#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316445.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_4316445
loop_
_publ_author_name
'Yu Ma'
'Xiu-Bing Li'
'Xiu-Chun Yi'
'Qin-Xiang Jia'
'En-Qing Gao'
'Cai-Ming Liu'
_publ_contact_author_address
;
Department of Chemistry,
East China Normal University,
Shanghai 200062, China.
;
_publ_contact_author_email       eqgao@chem.ecnu.edu.cn
_publ_contact_author_fax         86-21-62233404
_publ_contact_author_name        'En-Qing Gao'
_publ_contact_author_phone       86-21-62233404
_publ_section_title
;
 Novel Three-Dimensional Metal-Azide Network Induced by a Bipyridine-Based
 Zwitterionic Monocarboxylate Ligand: Structures and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8092
_journal_page_last               8098
_journal_paper_doi               10.1021/ic1011633
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C48 H52 Mn6 N44 O14'
_chemical_formula_weight         1798.98
_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
_cell_angle_alpha                81.932(6)
_cell_angle_beta                 88.500(6)
_cell_angle_gamma                85.318(7)
_cell_formula_units_Z            2
_cell_length_a                   10.979(2)
_cell_length_b                   15.309(3)
_cell_length_c                   21.552(4)
_cell_measurement_reflns_used    1192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.97
_cell_measurement_theta_min      2.30
_cell_volume                     3574.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41560
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.8962
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         13854
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0600
_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)+(0.0879P)²+2.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                9088
_reflns_number_total             13854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011633_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3574.2(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4316445
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.59491(7) 0.86296(5) 0.75824(3) 0.02787(19) Uani 1 1 d . . .
Mn2 Mn 0.45525(7) 0.84949(5) 0.60882(3) 0.02876(19) Uani 1 1 d . . .
Mn3 Mn 0.60393(6) 0.62443(5) 0.24259(3) 0.02610(19) Uani 1 1 d . . .
Mn4 Mn 0.46903(6) 0.65438(5) 0.39610(3) 0.02596(18) Uani 1 1 d . . .
Mn5 Mn 0.94346(7) 0.54097(6) 0.87836(3) 0.0372(2) Uani 1 1 d . . .
Mn6 Mn 1.05720(9) 0.16625(7) 0.95319(4) 0.0493(3) Uani 1 1 d . . .
C1 C 0.3848(4) 0.7398(4) 0.7302(2) 0.0339(12) Uani 1 1 d . . .
C2 C 0.3172(5) 0.6631(4) 0.7642(2) 0.0365(13) Uani 1 1 d . . .
H2A H 0.2297 0.6771 0.7606 0.044 Uiso 1 1 calc R . .
H2B H 0.3385 0.6101 0.7450 0.044 Uiso 1 1 calc R . .
C3 C 0.2690(5) 0.6713(4) 0.8768(2) 0.0430(14) Uani 1 1 d . . .
H3A H 0.1898 0.6937 0.8662 0.052 Uiso 1 1 calc R . .
C4 C 0.4624(5) 0.6136(4) 0.8473(2) 0.0391(14) Uani 1 1 d . . .
H4A H 0.5144 0.5955 0.8160 0.047 Uiso 1 1 calc R . .
C5 C 0.3065(5) 0.6618(4) 0.9377(2) 0.0501(17) Uani 1 1 d . . .
H5A H 0.2511 0.6765 0.9687 0.060 Uiso 1 1 calc R . .
C6 C 0.5059(5) 0.6038(4) 0.9070(2) 0.0332(12) Uani 1 1 d . . .
H6A H 0.5852 0.5804 0.9162 0.040 Uiso 1 1 calc R . .
C7 C 0.4248(5) 0.6308(3) 0.9542(2) 0.0318(12) Uani 1 1 d . . .
C8 C 0.4664(4) 0.6235(4) 1.0198(2) 0.0342(12) Uani 1 1 d . . .
C9 C 0.3863(4) 0.6146(4) 1.0697(2) 0.0367(13) Uani 1 1 d . . .
H9A H 0.3038 0.6110 1.0624 0.044 Uiso 1 1 calc R . .
C10 C 0.5901(5) 0.6266(4) 1.03364(19) 0.0372(13) Uani 1 1 d . . .
H10A H 0.6485 0.6336 1.0017 0.045 Uiso 1 1 calc R . .
C11 C 0.4258(5) 0.6109(4) 1.1318(2) 0.0355(13) Uani 1 1 d . . .
H11A H 0.3686 0.6064 1.1645 0.043 Uiso 1 1 calc R . .
C12 C 0.6238(5) 0.6191(4) 1.09648(19) 0.0366(13) Uani 1 1 d . . .
H12A H 0.7066 0.6177 1.1050 0.044 Uiso 1 1 calc R . .
C13 C -0.4015(5) 0.9924(4) 0.3101(2) 0.0332(12) Uani 1 1 d . . .
C14 C -0.3492(5) 0.8992(4) 0.3213(3) 0.0410(14) Uani 1 1 d . . .
H14A H -0.4112 0.8627 0.3413 0.049 Uiso 1 1 calc R . .
H14B H -0.3285 0.8796 0.2812 0.049 Uiso 1 1 calc R . .
C15 C -0.2504(5) 0.8912(4) 0.4214(2) 0.0457(15) Uani 1 1 d . . .
