#------------------------------------------------------------------------------
#$Date: 2016-02-05 02:52:48 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176126 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055151.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_7055151
loop_
_publ_author_name
'Gao, Feng'
'Zhu, Guang-Zhou'
'Yang, Liu'
'Yao, Min-Xia'
_publ_section_title
;
 Cyanide-bridged heterobimetallic magnetic complexes based on
 metalloporphyrinate and tricyanometalate building blocks
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              365
_journal_paper_doi               10.1039/C5NJ02132D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C114 H82.55 B2 Cr2 Mn2 N26 O2.28'
_chemical_formula_weight         2088.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-19 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.308(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.758(3)
_cell_length_b                   12.4162(17)
_cell_length_c                   22.828(3)
_cell_measurement_reflns_used    8525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.28
_cell_volume                     5401.5(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond Verson 3.2k'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40604
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_min         1.850
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             2149
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10006
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+7.3611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7765
_reflns_number_total             10006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02132d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7055150--7055152.cif.'
_cod_database_code               7055151
_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   0.880
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
B1 B 0.8197(2) 0.4541(4) -0.0487(2) 0.0421(8) Uani 1 1 d . U . . .
H1 H 0.8168 0.3870 -0.0718 0.051 Uiso 1 1 calc R U . . .
C1 C 0.9321(3) 1.1251(4) 0.2219(2) 0.0554(11) Uani 1 1 d . . . . .
H1A H 0.9096 1.0600 0.2093 0.067 Uiso 1 1 calc R U . . .
C2AA C 0.9249(3) 1.1738(5) 0.2748(2) 0.0650(14) Uani 1 1 d . . . . .
H2AA H 0.8967 1.1416 0.2966 0.078 Uiso 1 1 calc R U . . .
C3 C 0.9580(3) 1.2669(5) 0.2950(2) 0.0635(14) Uani 1 1 d . . . . .
H3 H 0.9519 1.3001 0.3297 0.076 Uiso 1 1 calc R U . . .
C1AA C 1.0002(3) 1.3107(5) 0.2637(3) 0.0777(17) Uani 1 1 d . . . . .
H1AA H 1.0247 1.3735 0.2781 0.093 Uiso 1 1 calc R U . . .
C0AA C 1.0080(3) 1.2646(4) 0.2110(2) 0.0614(13) Uani 1 1 d . . . . .
H0AA H 1.0379 1.2964 0.1907 0.074 Uiso 1 1 calc R U . . .
C6 C 0.97227(18) 1.1723(3) 0.18772(16) 0.0337(8) Uani 1 1 d . . . . .
C7 C 0.98073(17) 1.1203(3) 0.13093(15) 0.0286(7) Uani 1 1 d . . . . .
C8 C 0.92518(16) 1.1265(3) 0.07869(14) 0.0262(7) Uani 1 1 d . . . . .
C9 C 0.85997(19) 1.1790(3) 0.07535(17) 0.0359(8) Uani 1 1 d . . . . .
H9 H 0.8472 1.2129 0.1072 0.043 Uiso 1 1 calc R U . . .
C10 C 0.82042(18) 1.1706(3) 0.01785(16) 0.0334(8) Uani 1 1 d . . . . .
H10 H 0.7755 1.1985 0.0026 0.040 Uiso 1 1 calc R U . . .
C11 C 0.85943(16) 1.1114(3) -0.01585(15) 0.0255(7) Uani 1 1 d . . . . .
C12 C 1.04394(16) 1.0686(3) 0.13362(14) 0.0253(7) Uani 1 1 d . . . . .
C13 C 1.10097(17) 1.0602(3) 0.18691(15) 0.0309(7) Uani 1 1 d . . . . .
H13 H 1.1028 1.0890 0.2249 0.037 Uiso 1 1 calc R U . . .
C14 C 1.15180(17) 1.0024(3) 0.17163(15) 0.0299(7) Uani 1 1 d . . . . .
H14 H 1.1954 0.9850 0.1972 0.036 Uiso 1 1 calc R U . . .
C15 C 1.12639(16) 0.9733(3) 0.10945(14) 0.0252(7) Uani 1 1 d . . . . .
C16 C 1.16448(16) 0.9138(3) 0.07682(15) 0.0260(7) Uani 1 1 d . . . . .
C17 C 1.23636(17) 0.8756(3) 0.11072(15) 0.0290(7) Uani 1 1 d . . . . .
C18 C 1.2444(2) 0.7962(3) 0.15460(17) 0.0392(9) Uani 1 1 d . . . . .
H18 H 1.2051 0.7677 0.1642 0.047 Uiso 1 1 calc R U . . .
C19 C 1.3110(2) 0.7588(4) 0.1844(2) 0.0515(11) Uani 1 1 d . . . . .
H19 H 1.3163 0.7058 0.2141 0.062 Uiso 1 1 calc R U . . .
C20 C 1.3688(2) 0.8004(4) 0.1698(2) 0.0559(12) Uani 1 1 d . . . . .
H20 H 1.4132 0.7741 0.1889 0.067 Uiso 1 1 calc R U . . .
C21 C 1.3615(2) 0.8801(4) 0.12752(19) 0.0519(11) Uani 1 1 d . . . . .
H21 H 1.4010 0.9088 0.1185 0.062 Uiso 1 1 calc R U . . .
