#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101377.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_7101377
loop_
_publ_author_name
'Myoung Soo Lah.'
'Rohith P. John'
'Kyungjin Lee.'
'Dohyun Moon.'
'Jaejoon Park.'
_publ_section_title
;
Encapsulation of a guest molecule in a strained form:
An extended 36-membered dodecanuclear manganese metallamacrocycle that
accommodates a cyclooctane in the S4 symmetry conformation
;
_journal_issue                   35
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b607675k
_journal_year                    2006
_chemical_formula_sum            'C186 H240 Mn12 N24 O48'
_chemical_formula_weight         4239.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.189(3)
_cell_length_b                   27.189(3)
_cell_length_c                   18.904(4)
_cell_measurement_reflns_used    7306
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.63
_cell_volume                     13974(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.1a'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67612
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         16082
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0853
_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)+(0.0622P)²+57.6840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                12169
_reflns_number_total             16082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607675k.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               7101377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
Mn1A Mn 0.56844(2) 0.02626(2) 0.27449(3) 0.02313(14) Uani 1 1 d .
O1A O 0.52710(11) 0.06105(11) 0.21341(16) 0.0295(6) Uani 1 1 d .
O2A O 0.67122(10) 0.08352(12) 0.13354(15) 0.0291(7) Uani 1 1 d .
O3A O 0.62042(10) -0.00424(12) 0.32918(14) 0.0268(6) Uani 1 1 d .
O4A O 0.57405(16) 0.09318(15) 0.3425(2) 0.0472(10) Uani 1 1 d .
H4OA H 0.569(3) 0.118(3) 0.324(4) 0.071 Uiso 1 1 d .
N1A N 0.62490(11) 0.04371(13) 0.21664(17) 0.0215(7) Uani 1 1 d .
N2A N 0.67082(12) 0.02801(13) 0.24443(17) 0.0229(7) Uani 1 1 d .
C1A C 0.53693(16) 0.08221(15) 0.1502(2) 0.0257(8) Uani 1 1 d .
C2A C 0.58453(16) 0.08763(17) 0.1218(2) 0.0282(9) Uani 1 1 d .
C3A C 0.58959(19) 0.1098(2) 0.0548(2) 0.0409(12) Uani 1 1 d .
H3A H 0.6215 0.1125 0.0346 0.049 Uiso 1 1 calc R
C4A C 0.54971(19) 0.1278(2) 0.0174(3) 0.0473(14) Uani 1 1 d .
H4A H 0.5542 0.1429 -0.0274 0.057 Uiso 1 1 calc R
C5A C 0.50291(18) 0.12337(19) 0.0466(3) 0.0389(11) Uani 1 1 d .
H5A H 0.4752 0.1355 0.0215 0.047 Uiso 1 1 calc R
C6A C 0.49655(18) 0.10150(18) 0.1117(3) 0.0362(11) Uani 1 1 d .
H6A H 0.4644 0.0993 0.1312 0.043 Uiso 1 1 calc R
C7A C 0.62892(15) 0.07085(15) 0.1583(2) 0.0237(8) Uani 1 1 d .
C8A C 0.66402(15) 0.00244(16) 0.3022(2) 0.0252(8) Uani 1 1 d .
C9A C 0.70755(15) -0.01963(15) 0.33882(19) 0.0227(8) Uani 1 1 d .
H9A H 0.7370 -0.0165 0.3074 0.027 Uiso 1 1 calc R
C10A C 0.69751(18) -0.07478(17) 0.3522(3) 0.0391(11) Uani 1 1 d .
H10A H 0.6670 -0.0784 0.3803 0.047 Uiso 1 1 calc R
H10B H 0.6925 -0.0917 0.3063 0.047 Uiso 1 1 calc R
C11A C 0.7406(2) -0.0993(2) 0.3920(4) 0.0525(15) Uani 1 1 d .
H11A H 0.7318 -0.1337 0.4034 0.063 Uiso 1 1 calc R
H11B H 0.7700 -0.0998 0.3612 0.063 Uiso 1 1 calc R
C12A C 0.7521(2) -0.0717(2) 0.4595(3) 0.0535(16) Uani 1 1 d .