H15A H -0.3274 0.8997 0.4396 0.055 Uiso 1 1 calc R . .
C16 C -0.1315(6) 0.8716(6) 0.3374(3) 0.072(2) Uani 1 1 d . . .
H16A H -0.1227 0.8687 0.2947 0.087 Uiso 1 1 calc R . .
C17 C -0.1486(6) 0.8849(5) 0.4577(3) 0.063(2) Uani 1 1 d . . .
H17A H -0.1584 0.8893 0.5001 0.076 Uiso 1 1 calc R . .
C18 C -0.0324(7) 0.8613(6) 0.3720(3) 0.084(3) Uani 1 1 d . . .
H18A H 0.0423 0.8457 0.3536 0.101 Uiso 1 1 calc R . .
C19 C -0.0357(6) 0.8728(6) 0.4340(3) 0.068(2) Uani 1 1 d . . .
C20 C 0.0765(6) 0.8749(6) 0.4736(3) 0.072(2) Uani 1 1 d . . .
C21 C 0.0685(6) 0.8718(6) 0.5379(3) 0.074(2) Uani 1 1 d . . .
H21A H -0.0077 0.8744 0.5577 0.089 Uiso 1 1 calc R . .
C22 C 0.1888(5) 0.8839(4) 0.4475(2) 0.0449(15) Uani 1 1 d . . .
H22A H 0.1975 0.8953 0.4041 0.054 Uiso 1 1 calc R . .
C23 C 0.1724(6) 0.8649(5) 0.5725(3) 0.0562(17) Uani 1 1 d . . .
H23A H 0.1647 0.8591 0.6159 0.067 Uiso 1 1 calc R . .
C24 C 0.2907(5) 0.8764(4) 0.4844(2) 0.0397(13) Uani 1 1 d . . .
H24A H 0.3672 0.8787 0.4649 0.048 Uiso 1 1 calc R . .
C25 C -0.4219(5) 0.5007(4) 0.6817(2) 0.0324(12) Uani 1 1 d . . .
C26 C -0.3569(5) 0.5830(4) 0.6788(2) 0.0339(12) Uani 1 1 d . . .
H26A H -0.4129 0.6326 0.6623 0.041 Uiso 1 1 calc R . .
H26B H -0.3382 0.5909 0.7213 0.041 Uiso 1 1 calc R . .
C27 C -0.1394(5) 0.5869(4) 0.6678(2) 0.0440(14) Uani 1 1 d . . .
H27A H -0.1374 0.5831 0.7112 0.053 Uiso 1 1 calc R . .
C28 C -0.2517(5) 0.5930(4) 0.5800(2) 0.0381(13) Uani 1 1 d . . .
H28A H -0.3276 0.5915 0.5622 0.046 Uiso 1 1 calc R . .
C29 C -0.0294(5) 0.5916(5) 0.6331(2) 0.0559(19) Uani 1 1 d . . .
H29A H 0.0451 0.5873 0.6533 0.067 Uiso 1 1 calc R . .
C30 C -0.1463(4) 0.6010(4) 0.5414(2) 0.0408(14) Uani 1 1 d . . .
H30A H -0.1520 0.6050 0.4981 0.049 Uiso 1 1 calc R . .
C31 C -0.0341(5) 0.6029(4) 0.5692(2) 0.0431(14) Uani 1 1 d . . .
C32 C 0.0796(5) 0.6195(5) 0.5307(2) 0.0493(17) Uani 1 1 d . . .
C33 C 0.1941(5) 0.6279(4) 0.5591(2) 0.0429(14) Uani 1 1 d . . .
H33A H 0.2008 0.6248 0.6023 0.051 Uiso 1 1 calc R . .
C34 C 0.0779(4) 0.6282(5) 0.4661(2) 0.0516(18) Uani 1 1 d . . .
H34A H 0.0056 0.6236 0.4456 0.062 Uiso 1 1 calc R . .
C35 C 0.2924(5) 0.6407(4) 0.5201(2) 0.0354(12) Uani 1 1 d . . .
H35A H 0.3668 0.6440 0.5390 0.042 Uiso 1 1 calc R . .
C36 C 0.1854(5) 0.6441(4) 0.4316(2) 0.0457(15) Uani 1 1 d . . .
H36A H 0.1822 0.6517 0.3881 0.055 Uiso 1 1 calc R . .
C37 C 0.3890(5) 0.7658(4) 0.2749(2) 0.0338(12) Uani 1 1 d . . .
C38 C 0.3357(6) 0.8547(4) 0.2428(2) 0.0390(13) Uani 1 1 d . . .
H38A H 0.2476 0.8594 0.2484 0.047 Uiso 1 1 calc R . .
H38B H 0.3684 0.9021 0.2611 0.047 Uiso 1 1 calc R . .
C39 C 0.4712(6) 0.8931(4) 0.1555(2) 0.0492(16) Uani 1 1 d . . .
H39A H 0.5219 0.9121 0.1839 0.059 Uiso 1 1 calc R . .
C40 C 0.2915(6) 0.8325(4) 0.1352(2) 0.0491(16) Uani 1 1 d . . .
H40A H 0.2178 0.8105 0.1494 0.059 Uiso 1 1 calc R . .
C41 C 0.5074(6) 0.8978(4) 0.0928(2) 0.0453(15) Uani 1 1 d . . .