C22 C 1.29535(18) 0.9186(3) 0.09788(17) 0.0390(9) Uani 1 1 d . . . . .
H22 H 1.2907 0.9734 0.0693 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6633(2) 0.4451(4) 0.0119(3) 0.0643(10) Uani 1 1 d . U . . .
H23 H 0.6224 0.4174 0.0190 0.077 Uiso 1 1 calc R U . . .
C24 C 0.7020(2) 0.4008(4) -0.0219(3) 0.0607(9) Uani 1 1 d . U . . .
H24 H 0.6923 0.3363 -0.0432 0.073 Uiso 1 1 calc R U . . .
N25 N 0.75728(16) 0.4656(3) -0.02010(14) 0.038 Uani 1 1 d . U . . .
N26 N 0.81845(15) 0.5540(2) -0.08970(13) 0.034 Uani 1 1 d . U . . .
C27 C 0.8167(3) 0.5635(5) -0.1486(2) 0.067 Uani 1 1 d . U . . .
H27 H 0.8124 0.5065 -0.1758 0.080 Uiso 1 1 calc R U . . .
C28 C 0.8220(3) 0.6684(5) -0.1626(2) 0.0659(9) Uani 1 1 d . U . . .
H28 H 0.8225 0.6973 -0.2001 0.079 Uiso 1 1 calc R U . . .
N29 N 0.88761(15) 0.4599(3) 0.00268(13) 0.033 Uani 1 1 d . U . . .
C30 C 0.9414(2) 0.3901(4) 0.0199(2) 0.057 Uani 1 1 d . U . . .
H30 H 0.9451 0.3243 0.0015 0.069 Uiso 1 1 calc R U . . .
C31 C 0.9889(3) 0.4315(4) 0.0681(2) 0.063 Uani 1 1 d . U . . .
H31 H 1.0312 0.4004 0.0890 0.075 Uiso 1 1 calc R U . . .
C32 C 0.57806(19) -0.2220(3) 0.23637(15) 0.0348(8) Uani 1 1 d . . . . .
H32 H 0.5370 -0.1869 0.2381 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6145(2) -0.2849(3) 0.28507(17) 0.0427(9) Uani 1 1 d . . . . .
H33 H 0.5973 -0.2919 0.3191 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6754(2) -0.3365(3) 0.28345(18) 0.0455(10) Uani 1 1 d . . . . .
H34 H 0.6991 -0.3789 0.3160 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7011(2) -0.3253(3) 0.23359(19) 0.0434(9) Uani 1 1 d . . . . .
H35 H 0.7426 -0.3596 0.2325 0.052 Uiso 1 1 calc R U . . .
C36 C 0.66521(18) -0.2630(3) 0.18467(16) 0.0355(8) Uani 1 1 d . . . . .
H36 H 0.6831 -0.2555 0.1511 0.043 Uiso 1 1 calc R U . . .
C37 C 0.60296(18) -0.2116(3) 0.18532(15) 0.0305(7) Uani 1 1 d . . . . .
C38 C 0.56529(17) -0.1472(3) 0.13065(14) 0.0276(7) Uani 1 1 d . . . . .
C39 C 0.54533(17) -0.2026(3) 0.07544(15) 0.0268(7) Uani 1 1 d . . . . .
C40 C 0.54852(19) -0.3170(3) 0.06942(15) 0.0311(7) Uani 1 1 d . . . . .
H40 H 0.5620 -0.3665 0.1009 0.037 Uiso 1 1 calc R U . . .
C41 C 0.52836(19) -0.3396(3) 0.00964(16) 0.0322(8) Uani 1 1 d . . . . .
H41 H 0.5248 -0.4078 -0.0078 0.039 Uiso 1 1 calc R U . . .
C42 C 0.51347(17) -0.2392(3) -0.02211(15) 0.0272(7) Uani 1 1 d . . . . .
C43 C 0.55552(17) -0.0374(3) 0.13649(14) 0.0267(7) Uani 1 1 d . . . . .
C44 C 0.5733(2) 0.0211(3) 0.19239(15) 0.0352(8) Uani 1 1 d . . . . .
H44 H 0.5952 -0.0069 0.2305 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5529(2) 0.1235(3) 0.18015(15) 0.0349(8) Uani 1 1 d . . . . .
H45 H 0.5561 0.1785 0.2084 0.042 Uiso 1 1 calc R U . . .
C46 C 0.52526(17) 0.1328(3) 0.11610(15) 0.0281(7) Uani 1 1 d . . . . .
C47 C 0.50479(18) 0.2294(3) 0.08512(15) 0.0293(7) Uani 1 1 d D . . . .