H12A H 0.7241 -0.0752 0.4927 0.064 Uiso 1 1 calc R
H12B H 0.7814 -0.0866 0.4821 0.064 Uiso 1 1 calc R
C13A C 0.76182(18) -0.0176(2) 0.4468(2) 0.0434(13) Uani 1 1 d .
H13A H 0.7918 -0.0137 0.4176 0.052 Uiso 1 1 calc R
H13B H 0.7675 -0.0009 0.4926 0.052 Uiso 1 1 calc R
C14A C 0.71850(16) 0.00602(19) 0.4093(2) 0.0318(10) Uani 1 1 d .
H14A H 0.7258 0.0412 0.4005 0.038 Uiso 1 1 calc R
H14B H 0.6891 0.0042 0.4401 0.038 Uiso 1 1 calc R
C15A C 0.5820(4) 0.0967(3) 0.4156(4) 0.102(3) Uani 1 1 d .
H15A H 0.5613 0.0726 0.4402 0.153 Uiso 1 1 calc R
H15B H 0.5735 0.1299 0.4318 0.153 Uiso 1 1 calc R
H15C H 0.6167 0.0901 0.4260 0.153 Uiso 1 1 calc R
Mn1B Mn 0.72924(2) 0.07665(2) 0.19651(3) 0.02412(15) Uani 1 1 d .
O1B O 0.70786(11) 0.12837(11) 0.25370(17) 0.0316(7) Uani 1 1 d .
O2B O 0.84439(10) 0.08065(11) 0.34275(14) 0.0237(6) Uani 1 1 d .
O3B O 0.76168(11) 0.02419(12) 0.14531(15) 0.0296(7) Uani 1 1 d .
O4B O 0.76219(13) 0.13066(14) 0.11757(18) 0.0425(8) Uani 1 1 d .
N1B N 0.78794(11) 0.06864(13) 0.25487(17) 0.0224(7) Uani 1 1 d .
N2B N 0.82125(12) 0.03214(13) 0.23039(17) 0.0233(7) Uani 1 1 d .
C1B C 0.72463(16) 0.14195(16) 0.3184(2) 0.0280(9) Uani 1 1 d .
C2B C 0.76968(15) 0.12671(15) 0.3482(2) 0.0239(8) Uani 1 1 d .
C3B C 0.78448(18) 0.14657(16) 0.4137(2) 0.0312(9) Uani 1 1 d .
H3B H 0.8152 0.1371 0.4334 0.037 Uiso 1 1 calc R
C4B C 0.7550(2) 0.17963(19) 0.4498(3) 0.0434(12) Uani 1 1 d .
H4B H 0.7657 0.1929 0.4937 0.052 Uiso 1 1 calc R
C5B C 0.7093(2) 0.1936(2) 0.4218(3) 0.0461(13) Uani 1 1 d .
H5B H 0.6888 0.2157 0.4470 0.055 Uiso 1 1 calc R
C6B C 0.69443(18) 0.17504(18) 0.3573(3) 0.0380(11) Uani 1 1 d .
H6B H 0.6634 0.1845 0.3386 0.046 Uiso 1 1 calc R
C7B C 0.80218(15) 0.09129(15) 0.3141(2) 0.0239(8) Uani 1 1 d .
C8B C 0.80374(14) 0.01076(16) 0.1743(2) 0.0236(8) Uani 1 1 d .
C9B C 0.83142(15) -0.03052(17) 0.1408(2) 0.0279(9) Uani 1 1 d .
H9B H 0.8566 -0.0422 0.1755 0.033 Uiso 1 1 calc R
C10B C 0.85848(18) -0.0142(2) 0.0734(3) 0.0424(12) Uani 1 1 d .
H10C H 0.8814 0.0129 0.0848 0.051 Uiso 1 1 calc R
H10D H 0.8344 -0.0020 0.0383 0.051 Uiso 1 1 calc R
C11B C 0.8873(2) -0.0577(3) 0.0420(3) 0.0633(18) Uani 1 1 d .
H11C H 0.9039 -0.0471 -0.0021 0.076 Uiso 1 1 calc R
H11D H 0.9129 -0.0683 0.0759 0.076 Uiso 1 1 calc R
C12B C 0.8537(3) -0.1005(3) 0.0259(3) 0.068(2) Uani 1 1 d .