H41A H 0.5807 0.9212 0.0795 0.054 Uiso 1 1 calc R . .
C42 C 0.3278(6) 0.8359(4) 0.0729(3) 0.0513(16) Uani 1 1 d . . .
H42A H 0.2766 0.8153 0.0454 0.062 Uiso 1 1 calc R . .
C43 C 0.4338(5) 0.8675(3) 0.0500(2) 0.0341(12) Uani 1 1 d . . .
C44 C 0.4744(5) 0.8670(4) -0.01634(19) 0.0335(12) Uani 1 1 d . . .
C45 C 0.5943(6) 0.8527(4) -0.0327(2) 0.0452(15) Uani 1 1 d . . .
H45A H 0.6539 0.8413 -0.0022 0.054 Uiso 1 1 calc R . .
C46 C 0.3894(6) 0.8860(4) -0.0635(2) 0.0455(15) Uani 1 1 d . . .
H46A H 0.3075 0.8997 -0.0541 0.055 Uiso 1 1 calc R . .
C47 C 0.6267(5) 0.8556(5) -0.0962(2) 0.0530(17) Uani 1 1 d . . .
H47A H 0.7084 0.8452 -0.1076 0.064 Uiso 1 1 calc R . .
C48 C 0.4282(5) 0.8842(4) -0.1249(2) 0.0412(14) Uani 1 1 d . . .
H48A H 0.3697 0.8915 -0.1560 0.049 Uiso 1 1 calc R . .
N1 N 0.6259(4) 0.8409(3) 0.66240(18) 0.0406(12) Uani 1 1 d . . .
N2 N 0.7243(5) 0.8274(4) 0.6388(2) 0.0566(15) Uani 1 1 d . . .
N3 N 0.8186(5) 0.8140(5) 0.6170(3) 0.091(2) Uani 1 1 d . . .
N4 N 0.6371(4) 0.6470(3) 0.33776(18) 0.0356(10) Uani 1 1 d . . .
N5 N 0.7388(4) 0.6378(4) 0.35859(18) 0.0521(15) Uani 1 1 d . . .
N6 N 0.8297(6) 0.6169(6) 0.3805(3) 0.093(2) Uani 1 1 d . . .
N7 N 0.5427(4) 0.7457(3) 0.55625(19) 0.0424(12) Uani 1 1 d . . .
N8 N 0.5444(4) 0.7485(3) 0.50118(17) 0.0304(9) Uani 1 1 d . . .
N9 N 0.5512(4) 0.7535(3) 0.44695(18) 0.0388(11) Uani 1 1 d . . .
N10 N 0.7219(5) 0.7432(4) 0.7879(3) 0.0612(16) Uani 1 1 d . . .
N11 N 0.7498(5) 0.6696(4) 0.8073(2) 0.0560(15) Uani 1 1 d . . .
N12 N 0.7775(4) 0.5934(4) 0.8244(2) 0.0505(13) Uani 1 1 d . . .
N13 N 0.8263(4) 0.5147(4) 0.9664(2) 0.0618(17) Uani 1 1 d . . .
N14 N 0.8645(4) 0.5147(4) 1.0149(2) 0.0496(13) Uani 1 1 d . . .
N15 N 0.8947(6) 0.5110(4) 1.0693(2) 0.0718(18) Uani 1 1 d . . .
N16 N 0.9167(6) 0.4105(4) 0.8562(2) 0.0643(16) Uani 1 1 d . . .
N17 N 0.9178(5) 0.3434(4) 0.8896(3) 0.0652(16) Uani 1 1 d . . .
N18 N 0.9184(6) 0.2746(4) 0.9249(3) 0.0741(19) Uani 1 1 d . . .
N19 N 1.0651(5) 0.5566(4) 0.7919(2) 0.0637(16) Uani 1 1 d . . .
N20 N 1.1431(4) 0.5067(3) 0.7798(2) 0.0394(11) Uani 1 1 d . . .
N21 N 1.2260(5) 0.4634(4) 0.7641(3) 0.0561(14) Uani 1 1 d . . .
N22 N 1.0397(5) 0.0948(4) 0.8750(3) 0.0633(16) Uani 1 1 d . . .
N23 N 1.1155(6) 0.0662(4) 0.8406(3) 0.0602(15) Uani 1 1 d . . .
N24 N 1.2057(6) 0.0356(5) 0.8170(3) 0.0756(18) Uani 1 1 d . . .
N25 N 1.2079(6) 0.2197(5) 0.8953(3) 0.079(2) Uani 1 1 d . . .
N26 N 1.2480(6) 0.2373(4) 0.8446(3) 0.0753(19) Uani 1 1 d . . .
N27 N 1.2915(5) 0.2582(4) 0.7952(2) 0.0600(15) Uani 1 1 d . . .
N28 N 1.1191(5) 0.2283(4) 1.0320(3) 0.0657(16) Uani 1 1 d . . .
N29 N 1.0649(5) 0.2793(4) 1.0602(3) 0.0582(15) Uani 1 1 d . . .
N30 N 1.0319(5) 0.3240(4) 1.1002(3) 0.0615(15) Uani 1 1 d . . .
N31 N 1.1778(5) 0.0414(4) 0.9877(3) 0.0648(16) Uani 1 1 d . . .
N32 N 1.1317(6) -0.0278(5) 0.9903(3) 0.0720(18) Uani 1 1 d . . .