C48 C 0.5059(6) 0.3310(6) 0.1213(5) 0.0407(10) Uani 0.4901 1 d DG U P A 1
C49 C 0.5696(5) 0.3625(6) 0.1601(5) 0.0443(10) Uani 0.4901 1 d G U P A 1
H49 H 0.6097 0.3216 0.1628 0.053 Uiso 0.4901 1 calc R U P A 1
C50 C 0.5732(3) 0.4553(5) 0.1949(3) 0.0459(11) Uani 0.4901 1 d G U P A 1
H50 H 0.6158 0.4764 0.2209 0.055 Uiso 0.4901 1 calc R U P A 1
C51 C 0.5133(3) 0.5164(4) 0.1910(3) 0.0459(11) Uani 0.4901 1 d G U P A 1
H51 H 0.5157 0.5784 0.2143 0.055 Uiso 0.4901 1 calc R U P A 1
C52 C 0.4496(3) 0.4849(5) 0.1521(3) 0.0448(11) Uani 0.4901 1 d G U P A 1
H52 H 0.4095 0.5258 0.1495 0.054 Uiso 0.4901 1 calc R U P A 1
C53 C 0.4459(5) 0.3921(6) 0.1173(4) 0.0423(10) Uani 0.4901 1 d G U P A 1
H53 H 0.4033 0.3710 0.0913 0.051 Uiso 0.4901 1 calc R U P A 1
C54 C 0.90622(18) 0.7851(3) 0.03026(16) 0.0322(8) Uani 1 1 d . . . . .
C55 C 0.7511(2) 0.7873(3) 0.00929(18) 0.0406(9) Uani 1 1 d . . . . .
C56 C 0.8357(2) 0.6823(4) 0.1171(2) 0.0520(11) Uani 1 1 d . . . . .
C57 C 0.6551(4) 0.0970(8) 0.0382(4) 0.103(3) Uani 0.8628 1 d . U P B 1
H57A H 0.6438 0.1666 0.0200 0.155 Uiso 0.8628 1 calc R U P B 1
H57B H 0.7035 0.0809 0.0415 0.155 Uiso 0.8628 1 calc R U P B 1
H57C H 0.6472 0.0968 0.0780 0.155 Uiso 0.8628 1 calc R U P B 1
Cr1 Cr 0.82894(3) 0.67085(5) 0.02555(3) 0.03186(16) Uani 1 1 d . . . . .
Mn1 Mn 1.0000 1.0000 0.0000 0.02097(17) Uani 1 2 d S . P . .
Mn2 Mn 0.5000 0.0000 0.0000 0.02237(17) Uani 1 2 d S . P B .
N1 N 0.82355(17) 0.6540(3) -0.06460(15) 0.0419(7) Uani 1 1 d . U . . .
C2 C 0.8268(3) 0.7233(5) -0.1088(3) 0.071 Uani 1 1 d . U . . .
H2 H 0.8315 0.7975 -0.1040 0.086 Uiso 1 1 calc R U . . .
N3 N 0.90017(16) 0.5465(3) 0.04007(15) 0.0398(6) Uani 1 1 d . U . . .
C4 C 0.9622(2) 0.5295(4) 0.0804(2) 0.0504(8) Uani 1 1 d . U . . .
H4 H 0.9839 0.5762 0.1116 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6964(2) 0.5397(4) 0.0341(2) 0.0563(9) Uani 1 1 d . U . . .
H5 H 0.6809 0.5877 0.0590 0.068 Uiso 1 1 calc R U . . .
N6 N 0.75383(16) 0.5525(3) 0.01483(17) 0.0449(7) Uani 1 1 d . U . . .
N7 N 0.94828(16) 0.8476(2) 0.02753(14) 0.0347(7) Uani 1 1 d . . . . .
N8 N 0.7065(2) 0.8489(3) 0.0015(2) 0.0597(10) Uani 1 1 d . . . . .
N9 N 0.8373(2) 0.6894(5) 0.1677(2) 0.0801(15) Uani 1 1 d . . . . .
N10 N 1.06017(13) 1.0147(2) 0.08603(11) 0.0236(6) Uani 1 1 d . . . . .
N11 N 0.92431(13) 1.0856(2) 0.02214(12) 0.0247(6) Uani 1 1 d . . . . .
N12 N 0.52109(14) -0.1558(2) 0.01898(12) 0.0256(6) Uani 1 1 d . . . . .
N13 N 0.52643(14) 0.0330(2) 0.08951(12) 0.0246(6) Uani 1 1 d . . . . .
O1 O 0.61349(13) 0.0208(2) 0.00292(12) 0.038 Uani 1 1 d . . . . .
O0AA O 0.6752(10) 0.1886(16) 0.0799(9) 0.041(4) Uani 0.1372 1 d . U P C 2
C48A C 0.4990(6) 0.3297(5) 0.1203(5) 0.0405(10) Uani 0.5099 1 d DG U P A 2
C49A C 0.5565(4) 0.3815(6) 0.1582(4) 0.0436(10) Uani 0.5099 1 d G U P A 2
H49A H 0.6012 0.3524 0.1641 0.052 Uiso 0.5099 1 calc R U P A 2
C50A C 0.5472(3) 0.4766(5) 0.1872(3) 0.0450(11) Uani 0.5099 1 d G U P A 2
H50A H 0.5856 0.5113 0.2125 0.054 Uiso 0.5099 1 calc R U P A 2
C51A C 0.4804(3) 0.5200(4) 0.1783(3) 0.0457(11) Uani 0.5099 1 d G U P A 2
H51A H 0.4741 0.5837 0.1977 0.055 Uiso 0.5099 1 calc R U P A 2
C52A C 0.4229(3) 0.4682(5) 0.1404(3) 0.0453(11) Uani 0.5099 1 d G U P A 2
H52A H 0.3782 0.4973 0.1345 0.054 Uiso 0.5099 1 calc R U P A 2
C53A C 0.4322(5) 0.3731(6) 0.1114(4) 0.0428(10) Uani 0.5099 1 d G U P A 2
H53A H 0.3937 0.3384 0.0861 0.051 Uiso 0.5099 1 calc R U P A 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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'
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
N29 B1 N25 107.9(3) . .