H12C H 0.8736 -0.1283 0.0081 0.082 Uiso 1 1 calc R
H12D H 0.8304 -0.0908 -0.0119 0.082 Uiso 1 1 calc R
C13B C 0.8243(2) -0.1174(2) 0.0910(3) 0.0566(16) Uani 1 1 d .
H13C H 0.8005 -0.1432 0.0768 0.068 Uiso 1 1 calc R
H13D H 0.8470 -0.1318 0.1264 0.068 Uiso 1 1 calc R
C14B C 0.79700(18) -0.07423(18) 0.1236(3) 0.0381(11) Uani 1 1 d .
H14C H 0.7806 -0.0852 0.1676 0.046 Uiso 1 1 calc R
H14D H 0.7711 -0.0631 0.0904 0.046 Uiso 1 1 calc R
C15B C 0.8124(2) 0.1304(4) 0.1006(4) 0.095(3) Uani 1 1 d .
H15D H 0.8318 0.1278 0.1441 0.142 Uiso 1 1 calc R
H15E H 0.8209 0.1610 0.0761 0.142 Uiso 1 1 calc R
H15F H 0.8196 0.1023 0.0699 0.142 Uiso 1 1 calc R
Mn1C Mn 0.89400(2) 0.04381(2) 0.28806(3) 0.02229(14) Uani 1 1 d .
O1C O 0.90730(11) 0.09799(11) 0.23015(16) 0.0306(7) Uani 1 1 d .
O2C O 1.00670(11) -0.01394(10) 0.16288(15) 0.0257(6) Uani 1 1 d .
O3C O 0.89043(10) -0.01720(10) 0.34129(14) 0.0240(6) Uani 1 1 d .
O4C O 0.94839(15) 0.07379(14) 0.3659(2) 0.0438(9) Uani 1 1 d .
H4OC H 0.968(3) 0.093(3) 0.358(4) 0.066 Uiso 1 1 d .
N1C N 0.94365(12) 0.00521(12) 0.23824(17) 0.0228(7) Uani 1 1 d .
N2C N 0.95300(13) -0.04194(13) 0.26715(17) 0.0253(7) Uani 1 1 d .
C1C C 0.93603(17) 0.10069(18) 0.1727(2) 0.0337(10) Uani 1 1 d .
C2C C 0.96659(15) 0.06303(18) 0.1474(2) 0.0306(10) Uani 1 1 d .
C3C C 0.9947(2) 0.0710(2) 0.0853(3) 0.0500(15) Uani 1 1 d .
H3C H 1.0151 0.0454 0.0678 0.060 Uiso 1 1 calc R
C4C C 0.9928(3) 0.1153(3) 0.0499(4) 0.076(2) Uani 1 1 d .
H4C H 1.0128 0.1207 0.0094 0.091 Uiso 1 1 calc R
C5C C 0.9613(3) 0.1520(3) 0.0744(4) 0.074(2) Uani 1 1 d .
H5C H 0.9587 0.1819 0.0486 0.088 Uiso 1 1 calc R
C6C C 0.9339(2) 0.1460(2) 0.1347(3) 0.0548(16) Uani 1 1 d .
H6C H 0.9135 0.1720 0.1511 0.066 Uiso 1 1 calc R
C7C C 0.97268(15) 0.01578(16) 0.1837(2) 0.0248(8) Uani 1 1 d .
C8C C 0.92220(14) -0.04940(15) 0.3202(2) 0.0219(8) Uani 1 1 d .
C9C C 0.92499(16) -0.09914(15) 0.3570(2) 0.0257(8) Uani 1 1 d .
H9C H 0.9436 -0.1223 0.3259 0.031 Uiso 1 1 calc R
C10C C 0.95210(18) -0.09535(18) 0.4283(2) 0.0336(10) Uani 1 1 d .
H10E H 0.9857 -0.0824 0.4205 0.040 Uiso 1 1 calc R
H10F H 0.9344 -0.0722 0.4597 0.040 Uiso 1 1 calc R
C11C C 0.9551(2) -0.1460(2) 0.4638(3) 0.0507(14) Uani 1 1 d .
