#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306370.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_4306370
loop_
_publ_author_name
'Patrick L. Feng'
'Changhyun Koo'
'John J. Henderson'
'Motohiro Nakano'
'Stephen Hill'
'Enrique del Barco'
'David N. Hendrickson'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of California-San Diego
La Jolla, CA 92093
USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_name        'David N. Hendrickson'
_publ_section_title
;
Single-Molecule-Magnet Behavior and Spin Changes Affected by Crystal
Packing Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8610
_journal_page_last               8612
_journal_paper_doi               10.1021/ic801208z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H12 Mn3 N27 O7 Zn2, 3(C8 H20 N), C H3 O'
_chemical_formula_sum            'C46 H75 Mn3 N30 O8 Zn2'
_chemical_formula_weight         1471.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1918(9)
_cell_length_b                   19.9808(10)
_cell_length_c                   18.4894(9)
_cell_measurement_reflns_used    11774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      1.38
_cell_volume                     6433.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         11774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+3.2073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                8402
_reflns_number_total             11774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801208z_si_002_5.cif
_cod_data_source_block           5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306370
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.27672(16) 0.59603(14) 0.93977(15) 0.0313(7) Uani 1 1 d . . .
N30 N 0.20043(17) 0.08034(14) 0.93830(16) 0.0159(7) Uani 1 1 d . . .
C20 C 0.0970(2) 0.50950(18) 0.73895(19) 0.0160(8) Uani 1 1 d . . .
H20 H 0.1287 0.4933 0.7845 0.019 Uiso 1 1 calc R . .
N29 N 0.93076(17) 0.37277(15) 0.86748(17) 0.0188(7) Uani 1 1 d . . .
C18 C 0.0240(2) 0.48948(18) 0.6096(2) 0.0193(9) Uani 1 1 d . . .
H18 H 0.0092 0.4610 0.5680 0.023 Uiso 1 1 calc R . .
C19 C 0.0729(2) 0.46689(18) 0.6781(2) 0.0178(8) Uani 1 1 d . . .
H19 H 0.0893 0.4226 0.6828 0.021 Uiso 1 1 calc R . .
C45 C 0.0990(2) 0.1482(2) 0.8413(2) 0.0291(10) Uani 1 1 d . . .
H45A H 0.1060 0.1215 0.8006 0.044 Uiso 1 1 calc R . .
H45B H 0.0862 0.1932 0.8241 0.044 Uiso 1 1 calc R . .
H45C H 0.0581 0.1296 0.8583 0.044 Uiso 1 1 calc R . .
C44 C 0.1723(2) 0.14832(18) 0.9059(2) 0.0206(9) Uani 1 1 d . . .
H44A H 0.2123 0.1691 0.8886 0.025 Uiso 1 1 calc R . .
H44B H 0.1645 0.1760 0.9461 0.025 Uiso 1 1 calc R . .
C42 C 0.2017(2) 0.03088(19) 0.8763(2) 0.0204(9) Uani 1 1 d . . .
H42A H 0.2198 -0.0119 0.8995 0.024 Uiso 1 1 calc R . .
H42B H 0.1495 0.0245 0.8445 0.024 Uiso 1 1 calc R . .
C34 C 1.0051(2) 0.35550(19) 0.9262(2) 0.0233(9) Uani 1 1 d . . .
H34A H 1.0319 0.3224 0.9050 0.028 Uiso 1 1 calc R . .
H34B H 0.9930 0.3350 0.9689 0.028 Uiso 1 1 calc R . .
C40 C 0.2808(2) 0.08994(18) 0.9913(2) 0.0192(9) Uani 1 1 d . . .
H40A H 0.3120 0.1117 0.9637 0.023 Uiso 1 1 calc R . .
H40B H 0.2779 0.1197 1.0318 0.023 Uiso 1 1 calc R . .
C46 C 0.2678(2) 0.5305(2) 0.9090(2) 0.0295(10) Uani 1 1 d . . .
H46A H 0.3098 0.5030 0.9367 0.044 Uiso 1 1 calc R . .