N29 B1 N26 107.2(3) . .
N25 B1 N26 107.1(3) . .
N29 B1 H1 111.5 . .
N25 B1 H1 111.5 . .
N26 B1 H1 111.5 . .
C6 C1 C2AA 120.7(5) . .
C6 C1 H1A 119.6 . .
C2AA C1 H1A 119.6 . .
C3 C2AA C1 121.2(5) . .
C3 C2AA H2AA 119.4 . .
C1 C2AA H2AA 119.4 . .
C1AA C3 C2AA 118.5(4) . .
C1AA C3 H3 120.7 . .
C2AA C3 H3 120.7 . .
C3 C1AA C0AA 121.5(5) . .
C3 C1AA H1AA 119.3 . .
C0AA C1AA H1AA 119.3 . .
C6 C0AA C1AA 121.2(5) . .
C6 C0AA H0AA 119.4 . .
C1AA C0AA H0AA 119.4 . .
C0AA C6 C1 116.6(4) . .
C0AA C6 C7 122.0(4) . .
C1 C6 C7 121.2(4) . .
C12 C7 C8 123.9(3) . .
C12 C7 C6 117.7(3) . .
C8 C7 C6 118.3(3) . .
N11 C8 C7 126.2(3) . .
N11 C8 C9 109.2(3) . .
C7 C8 C9 124.5(3) . .
C10 C9 C8 107.5(3) . .
C10 C9 H9 126.3 . .
C8 C9 H9 126.3 . .
C9 C10 C11 108.0(3) . .
C9 C10 H10 126.0 . .
C11 C10 H10 126.0 . .
C16 C11 N11 126.3(3) 3_775 .
C16 C11 C10 124.7(3) 3_775 .
N11 C11 C10 108.9(3) . .
N10 C12 C7 125.4(3) . .
N10 C12 C13 109.9(3) . .
C7 C12 C13 124.7(3) . .
C14 C13 C12 106.9(3) . .
C14 C13 H13 126.5 . .
C12 C13 H13 126.5 . .
C13 C14 C15 107.6(3) . .
C13 C14 H14 126.2 . .
C15 C14 H14 126.2 . .
N10 C15 C16 125.4(3) . .
N10 C15 C14 110.0(3) . .
C16 C15 C14 124.6(3) . .
C11 C16 C15 124.5(3) 3_775 .
C11 C16 C17 118.2(3) 3_775 .
C15 C16 C17 117.4(3) . .
C22 C17 C18 119.1(3) . .
C22 C17 C16 120.2(3) . .
C18 C17 C16 120.6(3) . .
C17 C18 C19 120.3(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 119.7(4) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C21 C20 C19 120.4(4) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 120.3(4) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C17 C22 C21 120.1(4) . .
C17 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C5 105.9(4) . .
C24 C23 H23 127.0 . .
C5 C23 H23 127.0 . .
C23 C24 N25 108.6(4) . .
C23 C24 H24 125.7 . .
N25 C24 H24 125.7 . .
C24 N25 N6 109.1(4) . .
C24 N25 B1 131.4(4) . .
N6 N25 B1 119.4(3) . .
C27 N26 N1 108.7(4) . .
C27 N26 B1 132.0(4) . .
N1 N26 B1 119.2(3) . .
N26 C27 C28 109.8(5) . .
N26 C27 H27 125.1 . .
C28 C27 H27 125.1 . .
C27 C28 C2 104.8(5) . .
C27 C28 H28 127.6 . .
C2 C28 H28 127.6 . .
C30 N29 N3 109.1(3) . .
C30 N29 B1 131.0(4) . .
N3 N29 B1 119.8(3) . .
C31 C30 N29 108.6(5) . .
C31 C30 H30 125.7 . .
N29 C30 H30 125.7 . .
C30 C31 C4 106.3(5) . .
C30 C31 H31 126.9 . .
C4 C31 H31 126.9 . .
C37 C32 C33 120.0(3) . .
C37 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.8(4) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C35 C34 C33 119.6(3) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 120.1(4) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C37 C36 C35 120.8(4) . .
C37 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C32 C37 C36 118.6(3) . .
C32 C37 C38 122.7(3) . .
C36 C37 C38 118.7(3) . .
C43 C38 C39 123.8(3) . .
C43 C38 C37 119.6(3) . .
C39 C38 C37 116.5(3) . .
N12 C39 C38 125.5(3) . .
N12 C39 C40 110.0(3) . .
C38 C39 C40 124.5(3) . .
C41 C40 C39 107.2(3) . .
C41 C40 H40 126.4 . .
C39 C40 H40 126.4 . .
C40 C41 C42 107.3(3) . .
C40 C41 H41 126.4 . .
C42 C41 H41 126.4 . .
N12 C42 C47 126.1(3) . 3_655
N12 C42 C41 109.8(3) . .
C47 C42 C41 124.1(3) 3_655 .
N13 C43 C38 125.8(3) . .
N13 C43 C44 108.9(3) . .