H11E H 0.9717 -0.1428 0.5102 0.061 Uiso 1 1 calc R
H11F H 0.9749 -0.1684 0.4339 0.061 Uiso 1 1 calc R
C12C C 0.9033(2) -0.1677(2) 0.4743(3) 0.0554(16) Uani 1 1 d .
H12E H 0.9061 -0.2013 0.4940 0.066 Uiso 1 1 calc R
H12F H 0.8849 -0.1474 0.5088 0.066 Uiso 1 1 calc R
C13C C 0.8754(2) -0.1696(2) 0.4063(3) 0.0538(15) Uani 1 1 d .
H13E H 0.8416 -0.1812 0.4159 0.065 Uiso 1 1 calc R
H13F H 0.8913 -0.1938 0.3745 0.065 Uiso 1 1 calc R
C14C C 0.87279(18) -0.11996(18) 0.3686(3) 0.0383(11) Uani 1 1 d .
H14E H 0.8533 -0.0966 0.3973 0.046 Uiso 1 1 calc R
H14F H 0.8562 -0.1240 0.3223 0.046 Uiso 1 1 calc R
C15C C 0.9795(2) 0.0464(3) 0.4113(3) 0.0619(17) Uani 1 1 d .
H15G H 0.9598 0.0313 0.4489 0.093 Uiso 1 1 calc R
H15H H 1.0040 0.0684 0.4324 0.093 Uiso 1 1 calc R
H15I H 0.9961 0.0207 0.3842 0.093 Uiso 1 1 calc R
C1H C 0.7221(15) -0.2063(12) 0.266(2) 0.064(8) Uiso 0.25 1 d PD
C2H C 0.7766(16) -0.2044(11) 0.243(3) 0.084(17) Uiso 0.25 1 d PD
C3H C 0.8023(8) -0.2518(17) 0.269(2) 0.073(9) Uiso 0.25 1 d PD
C4H C 0.7772(13) -0.2971(10) 0.2356(17) 0.052(7) Uiso 0.25 1 d PD
C5H C 0.7232(14) -0.2992(11) 0.2593(19) 0.058(11) Uiso 0.25 1 d PD
C6H C 0.6959(9) -0.2521(17) 0.236(2) 0.074(9) Uiso 0.25 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
O1A Mn1A O3A 170.12(13) . .
O1A Mn1A N1A 90.22(13) . .
O3A Mn1A N1A 80.12(12) . .
O1A Mn1A O2C 93.19(13) . 8_646
O3A Mn1A O2C 96.46(12) . 8_646
N1A Mn1A O2C 176.58(13) . 8_646
O1A Mn1A O4A 89.10(15) . .
O3A Mn1A O4A 89.52(15) . .
N1A Mn1A O4A 94.06(14) . .
O2C Mn1A O4A 85.73(13) 8_646 .
O1A Mn1A N2C 92.25(13) . 8_646
O3A Mn1A N2C 92.36(13) . 8_646
N1A Mn1A N2C 105.72(13) . 8_646
O2C Mn1A N2C 74.43(12) 8_646 8_646
O4A Mn1A N2C 160.16(13) . 8_646
C1A O1A Mn1A 130.0(3) . .
C7A O2A Mn1B 117.8(3) . .
C8A O3A Mn1A 113.2(2) . .
C15A O4A Mn1A 129.3(5) . .
C7A N1A N2A 113.6(3) . .
C7A N1A Mn1A 131.8(3) . .
N2A N1A Mn1A 114.4(2) . .
C8A N2A N1A 110.1(3) . .
C8A N2A Mn1B 138.3(3) . .
N1A N2A Mn1B 107.1(2) . .
O1A C1A C2A 124.2(4) . .
O1A C1A C6A 117.2(4) . .
C2A C1A C6A 118.5(4) . .
C1A C2A C3A 118.5(4) . .
C1A C2A C7A 123.1(4) . .
C3A C2A C7A 118.4(4) . .
C4A C3A C2A 122.2(5) . .
C3A C4A C5A 118.9(5) . .
C6A C5A C4A 120.4(4) . .
C5A C6A C1A 121.4(5) . .
O2A C7A N1A 121.5(4) . .
O2A C7A C2A 118.8(4) . .
N1A C7A C2A 119.7(4) . .