H46B H 0.2673 0.5323 0.8570 0.044 Uiso 1 1 calc R . .
H46C H 0.2203 0.5118 0.9125 0.044 Uiso 1 1 calc R . .
C36 C 0.9495(2) 0.4028(2) 0.7993(2) 0.0236(9) Uani 1 1 d . . .
H36A H 0.9781 0.4438 0.8151 0.028 Uiso 1 1 calc R . .
H36B H 0.9828 0.3720 0.7832 0.028 Uiso 1 1 calc R . .
C31 C 0.8743(2) 0.4088(2) 0.9741(2) 0.0276(10) Uani 1 1 d . . .
H31A H 0.8546 0.3643 0.9743 0.041 Uiso 1 1 calc R . .
H31B H 0.8391 0.4403 0.9850 0.041 Uiso 1 1 calc R . .
H31C H 0.9231 0.4123 1.0118 0.041 Uiso 1 1 calc R . .
C38 C 0.1469(2) 0.05014(18) 0.97949(19) 0.0180(8) Uani 1 1 d . . .
H38A H 0.0949 0.0512 0.9459 0.022 Uiso 1 1 calc R . .
H38B H 0.1608 0.0035 0.9903 0.022 Uiso 1 1 calc R . .
C35 C 1.0593(2) 0.4137(2) 0.9551(2) 0.0320(10) Uani 1 1 d . . .
H35A H 1.0776 0.4307 0.9150 0.048 Uiso 1 1 calc R . .
H35B H 1.1020 0.3988 0.9959 0.048 Uiso 1 1 calc R . .
H35C H 1.0325 0.4485 0.9729 0.048 Uiso 1 1 calc R . .
C43 C 0.2513(2) 0.0508(2) 0.8264(2) 0.0283(10) Uani 1 1 d . . .
H43A H 0.2321 0.0916 0.8005 0.042 Uiso 1 1 calc R . .
H43B H 0.2498 0.0160 0.7902 0.042 Uiso 1 1 calc R . .
H43C H 0.3032 0.0572 0.8571 0.042 Uiso 1 1 calc R . .
C30 C 0.8841(2) 0.42396(19) 0.8972(2) 0.0212(9) Uani 1 1 d . . .
H30A H 0.9087 0.4673 0.8995 0.025 Uiso 1 1 calc R . .
H30B H 0.8335 0.4274 0.8611 0.025 Uiso 1 1 calc R . .
C39 C 0.1477(2) 0.08461(19) 1.0528(2) 0.0239(9) Uani 1 1 d . . .
H39A H 0.1968 0.0782 1.0892 0.036 Uiso 1 1 calc R . .
H39B H 0.1083 0.0659 1.0717 0.036 Uiso 1 1 calc R . .
H39C H 0.1385 0.1316 1.0438 0.036 Uiso 1 1 calc R . .
C41 C 0.3203(2) 0.0263(2) 1.0256(2) 0.0274(10) Uani 1 1 d . . .
H41A H 0.2877 0.0021 1.0491 0.041 Uiso 1 1 calc R . .
H41B H 0.3678 0.0370 1.0628 0.041 Uiso 1 1 calc R . .
H41C H 0.3305 -0.0008 0.9867 0.041 Uiso 1 1 calc R . .
C22 C -0.0537(2) 0.8245(2) 0.3644(2) 0.0230(9) Uani 1 1 d . . .
H22A H -0.0613 0.8725 0.3589 0.028 Uiso 1 1 calc R . .
H22B H -0.0315 0.8097 0.3253 0.028 Uiso 1 1 calc R . .
C11 C 0.3203(2) 0.81449(19) 1.2046(2) 0.0221(9) Uani 1 1 d . . .
H11 H 0.3532 0.8002 1.2504 0.027 Uiso 1 1 calc R . .
C23 C -0.1308(2) 0.7917(2) 0.3510(2) 0.0321(10) Uani 1 1 d . . .
H23A H -0.1248 0.7440 0.3515 0.048 Uiso 1 1 calc R . .