C38 C43 C44 125.2(3) . .
C45 C44 C43 107.8(3) . .
C45 C44 H44 126.1 . .
C43 C44 H44 126.1 . .
C44 C45 C46 107.7(3) . .
C44 C45 H45 126.2 . .
C46 C45 H45 126.2 . .
N13 C46 C47 125.7(3) . .
N13 C46 C45 109.4(3) . .
C47 C46 C45 124.8(3) . .
C42 C47 C46 124.0(3) 3_655 .
C42 C47 C48A 116.4(5) 3_655 .
C46 C47 C48A 119.6(5) . .
C42 C47 C48 117.1(5) 3_655 .
C46 C47 C48 118.8(5) . .
C49 C48 C53 120.0 . .
C49 C48 C47 117.8(7) . .
C53 C48 C47 122.2(7) . .
C48 C49 C50 120.0 . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C48 120.0 . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
N7 C54 Cr1 174.0(3) . .
N8 C55 Cr1 177.1(4) . .
N9 C56 Cr1 177.8(4) . .
O1 C57 H57A 109.5 . .
O1 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O1 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N1 Cr1 N3 86.40(13) . .
N1 Cr1 N6 87.88(14) . .
N3 Cr1 N6 85.67(13) . .
N1 Cr1 C56 177.97(17) . .
N3 Cr1 C56 91.71(16) . .
N6 Cr1 C56 91.26(16) . .
N1 Cr1 C54 87.93(14) . .
N3 Cr1 C54 92.41(13) . .
N6 Cr1 C54 175.49(15) . .
C56 Cr1 C54 92.88(16) . .
N1 Cr1 C55 92.98(15) . .
N3 Cr1 C55 175.60(14) . .
N6 Cr1 C55 89.95(14) . .
C56 Cr1 C55 88.86(17) . .
C54 Cr1 C55 91.92(15) . .
N11 Mn1 N11 180.0 . 3_775
N11 Mn1 N10 89.64(10) . .
N11 Mn1 N10 90.37(10) 3_775 .
N11 Mn1 N10 90.36(10) . 3_775
N11 Mn1 N10 89.63(10) 3_775 3_775
N10 Mn1 N10 180.00(14) . 3_775
N11 Mn1 N7 92.72(11) . 3_775
N11 Mn1 N7 87.28(11) 3_775 3_775
N10 Mn1 N7 90.07(11) . 3_775
N10 Mn1 N7 89.93(11) 3_775 3_775
N11 Mn1 N7 87.28(11) . .
N11 Mn1 N7 92.72(11) 3_775 .
N10 Mn1 N7 89.93(11) . .
N10 Mn1 N7 90.07(11) 3_775 .
N7 Mn1 N7 180.0 3_775 .
N12 Mn2 N12 180.0 . 3_655
N12 Mn2 N13 89.64(11) . .
N12 Mn2 N13 90.36(11) 3_655 .
N12 Mn2 N13 90.36(11) . 3_655
N12 Mn2 N13 89.64(11) 3_655 3_655
N13 Mn2 N13 180.0 . 3_655
N12 Mn2 O1 87.44(10) . .
N12 Mn2 O1 92.55(10) 3_655 .
N13 Mn2 O1 87.53(10) . .
N13 Mn2 O1 92.47(10) 3_655 .
N12 Mn2 O1 92.55(10) . 3_655
N12 Mn2 O1 87.45(10) 3_655 3_655
N13 Mn2 O1 92.47(10) . 3_655
N13 Mn2 O1 87.54(10) 3_655 3_655
O1 Mn2 O1 180.0 . 3_655
C2 N1 N26 106.4(4) . .
C2 N1 Cr1 133.8(3) . .
N26 N1 Cr1 119.7(2) . .
N1 C2 C28 110.3(5) . .
N1 C2 H2 124.9 . .
C28 C2 H2 124.9 . .
C4 N3 N29 106.8(3) . .
C4 N3 Cr1 133.8(3) . .
N29 N3 Cr1 119.4(2) . .
N3 C4 C31 109.1(4) . .
N3 C4 H4 125.4 . .
C31 C4 H4 125.4 . .
N6 C5 C23 110.2(5) . .
N6 C5 H5 124.9 . .
C23 C5 H5 124.9 . .
C5 N6 N25 106.2(4) . .
C5 N6 Cr1 134.3(3) . .
N25 N6 Cr1 119.5(2) . .
C54 N7 Mn1 160.5(3) . .
C15 N10 C12 105.6(3) . .
C15 N10 Mn1 126.9(2) . .
C12 N10 Mn1 127.5(2) . .
C11 N11 C8 106.3(3) . .
C11 N11 Mn1 126.5(2) . .
C8 N11 Mn1 127.1(2) . .
C42 N12 C39 105.5(3) . .
C42 N12 Mn2 126.8(2) . .
C39 N12 Mn2 127.6(2) . .
C46 N13 C43 106.1(3) . .
C46 N13 Mn2 126.8(2) . .
C43 N13 Mn2 126.9(2) . .
C57 O1 Mn2 122.6(4) . .
C49A C48A C53A 120.0 . .
C49A C48A C47 123.4(6) . .
C53A C48A C47 116.5(6) . .
C50A C49A C48A 120.0 . .
C50A C49A H49A 120.0 . .