O3A C8A N2A 122.0(4) . .
O3A C8A C9A 118.8(3) . .
N2A C8A C9A 119.2(4) . .
C8A C9A C14A 111.9(3) . .
C8A C9A C10A 109.0(3) . .
C14A C9A C10A 109.5(4) . .
C11A C10A C9A 111.4(4) . .
C12A C11A C10A 110.8(5) . .
C13A C12A C11A 112.6(4) . .
C12A C13A C14A 110.5(4) . .
C13A C14A C9A 111.4(4) . .
O1B Mn1B O3B 170.52(13) . .
O1B Mn1B N1B 90.65(14) . .
O3B Mn1B N1B 80.09(13) . .
O1B Mn1B O2A 91.66(13) . .
O3B Mn1B O2A 97.56(13) . .
N1B Mn1B O2A 177.43(13) . .
O1B Mn1B N2A 89.41(13) . .
O3B Mn1B N2A 95.14(13) . .
N1B Mn1B N2A 106.44(13) . .
O2A Mn1B N2A 74.72(12) . .
O1B Mn1B O4B 90.93(14) . .
O3B Mn1B O4B 88.19(14) . .
N1B Mn1B O4B 96.93(13) . .
O2A Mn1B O4B 81.89(12) . .
N2A Mn1B O4B 156.61(12) . .
C1B O1B Mn1B 128.5(3) . .
C7B O2B Mn1C 119.9(2) . .
C8B O3B Mn1B 113.0(2) . .
C15B O4B Mn1B 122.0(4) . .
C7B N1B N2B 114.2(3) . .
C7B N1B Mn1B 131.3(3) . .
N2B N1B Mn1B 114.5(2) . .
C8B N2B N1B 110.1(3) . .
C8B N2B Mn1C 140.4(3) . .
N1B N2B Mn1C 107.5(2) . .
O1B C1B C2B 124.9(4) . .
O1B C1B C6B 116.4(4) . .
C2B C1B C6B 118.7(4) . .
C3B C2B C1B 119.1(4) . .
C3B C2B C7B 117.9(4) . .
C1B C2B C7B 123.0(4) . .
C4B C3B C2B 121.1(4) . .
C3B C4B C5B 120.1(5) . .
C6B C5B C4B 119.7(4) . .
C5B C6B C1B 121.2(5) . .
O2B C7B N1B 120.1(4) . .
O2B C7B C2B 119.9(4) . .
N1B C7B C2B 120.0(4) . .
N2B C8B O3B 122.2(4) . .
N2B C8B C9B 119.9(4) . .
O3B C8B C9B 117.9(4) . .
C8B C9B C10B 112.1(4) . .
C8B C9B C14B 111.2(4) . .
C10B C9B C14B 109.7(4) . .
C9B C10B C11B 110.1(5) . .
C12B C11B C10B 111.2(5) . .
C11B C12B C13B 112.6(5) . .
C14B C13B C12B 110.2(5) . .
C13B C14B C9B 112.5(4) . .
O1C Mn1C O3C 170.15(13) . .
O1C Mn1C N1C 90.42(14) . .
O3C Mn1C N1C 79.95(13) . .
O1C Mn1C O2B 92.23(13) . .
O3C Mn1C O2B 97.35(12) . .
N1C Mn1C O2B 177.04(13) . .
O1C Mn1C O4C 88.29(14) . .
O3C Mn1C O4C 90.20(13) . .
N1C Mn1C O4C 93.21(15) . .
O2B Mn1C O4C 85.55(13) . .
O1C Mn1C N2B 89.86(13) . .
O3C Mn1C N2B 94.90(12) . .
N1C Mn1C N2B 107.12(13) . .
O2B Mn1C N2B 74.23(11) . .
O4C Mn1C N2B 159.60(14) . .
C1C O1C Mn1C 129.1(3) . .
C7C O2C Mn1A 118.8(2) . 7_666
C8C O3C Mn1C 112.7(2) . .
C15C O4C Mn1C 127.0(4) . .
C7C N1C N2C 112.8(3) . .
C7C N1C Mn1C 131.9(3) . .
N2C N1C Mn1C 115.1(2) . .
C8C N2C N1C 108.5(3) . .