H23B H -0.1639 0.8055 0.3029 0.048 Uiso 1 1 calc R . .
H23C H -0.1529 0.8047 0.3902 0.048 Uiso 1 1 calc R . .
C32 C 0.8823(2) 0.30999(19) 0.8473(2) 0.0265(10) Uani 1 1 d . . .
H32A H 0.8763 0.2909 0.8935 0.032 Uiso 1 1 calc R . .
H32B H 0.8316 0.3229 0.8161 0.032 Uiso 1 1 calc R . .
C37 C 0.8818(2) 0.4184(2) 0.7321(2) 0.0313(10) Uani 1 1 d . . .
H37A H 0.8539 0.3780 0.7142 0.047 Uiso 1 1 calc R . .
H37B H 0.8997 0.4375 0.6926 0.047 Uiso 1 1 calc R . .
H37C H 0.8486 0.4498 0.7466 0.047 Uiso 1 1 calc R . .
C33 C 0.9123(3) 0.2561(2) 0.8062(3) 0.0428(12) Uani 1 1 d . . .
H33A H 0.9128 0.2724 0.7575 0.064 Uiso 1 1 calc R . .
H33B H 0.8798 0.2174 0.8000 0.064 Uiso 1 1 calc R . .
H33C H 0.9636 0.2442 0.8350 0.064 Uiso 1 1 calc R . .
Zn2 Zn 0.19769(2) 0.84508(2) 0.74816(2) 0.01513(11) Uani 1 1 d . . .
Zn1 Zn -0.05246(2) 0.76062(2) 0.89892(2) 0.01566(11) Uani 1 1 d . . .
Mn2 Mn 0.12676(3) 0.84168(3) 0.91163(3) 0.01237(13) Uani 1 1 d . . .
Mn1 Mn -0.00217(3) 0.84823(3) 0.74659(3) 0.01221(13) Uani 1 1 d . . .
Mn3 Mn 0.09039(3) 0.70862(3) 0.80514(3) 0.01274(13) Uani 1 1 d . . .
O5 O 0.17501(13) 0.70408(11) 0.89584(13) 0.0167(6) Uani 1 1 d . . .
O6 O 0.10546(13) 0.61740(12) 0.79174(13) 0.0169(6) Uani 1 1 d . . .
N2 N 0.18526(16) 0.75635(14) 0.94641(16) 0.0144(7) Uani 1 1 d . . .
N1 N 0.01505(16) 0.92773(14) 0.81573(15) 0.0126(7) Uani 1 1 d . . .
O7 O -0.02004(13) 0.77507(11) 0.67809(13) 0.0158(6) Uani 1 1 d . . .
N3 N 0.01246(16) 0.71394(14) 0.70325(15) 0.0130(6) Uani 1 1 d . . .
N26 N 0.3304(2) 0.84199(16) 0.69803(18) 0.0242(8) Uani 1 1 d . . .
O1 O 0.07231(13) 0.79943(11) 0.82095(12) 0.0131(5) Uani 1 1 d . . .
N19 N 0.17560(16) 0.74670(14) 0.73661(16) 0.0158(7) Uani 1 1 d . . .
O3 O 0.07246(13) 0.92384(11) 0.88316(12) 0.0157(6) Uani 1 1 d . . .
N17 N 0.29182(19) 0.86327(14) 0.90091(17) 0.0169(7) Uani 1 1 d . . .
N10 N -0.00144(17) 0.68308(15) 0.86454(16) 0.0173(7) Uani 1 1 d . . .
N7 N 0.03626(17) 0.80599(15) 0.97222(16) 0.0175(7) Uani 1 1 d . . .
N20 N 0.16373(16) 0.72141(15) 0.67439(18) 0.0163(7) Uani 1 1 d . . .
N14 N 0.09281(17) 0.95219(17) 0.69256(16) 0.0171(7) Uani 1 1 d . . .
N25 N 0.27406(19) 0.87276(16) 0.69754(18) 0.0245(8) Uani 1 1 d . . .