N33 N 1.0920(6) -0.0988(5) 0.9910(3) 0.0710(18) Uani 1 1 d . . .
N34 N 0.5412(5) 0.9447(4) 0.5364(2) 0.0558(15) Uani 1 1 d . . .
N35 N 0.5000 1.0000 0.5000 0.0465(18) Uani 1 2 d S . .
N36 N 0.5547(5) 0.5554(4) 0.4723(2) 0.0530(14) Uani 1 1 d . . .
N37 N 0.5000 0.5000 0.5000 0.0312(14) Uani 1 2 d S . .
N38 N 0.3513(4) 0.6471(3) 0.83157(16) 0.0301(10) Uani 1 1 d . . .
N39 N 0.5457(4) 0.6137(3) 1.14485(16) 0.0344(10) Uani 1 1 d . . .
N40 N -0.2401(4) 0.8854(3) 0.36035(19) 0.0373(11) Uani 1 1 d . . .
N41 N 0.2847(4) 0.8660(3) 0.54667(19) 0.0362(10) Uani 1 1 d . . .
N42 N -0.2427(4) 0.5876(3) 0.64108(19) 0.0327(10) Uani 1 1 d . . .
N43 N 0.2932(4) 0.6490(3) 0.45867(17) 0.0333(10) Uani 1 1 d . . .
N44 N 0.3678(4) 0.8626(3) 0.17495(17) 0.0380(11) Uani 1 1 d . . .
N45 N 0.5417(4) 0.8731(3) -0.14108(17) 0.0408(12) Uani 1 1 d . . .
O1 O 0.4382(4) 0.7840(2) 0.76162(14) 0.0407(9) Uani 1 1 d . . .
O2 O 0.3688(3) 0.7494(2) 0.67126(14) 0.0361(8) Uani 1 1 d . . .
O3 O -0.3656(4) 1.0435(3) 0.34330(19) 0.0565(12) Uani 1 1 d . . .
O4 O -0.4852(3) 1.0106(2) 0.27020(15) 0.0341(8) Uani 1 1 d . . .
O5 O -0.3928(3) 0.4485(2) 0.64292(15) 0.0361(8) Uani 1 1 d . . .
O6 O -0.4992(3) 0.4904(2) 0.72635(14) 0.0298(8) Uani 1 1 d . . .
O7 O 0.4366(3) 0.7124(3) 0.24475(14) 0.0420(10) Uani 1 1 d . . .
O8 O 0.3792(3) 0.7602(2) 0.33503(13) 0.0392(9) Uani 1 1 d . . .
O9 O 0.7539(4) 0.9372(4) 0.7633(2) 0.0684(14) Uani 1 1 d D . .
H9C H 0.788(7) 0.962(5) 0.792(2) 0.103 Uiso 1 1 d D . .
H9B H 0.797(6) 0.950(5) 0.7287(19) 0.103 Uiso 1 1 d D . .
O10 O 1.8429(9) -0.0228(9) 0.8692(4) 0.200(5) Uani 1 1 d D . .
O11 O 1.9255(9) -0.8104(7) 0.7590(4) 0.175(4) Uani 1 1 d D . .
O12 O 1.9648(12) -0.6185(7) 0.7183(4) 0.223(6) Uani 1 1 d D . .
O13 O 0.1091(17) 0.8470(9) 0.8641(11) 0.486(18) Uani 1 1 d D . .
O14 O 0.9428(18) 0.9292(13) 0.6946(9) 0.205(6) Uani 0.589(11) 1 d P . .
O15 O 0.029(3) 0.7816(18) 0.7380(11) 0.205(6) Uani 0.411(11) 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 Mn1 O9 95.66(18) . . ?
N1 Mn1 O1 88.45(15) . . ?
O9 Mn1 O1 175.02(15) . . ?
N1 Mn1 O4 92.20(15) . 2_576 ?
O9 Mn1 O4 88.88(18) . 2_576 ?
O1 Mn1 O4 93.78(14) . 2_576 ?
N1 Mn1 N10 88.62(19) . . ?
O9 Mn1 N10 85.3(2) . . ?
O1 Mn1 N10 92.0(2) . . ?
O4 Mn1 N10 174.22(19) 2_576 . ?
N1 Mn1 N45 172.04(18) . 1_556 ?
O9 Mn1 N45 92.23(18) . 1_556 ?
O1 Mn1 N45 83.61(15) . 1_556 ?
O4 Mn1 N45 89.04(14) 2_576 1_556 ?
N10 Mn1 N45 90.93(18) . 1_556 ?
O2 Mn2 O3 91.99(16) . 2_576 ?
O2 Mn2 N1 95.82(16) . . ?
O3 Mn2 N1 94.00(16) 2_576 . ?
O2 Mn2 N7 89.90(16) . . ?
O3 Mn2 N7 177.20(15) 2_576 . ?
N1 Mn2 N7 87.88(17) . . ?
O2 Mn2 N34 174.04(18) . . ?
O3 Mn2 N34 92.6(2) 2_576 . ?
N1 Mn2 N34 87.64(18) . . ?
N7 Mn2 N34 85.4(2) . . ?
O2 Mn2 N41 88.79(15) . . ?
O3 Mn2 N41 86.42(15) 2_576 . ?
N1 Mn2 N41 175.35(17) . . ?
N7 Mn2 N41 91.55(16) . . ?