C8C N2C Mn1A 140.7(3) . 7_666
N1C N2C Mn1A 108.2(2) . 7_666
O1C C1C C2C 125.6(4) . .
O1C C1C C6C 115.6(4) . .
C2C C1C C6C 118.8(4) . .
C1C C2C C3C 119.3(4) . .
C1C C2C C7C 123.2(4) . .
C3C C2C C7C 117.5(4) . .
C4C C3C C2C 121.1(5) . .
C3C C4C C5C 119.1(5) . .
C6C C5C C4C 121.6(5) . .
C5C C6C C1C 120.0(5) . .
O2C C7C N1C 121.8(4) . .
O2C C7C C2C 119.2(4) . .
N1C C7C C2C 119.0(4) . .
O3C C8C N2C 123.6(4) . .
O3C C8C C9C 119.6(3) . .
N2C C8C C9C 116.8(4) . .
C8C C9C C10C 111.4(3) . .
C8C C9C C14C 110.1(4) . .
C10C C9C C14C 109.9(4) . .
C11C C10C C9C 110.4(4) . .
C10C C11C C12C 110.6(5) . .
C13C C12C C11C 111.4(4) . .
C12C C13C C14C 113.3(5) . .
C13C C14C C9C 110.3(4) . .
C4H C1H C2H 85(8) 2_645 8_646
C4H C1H C6H 82(7) 2_645 7_666
C2H C1H C6H 153(7) 8_646 7_666
C4H C1H C5H 65(5) 2_645 7_666
C2H C1H C5H 20(6) 8_646 7_666
C6H C1H C5H 141(8) 7_666 7_666
C4H C1H C3H 48(4) 2_645 8_646
C2H C1H C3H 123(9) 8_646 8_646
C6H C1H C3H 35(3) 7_666 8_646
C5H C1H C3H 107(6) 7_666 8_646
C4H C1H C3H 101(5) 2_645 2_645
C2H C1H C3H 22(6) 8_646 2_645
C6H C1H C3H 142(4) 7_666 2_645
C5H C1H C3H 40(3) 7_666 2_645
C3H C1H C3H 127(4) 8_646 2_645
C4H C1H C5H 83(5) 2_645 2_645
C2H C1H C5H 138(5) 8_646 2_645
C6H C1H C5H 16(2) 7_666 2_645
C5H C1H C5H 132(4) 7_666 2_645
C3H C1H C5H 34(3) 8_646 2_645
C3H C1H C5H 126(3) 2_645 2_645
C4H C1H C6H 78(4) 2_645 .
C2H C1H C6H 17(4) 8_646 .
C6H C1H C6H 136(4) 7_666 .
C5H C1H C6H 23(3) 7_666 .
C3H C1H C6H 108(3) 8_646 .
C3H C1H C6H 23.6(17) 2_645 .
C5H C1H C6H 121(2) 2_645 .
C4H C1H C2H 72(4) 2_645 .
C2H C1H C2H 129(5) 8_646 .
C6H C1H C2H 24(4) 7_666 .
C5H C1H C2H 120(4) 7_666 .
C3H C1H C2H 25(3) 8_646 .
C3H C1H C2H 122(2) 2_645 .
C5H C1H C2H 12(2) 2_645 .
C6H C1H C2H 112(2) . .
C4H C1H C4H 99(5) 2_645 7_666
C2H C1H C4H 33(4) 8_646 7_666
C6H C1H C4H 127(4) 7_666 7_666
C5H C1H C4H 47(2) 7_666 7_666
C3H C1H C4H 114(3) 8_646 7_666
C3H C1H C4H 15.4(14) 2_645 7_666
C5H C1H C4H 111(2) 2_645 7_666
C6H C1H C4H 24.9(15) . 7_666
C2H C1H C4H 106.3(14) . 7_666
C5H C2H C1H 114(10) 2_645 7_666
C5H C2H C3H 103(10) 2_645 8_646
C1H C2H C3H 137(10) 7_666 8_646
C5H C2H C4H 73(10) 2_645 8_646
C1H C2H C4H 42(4) 7_666 8_646
C3H C2H C4H 153(6) 8_646 8_646
C5H C2H C6H 61(8) 2_645 7_666
C1H C2H C6H 149(7) 7_666 7_666
C3H C2H C6H 43(4) 8_646 7_666
C4H C2H C6H 120(8) 8_646 7_666
C5H C2H C6H 109(9) 2_645 2_645
C1H C2H C6H 14(4) 7_666 2_645
C3H C2H C6H 133(5) 8_646 2_645
C4H C2H C6H 37(3) 8_646 2_645
C6H C2H C6H 135(4) 7_666 2_645
C5H C2H C4H 96(8) 2_645 2_645
C1H C2H C4H 132(5) 7_666 2_645
C3H C2H C4H 18(4) 8_646 2_645
C4H C2H C4H 135(4) 8_646 2_645
C6H C2H C4H 34(4) 7_666 2_645
C6H C2H C4H 123(3) 2_645 2_645
C5H C2H C1H 76(8) 2_645 .