N5 N -0.15365(18) 0.84418(15) 0.78566(16) 0.0175(7) Uani 1 1 d . . .
N16 N 0.22697(17) 0.86483(15) 0.85846(16) 0.0157(7) Uani 1 1 d . . .
O2 O -0.07579(13) 0.89612(12) 0.67295(12) 0.0171(6) Uani 1 1 d . . .
N4 N -0.09101(17) 0.81774(15) 0.80736(16) 0.0161(7) Uani 1 1 d . . .
O4 O 0.18182(13) 0.88501(11) 1.00053(12) 0.0149(5) Uani 1 1 d . . .
N11 N -0.02629(18) 0.62629(16) 0.85812(16) 0.0182(7) Uani 1 1 d . . .
N8 N 0.03242(17) 0.84720(17) 1.01956(17) 0.0207(7) Uani 1 1 d . . .
C21 C 0.0746(2) 0.57643(17) 0.73333(19) 0.0135(8) Uani 1 1 d . . .
C9 C 0.2538(2) 0.79391(18) 1.07212(19) 0.0136(8) Uani 1 1 d . . .
N24 N -0.2662(2) 0.75366(19) 0.8979(2) 0.0410(10) Uani 1 1 d . . .
N21 N 0.15101(19) 0.69553(16) 0.61639(18) 0.0249(8) Uani 1 1 d . . .
C8 C 0.2369(2) 0.74540(18) 1.01052(19) 0.0144(8) Uani 1 1 d . . .
C17 C -0.0016(2) 0.55433(18) 0.6045(2) 0.0175(8) Uani 1 1 d . . .
H17 H -0.0358 0.5690 0.5596 0.021 Uiso 1 1 calc R . .
N22 N -0.13362(19) 0.73263(17) 0.94379(18) 0.0262(8) Uani 1 1 d . . .
C1 C -0.0241(2) 0.98325(18) 0.8068(2) 0.0156(8) Uani 1 1 d . . .
C10 C 0.3029(2) 0.77266(18) 1.14219(19) 0.0174(8) Uani 1 1 d . . .
H10 H 0.3239 0.7299 1.1466 0.021 Uiso 1 1 calc R . .
N13 N 0.09794(17) 0.89191(15) 0.70309(16) 0.0178(7) Uani 1 1 d . . .
N28 N 0.00399(17) 0.81082(15) 0.44101(16) 0.0177(7) Uani 1 1 d . . .
C6 C -0.1693(2) 0.97469(18) 0.61359(19) 0.0154(8) Uani 1 1 d . . .
H6 H -0.1849 0.9467 0.5718 0.019 Uiso 1 1 calc R . .
C14 C 0.22344(19) 0.85913(18) 1.06583(18) 0.0138(8) Uani 1 1 d . . .
C15 C -0.0077(2) 0.66679(17) 0.65287(19) 0.0149(8) Uani 1 1 d . . .
C24 C -0.0239(2) 0.8399(2) 0.5047(2) 0.0256(10) Uani 1 1 d . . .
H24A H -0.0748 0.8225 0.5001 0.031 Uiso 1 1 calc R . .
H24B H 0.0098 0.8243 0.5525 0.031 Uiso 1 1 calc R . .
N23 N -0.2007(2) 0.74339(16) 0.91869(18) 0.0245(8) Uani 1 1 d . . .
N6 N -0.21168(19) 0.87045(18) 0.76204(18) 0.0291(8) Uani 1 1 d . . .
N9 N 0.0330(2) 0.88672(19) 1.06481(19) 0.0364(10) Uani 1 1 d . . .
C7 C -0.1094(2) 0.95494(18) 0.67603(19) 0.0156(8) Uani 1 1 d . . .
N18 N 0.35204(19) 0.86288(17) 0.94378(18) 0.0270(8) Uani 1 1 d . . .
C26 C 0.0786(2) 0.84381(19) 0.4387(2) 0.0228(9) Uani 1 1 d . . .
H26A H 0.0949 0.8237 0.3980 0.027 Uiso 1 1 calc R . .