C48A C49A H49A 120.0 . .
C51A C50A C49A 120.0 . .
C51A C50A H50A 120.0 . .
C49A C50A H50A 120.0 . .
C50A C51A C52A 120.0 . .
C50A C51A H51A 120.0 . .
C52A C51A H51A 120.0 . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C52A C53A C48A 120.0 . .
C52A C53A H53A 120.0 . .
C48A C53A H53A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N29 1.533(5) .
B1 N25 1.546(6) .
B1 N26 1.550(6) .
B1 H1 0.9800 .
C1 C6 1.381(6) .
C1 C2AA 1.391(6) .
C1 H1A 0.9300 .
C2AA C3 1.348(8) .
C2AA H2AA 0.9300 .
C3 C1AA 1.347(8) .
C3 H3 0.9300 .
C1AA C0AA 1.378(7) .
C1AA H1AA 0.9300 .
C0AA C6 1.377(6) .
C0AA H0AA 0.9300 .
C6 C7 1.496(5) .
C7 C12 1.391(5) .
C7 C8 1.393(5) .
C8 N11 1.383(4) .
C8 C9 1.428(5) .
C9 C10 1.343(5) .
C9 H9 0.9300 .
C10 C11 1.428(5) .
C10 H10 0.9300 .
C11 C16 1.382(5) 3_775
C11 N11 1.383(4) .
C12 N10 1.383(4) .
C12 C13 1.427(4) .
C13 C14 1.353(5) .
C13 H13 0.9300 .
C14 C15 1.422(5) .
C14 H14 0.9300 .
C15 N10 1.376(4) .
C15 C16 1.401(5) .
C16 C11 1.382(5) 3_775
C16 C17 1.504(4) .
C17 C22 1.382(5) .
C17 C18 1.384(5) .
C18 C19 1.392(5) .
C18 H18 0.9300 .
C19 C20 1.371(6) .
C19 H19 0.9300 .
C20 C21 1.364(7) .
C20 H20 0.9300 .
C21 C22 1.388(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.339(8) .
C23 C5 1.374(7) .
C23 H23 0.9300 .
C24 N25 1.349(5) .
C24 H24 0.9300 .
N25 N6 1.354(5) .
N26 C27 1.341(6) .
N26 N1 1.361(4) .
C27 C28 1.351(7) .
C27 H27 0.9300 .
C28 C2 1.387(8) .
C28 H28 0.9300 .
N29 C30 1.347(6) .
N29 N3 1.354(5) .
C30 C31 1.346(7) .
C30 H30 0.9300 .
C31 C4 1.384(7) .
C31 H31 0.9300 .
C32 C37 1.386(5) .
C32 C33 1.393(5) .
C32 H32 0.9300 .
C33 C34 1.373(6) .
C33 H33 0.9300 .
C34 C35 1.370(6) .
C34 H34 0.9300 .
C35 C36 1.390(5) .
C35 H35 0.9300 .
C36 C37 1.389(5) .
C36 H36 0.9300 .
C37 C38 1.503(4) .
C38 C43 1.388(5) .
C38 C39 1.398(5) .
C39 N12 1.379(4) .
C39 C40 1.430(5) .
C40 C41 1.347(5) .
C40 H40 0.9300 .
C41 C42 1.433(5) .
C41 H41 0.9300 .
C42 N12 1.379(4) .
C42 C47 1.393(5) 3_655
C43 N13 1.386(4) .
C43 C44 1.429(5) .
C44 C45 1.341(5) .
C44 H44 0.9300 .
C45 C46 1.424(5) .
C45 H45 0.9300 .
C46 N13 1.383(4) .
C46 C47 1.397(5) .
C47 C42 1.393(5) 3_655
C47 C48A 1.502(5) .
C47 C48 1.505(5) .
C48 C49 1.3900 .
C48 C53 1.3900 .
C49 C50 1.3900 .
C49 H49 0.9300 .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 N7 1.151(5) .
C54 Cr1 2.066(4) .
C55 N8 1.145(5) .
C55 Cr1 2.071(4) .
C56 N9 1.150(6) .
C56 Cr1 2.064(5) .
C57 O1 1.367(8) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
Cr1 N1 2.043(3) .
Cr1 N3 2.056(3) .
Cr1 N6 2.056(3) .
Mn1 N11 2.005(3) .
Mn1 N11 2.005(3) 3_775
Mn1 N10 2.018(3) .
Mn1 N10 2.018(3) 3_775
Mn1 N7 2.315(3) 3_775
Mn1 N7 2.315(3) .
Mn2 N12 2.002(3) .
Mn2 N12 2.002(3) 3_655
Mn2 N13 2.013(3) .
Mn2 N13 2.013(3) 3_655
Mn2 O1 2.241(2) .
Mn2 O1 2.241(2) 3_655
N1 C2 1.339(7) .
C2 H2 0.9300 .
N3 C4 1.341(5) .
C4 H4 0.9300 .
C5 N6 1.330(5) .
C5 H5 0.9300 .
C48A C49A 1.3900 .
C48A C53A 1.3900 .
C49A C50A 1.3900 .
C49A H49A 0.9300 .
C50A C51A 1.3900 .
C50A H50A 0.9300 .
C51A C52A 1.3900 .
C51A H51A 0.9300 .