N34 Mn2 N41 87.72(17) . . ?
N4 Mn3 O7 87.91(14) . . ?
N4 Mn3 O6 93.21(14) . 2_566 ?
O7 Mn3 O6 90.08(14) . 2_566 ?
N4 Mn3 N21 94.34(19) . 2_766 ?
O7 Mn3 N21 177.49(17) . 2_766 ?
O6 Mn3 N21 90.88(17) 2_566 2_766 ?
N4 Mn3 N39 171.97(16) . 1_554 ?
O7 Mn3 N39 84.05(14) . 1_554 ?
O6 Mn3 N39 86.78(14) 2_566 1_554 ?
N21 Mn3 N39 93.69(19) 2_766 1_554 ?
N4 Mn3 N27 90.16(18) . 2_766 ?
O7 Mn3 N27 89.7(2) . 2_766 ?
O6 Mn3 N27 176.61(16) 2_566 2_766 ?
N21 Mn3 N27 89.2(2) 2_766 2_766 ?
N39 Mn3 N27 89.83(17) 1_554 2_766 ?
O5 Mn4 O8 95.72(14) 2_566 . ?
O5 Mn4 N4 93.19(15) 2_566 . ?
O8 Mn4 N4 94.75(15) . . ?
O5 Mn4 N36 90.51(17) 2_566 . ?
O8 Mn4 N36 171.11(17) . . ?
N4 Mn4 N36 91.22(18) . . ?
O5 Mn4 N9 173.96(14) 2_566 . ?
O8 Mn4 N9 89.63(16) . . ?
N4 Mn4 N9 89.15(17) . . ?
N36 Mn4 N9 83.88(18) . . ?
O5 Mn4 N43 83.13(14) 2_566 . ?
O8 Mn4 N43 88.86(14) . . ?
N4 Mn4 N43 175.09(17) . . ?
N36 Mn4 N43 85.59(17) . . ?
N9 Mn4 N43 94.20(16) . . ?
N16 Mn5 N15 90.5(2) . 2_767 ?
N16 Mn5 N30 178.9(2) . 2_767 ?
N15 Mn5 N30 90.6(2) 2_767 2_767 ?
N16 Mn5 N12 89.2(2) . . ?
N15 Mn5 N12 179.6(2) 2_767 . ?
N30 Mn5 N12 89.7(2) 2_767 . ?
N16 Mn5 N19 86.5(2) . . ?
N15 Mn5 N19 87.4(2) 2_767 . ?
N30 Mn5 N19 93.4(2) 2_767 . ?
N12 Mn5 N19 92.53(19) . . ?
N16 Mn5 N13 90.1(2) . . ?
N15 Mn5 N13 90.3(2) 2_767 . ?
N30 Mn5 N13 90.1(2) 2_767 . ?
N12 Mn5 N13 89.80(18) . . ?
N19 Mn5 N13 175.9(2) . . ?
N22 Mn6 N25 82.0(2) . . ?
N22 Mn6 N18 97.5(3) . . ?
N25 Mn6 N18 97.4(2) . . ?
N22 Mn6 N28 167.0(2) . . ?
N25 Mn6 N28 89.5(3) . . ?
N18 Mn6 N28 93.4(2) . . ?
N22 Mn6 N33 93.5(3) . 2_757 ?
N25 Mn6 N33 174.4(3) . 2_757 ?
N18 Mn6 N33 86.5(2) . 2_757 ?
N28 Mn6 N33 94.3(3) . 2_757 ?
N22 Mn6 N31 81.0(2) . . ?
N25 Mn6 N31 90.7(2) . . ?
N18 Mn6 N31 171.5(2) . . ?
N28 Mn6 N31 89.3(2) . . ?
N33 Mn6 N31 85.3(2) 2_757 . ?
O1 C1 O2 130.2(5) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 C2 111.6(4) . . ?
N38 C2 C1 109.6(4) . . ?
N38 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N38 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C5 C3 N38 118.5(5) . . ?
C5 C3 H3A 120.7 . . ?
N38 C3 H3A 120.7 . . ?
N38 C4 C6 123.9(5) . . ?
N38 C4 H4A 118.0 . . ?
C6 C4 H4A 118.0 . . ?
C3 C5 C7 121.6(5) . . ?
C3 C5 H5A 119.2 . . ?
C7 C5 H5A 119.2 . . ?
C4 C6 C7 117.2(5) . . ?
C4 C6 H6A 121.4 . . ?
C7 C6 H6A 121.4 . . ?
C5 C7 C6 118.4(5) . . ?
C5 C7 C8 121.5(4) . . ?
C6 C7 C8 120.1(4) . . ?
C9 C8 C10 116.8(4) . . ?
C9 C8 C7 121.8(5) . . ?
C10 C8 C7 121.4(4) . . ?
C8 C9 C11 121.6(5) . . ?
C8 C9 H9A 119.2 . . ?
C11 C9 H9A 119.2 . . ?
C12 C10 C8 118.7(4) . . ?
C12 C10 H10A 120.6 . . ?
C8 C10 H10A 120.6 . . ?
N39 C11 C9 121.3(4) . . ?
N39 C11 H11A 119.3 . . ?
C9 C11 H11A 119.3 . . ?
N39 C12 C10 124.6(5) . . ?
N39 C12 H12A 117.7 . . ?
C10 C12 H12A 117.7 . . ?