H26B H 0.0687 0.8908 0.4266 0.027 Uiso 1 1 calc R . .
C2 C -0.0858(2) 0.99841(18) 0.73924(19) 0.0144(8) Uani 1 1 d . . .
C12 C 0.2883(2) 0.87741(19) 1.1978(2) 0.0206(9) Uani 1 1 d . . .
H12 H 0.2995 0.9055 1.2397 0.025 Uiso 1 1 calc R . .
N12 N -0.0474(2) 0.57170(17) 0.85178(19) 0.0303(9) Uani 1 1 d . . .
C4 C -0.1831(2) 1.07903(19) 0.6750(2) 0.0193(9) Uani 1 1 d . . .
H4 H -0.2074 1.1201 0.6742 0.023 Uiso 1 1 calc R . .
C13 C 0.2401(2) 0.89962(18) 1.13005(19) 0.0168(8) Uani 1 1 d . . .
H13 H 0.2183 0.9420 1.1271 0.020 Uiso 1 1 calc R . .
C5 C -0.2058(2) 1.03572(19) 0.6134(2) 0.0199(9) Uani 1 1 d . . .
H5 H -0.2460 1.0479 0.5715 0.024 Uiso 1 1 calc R . .
N15 N 0.08497(19) 1.00879(17) 0.68267(18) 0.0282(8) Uani 1 1 d . . .
C16 C 0.0221(2) 0.59894(18) 0.66503(19) 0.0144(8) Uani 1 1 d . . .
C27 C 0.1442(2) 0.8386(2) 0.5110(2) 0.0315(10) Uani 1 1 d . . .
H27A H 0.1293 0.8589 0.5517 0.047 Uiso 1 1 calc R . .
H27B H 0.1884 0.8613 0.5046 0.047 Uiso 1 1 calc R . .
H27C H 0.1564 0.7923 0.5224 0.047 Uiso 1 1 calc R . .
N27 N 0.3868(2) 0.8152(2) 0.6965(2) 0.0508(12) Uani 1 1 d . . .
C3 C -0.1238(2) 1.05988(19) 0.7373(2) 0.0205(9) Uani 1 1 d . . .
H3 H -0.1089 1.0883 0.7788 0.025 Uiso 1 1 calc R . .
C28 C 0.0146(2) 0.73659(18) 0.4554(2) 0.0252(9) Uani 1 1 d . . .
H28A H -0.0337 0.7180 0.4584 0.030 Uiso 1 1 calc R . .
H28B H 0.0521 0.7301 0.5042 0.030 Uiso 1 1 calc R . .
C29 C 0.0404(2) 0.6972(2) 0.3969(2) 0.0350(11) Uani 1 1 d . . .
H29A H 0.0036 0.7026 0.3482 0.053 Uiso 1 1 calc R . .
H29B H 0.0444 0.6506 0.4104 0.053 Uiso 1 1 calc R . .
H29C H 0.0895 0.7133 0.3951 0.053 Uiso 1 1 calc R . .
C25 C -0.0272(2) 0.9152(2) 0.5068(2) 0.0321(11) Uani 1 1 d . . .
H25A H 0.0237 0.9331 0.5158 0.048 Uiso 1 1 calc R . .
H25B H -0.0479 0.9290 0.5466 0.048 Uiso 1 1 calc R . .
H25C H -0.0593 0.9315 0.4593 0.048 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'
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'
Zn Zn 0.2839 1.4301 '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
C44 N30 C40 107.1(3) . . ?
C44 N30 C42 111.3(3) . . ?
C40 N30 C42 110.3(3) . . ?
C44 N30 C38 111.2(3) . . ?
C40 N30 C38 111.3(3) . . ?
C42 N30 C38 105.7(3) . . ?
C19 C20 C21 121.0(3) . . ?
C34 N29 C32 109.0(3) . . ?
C34 N29 C36 108.5(3) . . ?
C32 N29 C36 112.1(3) . . ?
C34 N29 C30 111.7(3) . . ?
C32 N29 C30 107.3(3) . . ?
C36 N29 C30 108.3(3) . . ?