C52A C53A 1.3900 .
C52A H52A 0.9300 .
C53A H53A 0.9300 .
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
_geom_torsion_site_symmetry_4
C6 C1 C2AA C3 -1.5(8) . .
C1 C2AA C3 C1AA -1.9(8) . .
C2AA C3 C1AA C0AA 2.3(9) . .
C3 C1AA C0AA C6 0.7(9) . .
C1AA C0AA C6 C1 -3.9(7) . .
C1AA C0AA C6 C7 -179.2(5) . .
C2AA C1 C6 C0AA 4.3(7) . .
C2AA C1 C6 C7 179.6(4) . .
C0AA C6 C7 C12 71.2(5) . .
C1 C6 C7 C12 -103.9(4) . .
C0AA C6 C7 C8 -108.8(5) . .
C1 C6 C7 C8 76.2(5) . .
C12 C7 C8 N11 -1.5(6) . .
C6 C7 C8 N11 178.5(3) . .
C12 C7 C8 C9 179.8(3) . .
C6 C7 C8 C9 -0.2(5) . .
N11 C8 C9 C10 -0.3(4) . .
C7 C8 C9 C10 178.6(3) . .
C8 C9 C10 C11 0.8(4) . .
C9 C10 C11 C16 179.7(3) . 3_775
C9 C10 C11 N11 -1.1(4) . .
C8 C7 C12 N10 -1.4(6) . .
C6 C7 C12 N10 178.7(3) . .
C8 C7 C12 C13 -179.1(3) . .
C6 C7 C12 C13 0.9(5) . .
N10 C12 C13 C14 0.5(4) . .
C7 C12 C13 C14 178.6(3) . .
C12 C13 C14 C15 -0.9(4) . .
C13 C14 C15 N10 1.0(4) . .
C13 C14 C15 C16 179.3(3) . .
N10 C15 C16 C11 0.2(5) . 3_775
C14 C15 C16 C11 -177.8(3) . 3_775
N10 C15 C16 C17 179.9(3) . .
C14 C15 C16 C17 2.0(5) . .
C11 C16 C17 C22 68.4(5) 3_775 .
C15 C16 C17 C22 -111.3(4) . .
C11 C16 C17 C18 -110.9(4) 3_775 .
C15 C16 C17 C18 69.4(4) . .
C22 C17 C18 C19 -1.3(6) . .
C16 C17 C18 C19 178.0(4) . .
C17 C18 C19 C20 -0.5(7) . .
C18 C19 C20 C21 1.7(8) . .
C19 C20 C21 C22 -1.2(8) . .
C18 C17 C22 C21 1.8(6) . .
C16 C17 C22 C21 -177.4(4) . .
C20 C21 C22 C17 -0.6(7) . .
C5 C23 C24 N25 0.6(6) . .
C23 C24 N25 N6 -0.5(5) . .
C23 C24 N25 B1 178.0(4) . .
N29 B1 N25 C24 -122.9(5) . .
N26 B1 N25 C24 122.0(5) . .
N29 B1 N25 N6 55.6(5) . .
N26 B1 N25 N6 -59.5(4) . .
N29 B1 N26 C27 119.6(5) . .
N25 B1 N26 C27 -124.8(5) . .
N29 B1 N26 N1 -56.4(4) . .
N25 B1 N26 N1 59.2(4) . .
N1 N26 C27 C28 1.3(5) . .
B1 N26 C27 C28 -175.0(4) . .
N26 C27 C28 C2 -0.4(6) . .
N25 B1 N29 C30 122.9(4) . .
N26 B1 N29 C30 -122.0(4) . .
N25 B1 N29 N3 -56.3(4) . .
N26 B1 N29 N3 58.7(4) . .
N3 N29 C30 C31 -0.3(5) . .
B1 N29 C30 C31 -179.6(4) . .
N29 C30 C31 C4 0.3(6) . .
C37 C32 C33 C34 0.5(6) . .
C32 C33 C34 C35 0.6(6) . .
C33 C34 C35 C36 -0.7(6) . .
C34 C35 C36 C37 -0.3(6) . .
C33 C32 C37 C36 -1.5(6) . .
C33 C32 C37 C38 178.5(4) . .
C35 C36 C37 C32 1.4(6) . .
C35 C36 C37 C38 -178.6(3) . .
C32 C37 C38 C43 61.9(5) . .
C36 C37 C38 C43 -118.2(4) . .
C32 C37 C38 C39 -121.5(4) . .
C36 C37 C38 C39 58.4(4) . .
C43 C38 C39 N12 7.9(5) . .
C37 C38 C39 N12 -168.6(3) . .
C43 C38 C39 C40 -173.4(3) . .
C37 C38 C39 C40 10.1(5) . .
N12 C39 C40 C41 1.8(4) . .
C38 C39 C40 C41 -177.1(3) . .
C39 C40 C41 C42 0.9(4) . .
C40 C41 C42 N12 -3.2(4) . .
C40 C41 C42 C47 175.8(3) . 3_655
C39 C38 C43 N13 -1.3(5) . .
C37 C38 C43 N13 175.1(3) . .
C39 C38 C43 C44 178.0(3) . .
C37 C38 C43 C44 -5.6(5) . .
N13 C43 C44 C45 2.5(4) . .
C38 C43 C44 C45 -176.8(3) . .