O3 C13 O4 125.6(5) . . ?
O3 C13 C14 117.1(4) . . ?
O4 C13 C14 117.0(5) . . ?
N40 C14 C13 114.1(4) . . ?
N40 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
N40 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N40 C15 C17 120.7(6) . . ?
N40 C15 H15A 119.7 . . ?
C17 C15 H15A 119.7 . . ?
N40 C16 C18 122.9(6) . . ?
N40 C16 H16A 118.6 . . ?
C18 C16 H16A 118.6 . . ?
C19 C17 C15 122.2(6) . . ?
C19 C17 H17A 118.9 . . ?
C15 C17 H17A 118.9 . . ?
C16 C18 C19 122.4(7) . . ?
C16 C18 H18A 118.8 . . ?
C19 C18 H18A 118.8 . . ?
C17 C19 C18 113.9(6) . . ?
C17 C19 C20 121.4(5) . . ?
C18 C19 C20 124.7(6) . . ?
C22 C20 C21 116.1(5) . . ?
C22 C20 C19 121.9(5) . . ?
C21 C20 C19 121.9(6) . . ?
C23 C21 C20 120.2(6) . . ?
C23 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C20 C22 C24 120.8(5) . . ?
C20 C22 H22A 119.6 . . ?
C24 C22 H22A 119.6 . . ?
N41 C23 C21 123.0(5) . . ?
N41 C23 H23A 118.5 . . ?
C21 C23 H23A 118.5 . . ?
N41 C24 C22 122.9(5) . . ?
N41 C24 H24A 118.5 . . ?
C22 C24 H24A 118.5 . . ?
O5 C25 O6 127.2(5) . . ?
O5 C25 C26 118.7(4) . . ?
O6 C25 C26 114.1(4) . . ?
N42 C26 C25 117.2(4) . . ?
N42 C26 H26A 108.0 . . ?
C25 C26 H26A 108.0 . . ?
N42 C26 H26B 108.0 . . ?
C25 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
N42 C27 C29 121.7(5) . . ?
N42 C27 H27A 119.1 . . ?
C29 C27 H27A 119.1 . . ?
N42 C28 C30 120.1(4) . . ?
N42 C28 H28A 120.0 . . ?
C30 C28 H28A 120.0 . . ?
C31 C29 C27 118.7(5) . . ?
C31 C29 H29A 120.7 . . ?
C27 C29 H29A 120.7 . . ?
C31 C30 C28 118.8(4) . . ?
C31 C30 H30A 120.6 . . ?
C28 C30 H30A 120.6 . . ?
C29 C31 C30 118.5(5) . . ?
C29 C31 C32 120.0(5) . . ?
C30 C31 C32 121.5(4) . . ?
C34 C32 C33 117.2(5) . . ?
C34 C32 C31 121.0(5) . . ?
C33 C32 C31 121.8(4) . . ?
C35 C33 C32 117.2(4) . . ?
C35 C33 H33A 121.4 . . ?
C32 C33 H33A 121.4 . . ?
C32 C34 C36 119.6(5) . . ?
C32 C34 H34A 120.2 . . ?
C36 C34 H34A 120.2 . . ?
N43 C35 C33 126.8(5) . . ?
N43 C35 H35A 116.6 . . ?
C33 C35 H35A 116.6 . . ?
N43 C36 C34 122.8(5) . . ?
N43 C36 H36A 118.6 . . ?
C34 C36 H36A 118.6 . . ?
O7 C37 O8 127.8(5) . . ?
O7 C37 C38 120.5(4) . . ?
O8 C37 C38 111.6(4) . . ?
N44 C38 C37 108.8(4) . . ?
N44 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
N44 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N44 C39 C41 121.2(5) . . ?
N44 C39 H39A 119.4 . . ?
C41 C39 H39A 119.4 . . ?
N44 C40 C42 117.6(6) . . ?
N44 C40 H40A 121.2 . . ?
C42 C40 H40A 121.2 . . ?
C39 C41 C43 120.0(6) . . ?
C39 C41 H41A 120.0 . . ?
C43 C41 H41A 120.0 . . ?
C43 C42 C40 123.5(6) . . ?
C43 C42 H42A 118.3 . . ?
C40 C42 H42A 118.3 . . ?
C42 C43 C41 116.2(5) . . ?
C42 C43 C44 122.9(5) . . ?
C41 C43 C44 120.8(5) . . ?
C45 C44 C46 118.4(4) . . ?
C45 C44 C43 122.1(4) . . ?
C46 C44 C43 119.4(5) . . ?
C44 C45 C47 119.2(4) . . ?
C44 C45 H45A 120.4 . . ?
C47 C45 H45A 120.4 . . ?
C44 C46 C48 118.8(6) . . ?
C44 C46 H46A 120.6 . . ?
C48 C46 H46A 120.6 . . ?
N45 C47 C45 121.1(5) . . ?
N45 C47 H47A 119.4 . . ?
C45 C47 H47A 119.4 . . ?
N45 C48 C46 123.1(5) . . ?
N45 C48 H48A 118.4 . . ?
C46 C48 H48A 118.4 . . ?
N2 N1 Mn1 124.9(3) . . ?
N2 N1 Mn2 122.0(3) . . ?
Mn1 N1 Mn2 113.1(2) . . ?
N3 N2 N1 179.1(7) . . ?