C17 C18 C19 118.8(3) . . ?
C20 C19 C18 120.7(3) . . ?
N30 C44 C45 115.5(3) . . ?
C43 C42 N30 115.5(3) . . ?
N29 C34 C35 115.7(3) . . ?
C41 C40 N30 114.7(3) . . ?
C37 C36 N29 116.1(3) . . ?
C39 C38 N30 115.1(3) . . ?
C31 C30 N29 115.6(3) . . ?
C23 C22 N28 115.7(3) . . ?
C12 C11 C10 119.1(3) . . ?
C33 C32 N29 116.4(3) . . ?
N25 Zn2 N16 114.51(13) . . ?
N25 Zn2 N13 110.58(13) . . ?
N16 Zn2 N13 106.02(12) . . ?
N25 Zn2 N19 111.88(12) . . ?
N16 Zn2 N19 106.81(12) . . ?
N13 Zn2 N19 106.55(12) . . ?
N22 Zn1 N4 113.41(13) . . ?
N22 Zn1 N7 113.53(13) . . ?
N4 Zn1 N7 109.44(12) . . ?
N22 Zn1 N10 112.73(13) . . ?
N4 Zn1 N10 104.77(12) . . ?
N7 Zn1 N10 102.04(12) . . ?
O4 Mn2 O1 178.73(11) . . ?
O4 Mn2 O3 86.98(10) . . ?
O1 Mn2 O3 92.47(10) . . ?
O4 Mn2 N2 90.68(11) . . ?
O1 Mn2 N2 89.89(11) . . ?
O3 Mn2 N2 177.48(11) . . ?
O4 Mn2 N7 89.57(10) . . ?
O1 Mn2 N7 91.58(10) . . ?
O3 Mn2 N7 90.82(10) . . ?
N2 Mn2 N7 88.23(11) . . ?
O4 Mn2 N16 89.62(10) . . ?
O1 Mn2 N16 89.31(10) . . ?
O3 Mn2 N16 96.74(10) . . ?
N2 Mn2 N16 84.16(11) . . ?
N7 Mn2 N16 172.34(11) . . ?
O2 Mn1 O1 179.78(12) . . ?
O2 Mn1 O7 87.70(10) . . ?
O1 Mn1 O7 92.08(10) . . ?
O2 Mn1 N1 90.33(11) . . ?
O1 Mn1 N1 89.88(11) . . ?
O7 Mn1 N1 177.90(11) . . ?
O2 Mn1 N4 91.98(11) . . ?
O1 Mn1 N4 88.01(10) . . ?
O7 Mn1 N4 96.48(10) . . ?
N1 Mn1 N4 84.31(11) . . ?
O2 Mn1 N13 91.34(10) . . ?
O1 Mn1 N13 88.70(10) . . ?
O7 Mn1 N13 93.29(10) . . ?
N1 Mn1 N13 86.02(11) . . ?
N4 Mn1 N13 169.79(11) . . ?
O6 Mn3 O1 177.57(10) . . ?
O6 Mn3 O5 87.62(10) . . ?
O1 Mn3 O5 92.39(10) . . ?
O6 Mn3 N3 91.04(11) . . ?
O1 Mn3 N3 89.26(11) . . ?
O5 Mn3 N3 172.53(11) . . ?
O6 Mn3 N10 90.09(11) . . ?
O1 Mn3 N10 87.49(10) . . ?
O5 Mn3 N10 94.69(10) . . ?
N3 Mn3 N10 92.66(11) . . ?
O6 Mn3 N19 95.60(10) . . ?
O1 Mn3 N19 86.83(10) . . ?
O5 Mn3 N19 89.94(10) . . ?
N3 Mn3 N19 82.87(11) . . ?
N10 Mn3 N19 172.82(11) . . ?
N2 O5 Mn3 118.24(19) . . ?
C21 O6 Mn3 131.1(2) . . ?
C8 N2 O5 114.3(3) . . ?
C8 N2 Mn2 127.5(2) . . ?
O5 N2 Mn2 118.0(2) . . ?
