6) . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N25 C44 C45 114.2(7) . .
N25 C44 C43 127.0(9) . .
C45 C44 C43 118.8(8) . .
N24 C45 C46 121.6(9) . .
N24 C45 C44 115.3(7) . .
C46 C45 C44 123.1(9) . .
C47 C46 C45 118.6(10) . .
C47 C46 H46 120.7 . .
C45 C46 H46 120.7 . .
C46 C47 C48 120.1(11) . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C49 C48 C47 119.0(11) . .
C49 C48 H48 120.5 . .
C47 C48 H48 120.5 . .
N24 C49 C48 120.3(10) . .
N24 C49 C50 113.5(8) . .
C48 C49 C50 126.2(10) . .
N23 C50 C49 117.3(9) . .
N23 C50 C51 121.7(11) . .
C49 C50 C51 121.0(11) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N23 C52 C53 111.1(10) . .
N23 C52 H52A 109.4 . .
C53 C52 H52A 109.4 . .
N23 C52 H52B 109.4 . .
C53 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
N27 C53 C52 118.3(10) . .
N27 C53 H53A 107.7 . .
C52 C53 H53A 107.7 . .
N27 C53 H53B 107.7 . .
C52 C53 H53B 107.7 . .
H53A C53 H53B 107.1 . .
N27 C54 C55 114.8(9) . .
N27 C54 H54A 108.6 . .
C55 C54 H54A 108.6 . .
N27 C54 H54B 108.6 . .
C55 C54 H54B 108.6 . .
H54A C54 H54B 107.5 . .
N26 C55 C54 114.0(9) . .
N26 C55 H55A 108.7 . .
C54 C55 H55A 108.7 . .
N26 C55 H55B 108.7 . .
C54 C55 H55B 108.7 . .
H55A C55 H55B 107.6 . .
N26 C56 C57 112.9(8) . .
N26 C56 H56A 109.0 . .
C57 C56 H56A 109.0 . .
N26 C56 H56B 109.0 . .
C57 C56 H56B 109.0 . .
H56A C56 H56B 107.8 . .
N25 C57 C56 112.3(8) . .
N25 C57 H57A 109.1 . .
C56 C57 H57A 109.1 . .
N25 C57 H57B 109.1 . .
C56 C57 H57B 109.1 . .
H57A C57 H57B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C5 1.962(12) .
Mn1 C6 1.976(8) .
Mn1 C1 1.985(10) .
Mn1 C4 1.989(10) .
Mn1 C3 1.994(8) .
Mn1 C2 2.026(12) .
Mn2 N8 2.159(13) .
Mn2 N7 2.250(13) .
Mn2 N6 2.268(6) .
Mn2 N12 2.285(6) .
Mn2 N11 2.290(8) .
Mn2 N10 2.333(12) .
Mn2 N9 2.339(11) .
Mn3 C23 1.981(10) .
Mn3 C23 1.981(10) 2_755
Mn3 C22 1.991(7) 2_755
Mn3 C22 1.991(7) .
Mn3 C24 2.015(7) .
Mn3 C24 2.015(7) 2_755
Mn4 N16 2.188(8) .
Mn4 N18 2.231(9) .
Mn4 N15 2.289(8) .
Mn4 N20 2.289(6) .
Mn4 N17 2.302(8) .
Mn4 N14 2.308(6) .
Mn4 N19 2.323(8) .
Mn5 C41 1.966(10) 2_756
Mn5 C41 1.966(10) .
Mn5 C42 1.986(8) .
Mn5 C42 1.986(8) 2_756
Mn5 C40 1.993(7) 2_756
Mn5 C40 1.993(7) .
Mn6 N3 2.250(6) 1_445
Mn6 N24 2.262(7) .
Mn6 N22 2.269(7) .
Mn6 N25 2.269(6) .
Mn6 N27 2.284(9) .
Mn6 N26 2.298(8) .
Mn6 N23 2.328(8) .
N1 C1 1.142(11) .
N2 C2 1.123(11) .
N3 C3 1.152(9) .
N3 Mn6 2.250(6) 1_665
N4 C4 1.156(11) .
N5 C5 1.147(12) .
N6 C6 1.161(9) .
N7 C8 1.261(17) .
N7 C21 1.462(14) .
N8 C13 1.359(19) .
N8 C9 1.36(2) .
N9 C14 1.23(2) .
N9 C16 1.47(2) .
N10 C17 1.479(17) .
N10 C18 1.479(16) .
N10 H10A 0.9100 .
N11 C19 1.468(14) .
N11 C20 1.482(13) .
N11 H11A 0.9100 .
N12 C22 1.130(8) .
N13 C23 1.108(10) .
N14 C24 1.134(8) .
N15 C32 1.209(12) .
N15 C34 1.446(12) .
N16 C27 1.352(11) .
N16 C31 1.376(12) .
N17 C26 1.260(11) .
N17 C39 1.492(13) .
N18 C38 1.412(14) .
N18 C37 1.444(15) .
N18 H18 0.9100 .
N19 C36 1.433(16) .
N19 C35 1.451(15) .
N19 H19 0.9100 .
N20 C40 1.152(8) .
N21 C41 1.150(10) .
N22 C42 1.164(8) .
N23 C50 1.259(12) .
N23 C52 1.472(13) .
N24 C45 1.335(10) .
N24 C49 1.355(10) .
N25 C44 1.265(10) .
N25 C57 1.473(11) .
N26 C55 1.427(12) .
N26 C56 1.434(12) .
N26 H26 0.9100 .
N27 C53 1.424(14) .
N27 C54 1.433(14) .
N27 H27 0.9100 .
C7 C8 1.49(2) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.49(2) .
C9 C10 1.38(2) .
C10 C11 1.39(2) .
C10 H10 0.9300 .
C11 C12 1.38(2) .
C11 H11 0.9300 .
C12 C13 1.36(2) .
C12 H12 0.9300 .
C13 C14 1.45(2) .
C14 C15 1.52(2) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.50(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.496(17) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.486(15) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C25 C26 1.526(12) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.466(14) .
C27 C28 1.378(13) .
C28 C29 1.371(15) .
C28 H28 0.9300 .
C29 C30 1.368(16) .
C29 H29 0.9300 .
C30 C31 1.403(14) .
C30 H30 0.9300 .
C31 C32 1.475(15) .
C32 C33 1.519(14) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.445(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.460(17) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.533(17) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C43 C44 1.514(12) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.485(12) .
C45 C46 1.380(11) .
C46 C47 1.373(14) .
C46 H46 0.9300 .
C47 C48 1.390(14) .
C47 H47 0.9300 .
C48 C49 1.380(13) .
C48 H48 0.9300 .
C49 C50 1.466(14) .
C50 C51 1.515(13) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C53 1.478(16) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.497(14) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.474(13) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.055 0.445 0.445 739 171 ' '