N5 N4 Mn3 121.1(3) . . ?
N5 N4 Mn4 123.9(3) . . ?
Mn3 N4 Mn4 113.39(19) . . ?
N6 N5 N4 169.9(8) . . ?
N8 N7 Mn2 125.5(4) . . ?
N9 N8 N7 176.7(5) . . ?
N8 N9 Mn4 121.0(4) . . ?
N11 N10 Mn1 156.9(5) . . ?
N10 N11 N12 176.8(6) . . ?
N11 N12 Mn5 125.1(4) . . ?
N14 N13 Mn5 121.7(4) . . ?
N13 N14 N15 173.3(7) . . ?
N14 N15 Mn5 134.5(5) . 2_767 ?
N17 N16 Mn5 129.0(5) . . ?
N16 N17 N18 179.0(8) . . ?
N17 N18 Mn6 134.4(5) . . ?
N20 N19 Mn5 125.7(5) . . ?
N19 N20 N21 173.4(6) . . ?
N20 N21 Mn3 166.7(5) . 2_766 ?
N23 N22 Mn6 130.8(5) . . ?
N24 N23 N22 166.4(7) . . ?
N26 N25 Mn6 146.6(6) . . ?
N27 N26 N25 176.3(8) . . ?
N26 N27 Mn3 131.4(5) . 2_766 ?
N29 N28 Mn6 128.7(5) . . ?
N28 N29 N30 163.2(7) . . ?
N29 N30 Mn5 137.3(5) . 2_767 ?
N32 N31 Mn6 116.5(5) . . ?
N33 N32 N31 175.9(8) . . ?
N32 N33 Mn6 132.9(6) . 2_757 ?
N35 N34 Mn2 131.8(4) . . ?
N34 N35 N34 180.0(4) 2_676 . ?
N37 N36 Mn4 121.7(3) . . ?
N36 N37 N36 180.0(4) . 2_666 ?
C4 N38 C3 120.2(4) . . ?
C4 N38 C2 119.5(4) . . ?
C3 N38 C2 120.1(4) . . ?
C12 N39 C11 116.9(4) . . ?
C12 N39 Mn3 122.1(3) . 1_556 ?
C11 N39 Mn3 120.6(3) . 1_556 ?
C16 N40 C15 117.5(5) . . ?
C16 N40 C14 122.5(5) . . ?
C15 N40 C14 119.9(5) . . ?
C24 N41 C23 116.2(4) . . ?
C24 N41 Mn2 123.1(4) . . ?
C23 N41 Mn2 120.7(3) . . ?
C27 N42 C28 122.0(4) . . ?
C27 N42 C26 120.5(4) . . ?
C28 N42 C26 117.5(4) . . ?
C35 N43 C36 116.4(4) . . ?
C35 N43 Mn4 124.5(3) . . ?
C36 N43 Mn4 118.7(3) . . ?
C39 N44 C40 121.5(5) . . ?
C39 N44 C38 119.3(4) . . ?
C40 N44 C38 119.1(5) . . ?
C48 N45 C47 119.1(5) . . ?
C48 N45 Mn1 120.4(3) . 1_554 ?
C47 N45 Mn1 119.9(4) . 1_554 ?
C1 O1 Mn1 141.5(3) . . ?
C1 O2 Mn2 121.3(3) . . ?
C13 O3 Mn2 134.3(4) . 2_576 ?
C13 O4 Mn1 129.7(3) . 2_576 ?
C25 O5 Mn4 138.6(3) . 2_566 ?
C25 O6 Mn3 128.6(3) . 2_566 ?
C37 O7 Mn3 140.2(3) . . ?
C37 O8 Mn4 122.3(3) . . ?
Mn1 O9 H9C 137(5) . . ?
Mn1 O9 H9B 118(5) . . ?
H9C O9 H9B 106(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.153(4) . ?
Mn1 O9 2.172(5) . ?
Mn1 O1 2.177(4) . ?
Mn1 O4 2.214(3) 2_576 ?
Mn1 N10 2.240(5) . ?
Mn1 N45 2.256(4) 1_556 ?
Mn2 O2 2.157(3) . ?
Mn2 O3 2.208(4) 2_576 ?
Mn2 N1 2.212(4) . ?
Mn2 N7 2.220(5) . ?
Mn2 N34 2.228(5) . ?
Mn2 N41 2.307(4) . ?
Mn3 N4 2.172(4) . ?
Mn3 O7 2.191(4) . ?
Mn3 O6 2.196(3) 2_566 ?
Mn3 N21 2.224(5) 2_766 ?
Mn3 N39 2.249(4) 1_554 ?
Mn3 N27 2.255(5) 2_766 ?
Mn4 O5 2.124(4) 2_566 ?
Mn4 O8 2.130(3) . ?
Mn4 N4 2.209(4) . ?
Mn4 N36 2.243(5) . ?
Mn4 N9 2.249(4) . ?
Mn4 N43 2.326(4) . ?
Mn5 N16 2.163(6) . ?
Mn5 N15 2.164(6) 2_767 ?
Mn5 N30 2.219(6) 2_767 ?
Mn5 N12 2.219(5) . ?
Mn5 N19 2.261(5) . ?
Mn5 N13 2.271(5) . ?
Mn6 N22 2.154(6) . ?
Mn6 N25 2.188(6) . ?
Mn6 N18 2.191(6) . ?