C1 N1 O3 114.0(3) . . ?
C1 N1 Mn1 127.9(2) . . ?
O3 N1 Mn1 118.0(2) . . ?
N3 O7 Mn1 118.88(19) . . ?
C15 N3 O7 113.3(3) . . ?
C15 N3 Mn3 127.6(2) . . ?
O7 N3 Mn3 118.8(2) . . ?
N27 N26 N25 175.9(4) . . ?
Mn2 O1 Mn3 120.01(12) . . ?
Mn2 O1 Mn1 119.76(12) . . ?
Mn3 O1 Mn1 120.21(12) . . ?
N20 N19 Zn2 118.9(2) . . ?
N20 N19 Mn3 113.8(2) . . ?
Zn2 N19 Mn3 113.32(12) . . ?
N1 O3 Mn2 119.62(19) . . ?
N18 N17 N16 176.9(4) . . ?
N11 N10 Zn1 124.1(2) . . ?
N11 N10 Mn3 117.4(2) . . ?
Zn1 N10 Mn3 116.50(14) . . ?
N8 N7 Zn1 126.2(2) . . ?
N8 N7 Mn2 109.3(2) . . ?
Zn1 N7 Mn2 110.69(12) . . ?
N21 N20 N19 177.4(4) . . ?
N15 N14 N13 177.3(4) . . ?
N26 N25 Zn2 125.1(3) . . ?
N6 N5 N4 176.4(4) . . ?
N17 N16 Zn2 125.4(2) . . ?
N17 N16 Mn2 116.8(2) . . ?
Zn2 N16 Mn2 112.23(13) . . ?
C7 O2 Mn1 131.3(2) . . ?
N5 N4 Zn1 126.6(2) . . ?
N5 N4 Mn1 116.6(2) . . ?
Zn1 N4 Mn1 116.23(14) . . ?
C14 O4 Mn2 129.6(2) . . ?
N12 N11 N10 177.6(4) . . ?
N9 N8 N7 176.2(4) . . ?
O6 C21 C20 118.7(3) . . ?
O6 C21 C16 122.7(3) . . ?
C20 C21 C16 118.5(3) . . ?
C14 C9 C10 119.0(3) . . ?
C14 C9 C8 124.2(3) . . ?
C10 C9 C8 116.9(3) . . ?
N2 C8 C9 122.2(3) . . ?
C18 C17 C16 121.9(3) . . ?
N23 N22 Zn1 126.2(3) . . ?
N1 C1 C2 123.1(3) . . ?
C11 C10 C9 121.0(3) . . ?
N14 N13 Zn2 123.2(2) . . ?
N14 N13 Mn1 112.9(2) . . ?
Zn2 N13 Mn1 112.46(13) . . ?
C28 N28 C22 111.0(3) . . ?
C28 N28 C26 111.2(3) . . ?
C22 N28 C26 106.0(3) . . ?
C28 N28 C24 107.0(3) . . ?
C22 N28 C24 110.9(3) . . ?
C26 N28 C24 110.9(3) . . ?
C5 C6 C7 120.6(3) . . ?
O4 C14 C13 118.2(3) . . ?
O4 C14 C9 122.8(3) . . ?
C13 C14 C9 118.9(3) . . ?
N3 C15 C16 123.3(3) . . ?
C25 C24 N28 115.1(3) . . ?
N24 N23 N22 176.6(4) . . ?
O2 C7 C6 118.1(3) . . ?
O2 C7 C2 122.8(3) . . ?
C6 C7 C2 119.1(3) . . ?
C27 C26 N28 115.2(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 117.2(3) . . ?
C7 C2 C1 123.8(3) . . ?
C11 C12 C13 121.2(3) . . ?
C3 C4 C5 118.9(3) . . ?
C12 C13 C14 120.7(3) . . ?
C6 C5 C4 121.0(3) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 C15 117.1(3) . . ?
C21 C16 C15 123.9(3) . . ?
C4 C3 C2 121.4(3) . . ?
N28 C28 C29 115.8(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
O8 C46 1.418(5) . ?