C1H C2H C1H 134(4) 7_666 .
C3H C2H C1H 37(6) 8_646 .
C4H C2H C1H 118(4) 8_646 .
C6H C2H C1H 20(3) 7_666 .
C6H C2H C1H 120(2) 2_645 .
C4H C2H C1H 21.9(15) 2_645 .
C5H C2H C3H 86(9) 2_645 .
C1H C2H C3H 35(6) 7_666 .
C3H C2H C3H 136(3) 8_646 .
C4H C2H C3H 21(2) 8_646 .
C6H C2H C3H 117(4) 7_666 .
C6H C2H C3H 23.7(17) 2_645 .
C4H C2H C3H 120.1(19) 2_645 .
C1H C2H C3H 108.4(13) . .
C6H C3H C2H 84(7) 2_645 7_666
C6H C3H C4H 76(6) 2_645 8_646
C2H C3H C4H 146(7) 7_666 8_646
C6H C3H C5H 63(4) 2_645 8_646
C2H C3H C5H 22(5) 7_666 8_646
C4H C3H C5H 134(7) 8_646 8_646
C6H C3H C1H 45(4) 2_645 7_666
C2H C3H C1H 118(8) 7_666 7_666
C4H C3H C1H 32(3) 8_646 7_666
C5H C3H C1H 102(6) 8_646 7_666
C6H C3H C1H 98(4) 2_645 2_645
C2H C3H C1H 21(5) 7_666 2_645
C4H C3H C1H 139(3) 8_646 2_645
C5H C3H C1H 41(3) 8_646 2_645
C1H C3H C1H 121(3) 7_666 2_645
C6H C3H C4H 77(4) 2_645 .
C2H C3H C4H 15(4) 7_666 .
C4H C3H C4H 132(4) 8_646 .
C5H C3H C4H 23(3) 8_646 .
C1H C3H C4H 105(3) 7_666 .
C1H C3H C4H 21.5(16) 2_645 .
C6H C3H C2H 65(4) 2_645 .
C2H C3H C2H 124(4) 7_666 .
C4H C3H C2H 22(3) 8_646 .
C5H C3H C2H 115(3) 8_646 .
C1H C3H C2H 22(3) 7_666 .
C1H C3H C2H 118.6(19) 2_645 .
C4H C3H C2H 109.6(13) . .