Mn6 N28 2.206(6) . ?
Mn6 N33 2.241(6) 2_757 ?
Mn6 N31 2.280(6) . ?
C1 O1 1.214(6) . ?
C1 O2 1.273(5) . ?
C1 C2 1.529(7) . ?
C2 N38 1.491(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.370(7) . ?
C3 N38 1.381(6) . ?
C3 H3A 0.9300 . ?
C4 N38 1.317(6) . ?
C4 C6 1.368(6) . ?
C4 H4A 0.9300 . ?
C5 C7 1.384(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.418(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.484(7) . ?
C8 C9 1.370(6) . ?
C8 C10 1.404(7) . ?
C9 C11 1.410(6) . ?
C9 H9A 0.9300 . ?
C10 C12 1.400(6) . ?
C10 H10A 0.9300 . ?
C11 N39 1.359(7) . ?
C11 H11A 0.9300 . ?
C12 N39 1.330(6) . ?
C12 H12A 0.9300 . ?
C13 O3 1.227(6) . ?
C13 O4 1.262(5) . ?
C13 C14 1.482(7) . ?
C14 N40 1.466(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N40 1.332(7) . ?
C15 C17 1.369(8) . ?
C15 H15A 0.9300 . ?
C16 N40 1.291(8) . ?
C16 C18 1.321(8) . ?
C16 H16A 0.9300 . ?
C17 C19 1.336(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.521(8) . ?
C20 C22 1.351(9) . ?
C20 C21 1.381(8) . ?
C21 C23 1.367(8) . ?
C21 H21A 0.9300 . ?
C22 C24 1.377(7) . ?
C22 H22A 0.9300 . ?
C23 N41 1.340(8) . ?
C23 H23A 0.9300 . ?
C24 N41 1.330(6) . ?
C24 H24A 0.9300 . ?
C25 O5 1.255(6) . ?
C25 O6 1.268(5) . ?
C25 C26 1.490(7) . ?
C26 N42 1.477(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N42 1.283(6) . ?
C27 C29 1.405(8) . ?
C27 H27A 0.9300 . ?
C28 N42 1.313(6) . ?
C28 C30 1.411(7) . ?
C28 H28A 0.9300 . ?
C29 C31 1.366(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.389(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.501(7) . ?
C32 C34 1.381(7) . ?
C32 C33 1.435(7) . ?
C33 C35 1.360(7) . ?
C33 H33A 0.9300 . ?
C34 C36 1.398(7) . ?
C34 H34A 0.9300 . ?
C35 N43 1.312(6) . ?
C35 H35A 0.9300 . ?
C36 N43 1.346(7) . ?
C36 H36A 0.9300 . ?
C37 O7 1.194(6) . ?
C37 O8 1.290(5) . ?
C37 C38 1.516(7) . ?
C38 N44 1.486(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 N44 1.300(8) . ?
C39 C41 1.392(7) . ?
C39 H39A 0.9300 . ?
C40 N44 1.363(7) . ?
C40 C42 1.386(7) . ?
C40 H40A 0.9300 . ?
C41 C43 1.393(7) . ?
C41 H41A 0.9300 . ?
C42 C43 1.351(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.487(6) . ?
C44 C45 1.362(8) . ?
C44 C46 1.382(7) . ?
C45 C47 1.400(7) . ?
C45 H45A 0.9300 . ?
C46 C48 1.383(7) . ?
C46 H46A 0.9300 . ?
C47 N45 1.346(6) . ?
C47 H47A 0.9300 . ?
C48 N45 1.290(7) . ?
C48 H48A 0.9300 . ?
N1 N2 1.197(6) . ?
N2 N3 1.141(7) . ?
N4 N5 1.205(6) . ?
N5 N6 1.119(7) . ?
N7 N8 1.182(5) . ?
N8 N9 1.161(5) . ?
N10 N11 1.164(8) . ?
N11 N12 1.190(7) . ?
N13 N14 1.135(6) . ?
N14 N15 1.220(7) . ?
N15 Mn5 2.164(6) 2_767 ?
N16 N17 1.167(7) . ?
N17 N18 1.210(8) . ?
N19 N20 1.150(7) . ?
N20 N21 1.153(7) . ?
N21 Mn3 2.224(5) 2_766 ?
N22 N23 1.197(8) . ?
N23 N24 1.194(8) . ?
N25 N26 1.173(7) . ?
N26 N27 1.169(7) . ?
N27 Mn3 2.255(5) 2_766 ?
N28 N29 1.171(8) . ?
N29 N30 1.206(8) . ?
N30 Mn5 2.219(6) 2_767 ?
N31 N32 1.205(9) . ?
N32 N33 1.202(9) . ?
N33 Mn6 2.241(6) 2_757 ?
N34 N35 1.142(5) . ?
N35 N34 1.142(5) 2_676 ?
N36 N37 1.166(5) . ?
N37 N36 1.166(5) 2_666 ?
N39 Mn3 2.249(4) 1_556 ?
N45 Mn1 2.255(4) 1_554 ?
O3 Mn2 2.208(4) 2_576 ?
O4 Mn1 2.214(3) 2_576 ?
O5 Mn4 2.124(4) 2_566 ?
O6 Mn3 2.196(3) 2_566 ?
O9 H9C 0.87(2) . ?
O9 H9B 0.88(2) . ?