N30 C44 1.513(4) . ?
N30 C40 1.518(4) . ?
N30 C42 1.519(4) . ?
N30 C38 1.524(4) . ?
C20 C19 1.377(5) . ?
C20 C21 1.393(5) . ?
N29 C34 1.510(4) . ?
N29 C32 1.517(5) . ?
N29 C36 1.521(4) . ?
N29 C30 1.529(4) . ?
C18 C17 1.371(5) . ?
C18 C19 1.396(5) . ?
C45 C44 1.511(5) . ?
C42 C43 1.517(5) . ?
C34 C35 1.519(5) . ?
C40 C41 1.507(5) . ?
C36 C37 1.508(5) . ?
C31 C30 1.514(5) . ?
C38 C39 1.516(5) . ?
C22 C23 1.502(5) . ?
C22 N28 1.524(4) . ?
C11 C12 1.376(5) . ?
C11 C10 1.385(5) . ?
C32 C33 1.509(5) . ?
Zn2 N25 1.966(3) . ?
Zn2 N16 1.993(3) . ?
Zn2 N13 1.997(3) . ?
Zn2 N19 2.005(3) . ?
Zn1 N22 1.972(3) . ?
Zn1 N4 1.994(3) . ?
Zn1 N7 2.000(3) . ?
Zn1 N10 2.002(3) . ?
Mn2 O4 1.872(2) . ?
Mn2 O1 1.883(2) . ?
Mn2 O3 1.910(2) . ?
Mn2 N2 2.014(3) . ?
Mn2 N7 2.354(3) . ?
Mn2 N16 2.354(3) . ?
Mn1 O2 1.873(2) . ?
Mn1 O1 1.897(2) . ?
Mn1 O7 1.900(2) . ?
Mn1 N1 2.006(3) . ?
Mn1 N4 2.301(3) . ?
Mn1 N13 2.360(3) . ?
Mn3 O6 1.870(2) . ?
Mn3 O1 1.882(2) . ?
Mn3 O5 1.923(2) . ?
Mn3 N3 2.007(3) . ?
Mn3 N10 2.306(3) . ?
Mn3 N19 2.392(3) . ?
O5 N2 1.378(3) . ?
O6 C21 1.342(4) . ?
N2 C8 1.301(4) . ?
N1 C1 1.303(4) . ?
N1 O3 1.378(3) . ?
O7 N3 1.378(3) . ?
N3 C15 1.301(4) . ?
N26 N27 1.164(5) . ?
N26 N25 1.193(4) . ?
N19 N20 1.217(4) . ?
N17 N18 1.152(4) . ?
N17 N16 1.214(4) . ?
N10 N11 1.214(4) . ?
N7 N8 1.218(4) . ?
N20 N21 1.152(4) . ?
N14 N15 1.148(4) . ?
N14 N13 1.219(4) . ?
N5 N6 1.146(4) . ?
N5 N4 1.214(4) . ?
O2 C7 1.333(4) . ?
O4 C14 1.330(4) . ?
N11 N12 1.151(4) . ?
N8 N9 1.148(4) . ?
C21 C16 1.418(5) . ?
C9 C14 1.407(5) . ?
C9 C10 1.410(5) . ?
C9 C8 1.459(5) . ?
N24 N23 1.160(4) . ?
C17 C16 1.398(5) . ?
N22 N23 1.193(4) . ?
C1 C2 1.449(5) . ?
N28 C28 1.509(4) . ?
N28 C26 1.521(4) . ?
N28 C24 1.526(4) . ?
C6 C5 1.388(5) . ?
C6 C7 1.396(5) . ?
C14 C13 1.396(5) . ?
C15 C16 1.453(5) . ?
C24 C25 1.507(5) . ?
C7 C2 1.419(5) . ?
C26 C27 1.516(5) . ?
C2 C3 1.406(5) . ?
C12 C13 1.380(5) . ?
C4 C3 1.386(5) . ?
C4 C5 1.394(5) . ?
C28 C29 1.517(5) . ?