C43 C44 C45 C46 -3.0(4) . .
C44 C45 C46 N13 2.5(4) . .
C44 C45 C46 C47 -173.5(3) . .
N13 C46 C47 C42 -4.1(6) . 3_655
C45 C46 C47 C42 171.3(3) . 3_655
N13 C46 C47 C48A 173.6(6) . .
C45 C46 C47 C48A -11.0(7) . .
N13 C46 C47 C48 179.3(6) . .
C45 C46 C47 C48 -5.3(7) . .
C42 C47 C48 C49 -117.7(5) 3_655 .
C46 C47 C48 C49 59.2(7) . .
C42 C47 C48 C53 63.0(8) 3_655 .
C46 C47 C48 C53 -120.2(5) . .
C53 C48 C49 C50 0.0 . .
C47 C48 C49 C50 -179.4(9) . .
C48 C49 C50 C51 0.0 . .
C49 C50 C51 C52 0.0 . .
C50 C51 C52 C53 0.0 . .
C51 C52 C53 C48 0.0 . .
C49 C48 C53 C52 0.0 . .
C47 C48 C53 C52 179.4(9) . .
C27 N26 N1 C2 -1.7(5) . .
B1 N26 N1 C2 175.2(4) . .
C27 N26 N1 Cr1 -179.1(3) . .
B1 N26 N1 Cr1 -2.3(4) . .
N26 N1 C2 C28 1.4(5) . .
Cr1 N1 C2 C28 178.4(3) . .
C27 C28 C2 N1 -0.7(6) . .
C30 N29 N3 C4 0.1(4) . .
B1 N29 N3 C4 179.5(3) . .
C30 N29 N3 Cr1 178.8(3) . .
B1 N29 N3 Cr1 -1.8(4) . .
N29 N3 C4 C31 0.1(5) . .
Cr1 N3 C4 C31 -178.3(3) . .
C30 C31 C4 N3 -0.3(6) . .
C24 C23 C5 N6 -0.5(6) . .
C23 C5 N6 N25 0.2(5) . .
C23 C5 N6 Cr1 178.3(3) . .
C24 N25 N6 C5 0.2(5) . .
B1 N25 N6 C5 -178.6(4) . .
C24 N25 N6 Cr1 -178.2(3) . .
B1 N25 N6 Cr1 3.0(5) . .
C16 C15 N10 C12 -178.9(3) . .
C14 C15 N10 C12 -0.7(4) . .
C16 C15 N10 Mn1 0.9(5) . .
C14 C15 N10 Mn1 179.1(2) . .
C7 C12 N10 C15 -177.9(3) . .
C13 C12 N10 C15 0.1(4) . .
C7 C12 N10 Mn1 2.3(5) . .
C13 C12 N10 Mn1 -179.7(2) . .
C16 C11 N11 C8 -179.9(3) 3_775 .
C10 C11 N11 C8 0.9(4) . .
C16 C11 N11 Mn1 -2.4(5) 3_775 .
C10 C11 N11 Mn1 178.5(2) . .
C7 C8 N11 C11 -179.2(3) . .
C9 C8 N11 C11 -0.4(4) . .
C7 C8 N11 Mn1 3.2(5) . .
C9 C8 N11 Mn1 -177.9(2) . .
C47 C42 N12 C39 -174.8(3) 3_655 .
C41 C42 N12 C39 4.2(4) . .
C47 C42 N12 Mn2 5.8(5) 3_655 .
C41 C42 N12 Mn2 -175.1(2) . .
C38 C39 N12 C42 175.2(3) . .
C40 C39 N12 C42 -3.7(4) . .
C38 C39 N12 Mn2 -5.5(5) . .
C40 C39 N12 Mn2 175.6(2) . .
C47 C46 N13 C43 175.1(3) . .
C45 C46 N13 C43 -0.9(4) . .
C47 C46 N13 Mn2 0.5(5) . .
C45 C46 N13 Mn2 -175.5(2) . .
C38 C43 N13 C46 178.4(3) . .
C44 C43 N13 C46 -0.9(4) . .
C38 C43 N13 Mn2 -7.0(5) . .
C44 C43 N13 Mn2 173.6(2) . .
C42 C47 C48A C49A -113.9(6) 3_655 .
C46 C47 C48A C49A 68.2(7) . .
C42 C47 C48A C53A 63.3(7) 3_655 .
C46 C47 C48A C53A -114.6(5) . .
C53A C48A C49A C50A 0.0 . .
C47 C48A C49A C50A 177.2(9) . .
C48A C49A C50A C51A 0.0 . .
C49A C50A C51A C52A 0.0 . .
C50A C51A C52A C53A 0.0 . .
C51A C52A C53A C48A 0.0 . .
C49A C48A C53A C52A 0.0 . .
C47 C48A C53A C52A -177.4(8) . .
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 0.215 -0.303 0.328 190 37 ' '
2 0.215 -0.198 0.828 190 37 ' '
3 0.785 0.197 0.172 190 37 ' '
4 0.785 0.302 0.672 190 37 ' '
5 0.906 0.217 0.400 7 0 ' '
6 0.906 0.283 0.900 7 0 ' '
7 0.094 0.717 0.100 7 1 ' '
8 0.094 0.783 0.600 7 1 ' '