C6H C3H C5H 77(4) 2_645 2_645
C2H C3H C5H 133(4) 7_666 2_645
C4H C3H C5H 16.3(15) 8_646 2_645
C5H C3H C5H 126(4) 8_646 2_645
C1H C3H C5H 33(3) 7_666 2_645
C1H C3H C5H 123(3) 2_645 2_645
C4H C3H C5H 117.9(19) . 2_645
C2H C3H C5H 12(2) . 2_645
C6H C3H C6H 97(4) 2_645 8_646
C2H C3H C6H 32(3) 7_666 8_646
C4H C3H C6H 125(3) 8_646 8_646
C5H C3H C6H 48(2) 8_646 8_646
C1H C3H C6H 111(3) 7_666 8_646
C1H C3H C6H 13.6(15) 2_645 8_646
C4H C3H C6H 25.6(15) . 8_646
C2H C3H C6H 105.8(14) . 8_646
C5H C3H C6H 109(2) 2_645 8_646
C1H C4H C3H 99(6) 2_645 7_666
C1H C4H C5H 75(5) 2_645 8_646
C3H C4H C5H 148(3) 7_666 8_646
C1H C4H C2H 53(5) 2_645 7_666
C3H C4H C2H 137(5) 7_666 7_666
C5H C4H C2H 23(4) 8_646 7_666
C1H C4H C6H 58(5) 2_645 8_646
C3H C4H C6H 43(3) 7_666 8_646
C5H C4H C6H 129(6) 8_646 8_646
C2H C4H C6H 107(6) 7_666 8_646
C1H C4H C2H 87(4) 2_645 2_645
C3H C4H C2H 16(3) 7_666 2_645
C5H C4H C2H 134(3) 8_646 2_645
C2H C4H C2H 121(4) 7_666 2_645
C6H C4H C2H 35(4) 8_646 2_645
C1H C4H C6H 80(4) 2_645 2_645
C3H C4H C6H 129(3) 7_666 2_645
C5H C4H C6H 19.7(18) 8_646 2_645
C2H C4H C6H 31(4) 7_666 2_645
C6H C4H C6H 124(3) 8_646 2_645
C2H C4H C6H 117(3) 2_645 2_645
C1H C4H C5H 76(5) 2_645 .
C3H C4H C5H 24(4) 7_666 .
C5H C4H C5H 134(3) 8_646 .
C2H C4H C5H 116(4) 7_666 .
C6H C4H C5H 23(3) 8_646 .
C2H C4H C5H 12(2) 2_645 .
C6H C4H C5H 119.3(16) 2_645 .
C1H C4H C3H 57(5) 2_645 .
C3H C4H C3H 128(3) 7_666 .
C5H C4H C3H 25(3) 8_646 .
C2H C4H C3H 13(3) 7_666 .
C6H C4H C3H 106(3) 8_646 .
C2H C4H C3H 112(2) 2_645 .
C6H C4H C3H 23.4(16) 2_645 .
C5H C4H C3H 109.6(12) . .
C1H C4H C1H 90(5) 2_645 8_646
C3H C4H C1H 26(2) 7_666 8_646
C5H C4H C1H 122(3) 8_646 8_646
C2H C4H C1H 114(3) 7_666 8_646
C6H C4H C1H 47(2) 8_646 8_646
C2H C4H C1H 14.8(17) 2_645 8_646
C6H C4H C1H 104(2) 2_645 8_646
C5H C4H C1H 24.6(16) . 8_646
C3H C4H C1H 102.9(13) . 8_646
C2H C5H C6H 97(8) 2_645 8_646
C2H C5H C4H 85(9) 2_645 7_666
C6H C5H C4H 140(4) 8_646 7_666
C2H C5H C3H 55(8) 2_645 7_666
C6H C5H C3H 44(3) 8_646 7_666
C4H C5H C3H 132(6) 7_666 7_666
C2H C5H C1H 46(8) 2_645 8_646
C6H C5H C1H 133(6) 8_646 8_646
C4H C5H C1H 40(3) 7_666 8_646
C3H C5H C1H 98(6) 7_666 8_646
C2H C5H C1H 92(8) 2_645 2_645
C6H C5H C1H 15.3(17) 8_646 2_645
C4H C5H C1H 126(3) 7_666 2_645
C3H C5H C1H 44(4) 7_666 2_645
C1H C5H C1H 120(4) 8_646 2_645
C2H C5H C4H 72(8) 2_645 .
C6H C5H C4H 26(4) 8_646 .
C4H C5H C4H 130(3) 7_666 .
C3H C5H C4H 22(3) 7_666 .
C1H C5H C4H 109(3) 8_646 .
C1H C5H C4H 21.9(15) 2_645 .
C2H C5H C6H 60(8) 2_645 .
C6H C5H C6H 130(3) 8_646 .
C4H C5H C6H 26(4) 7_666 .
C3H C5H C6H 107(3) 7_666 .
C1H C5H C6H 18(3) 8_646 .
C1H C5H C6H 114.6(17) 2_645 .
C4H C5H C6H 110.2(12) . .
C2H C5H C3H 81(8) 2_645 2_645
C6H C5H C3H 125(3) 8_646 2_645
C4H C5H C3H 15.9(14) 7_666 2_645
C3H C5H C3H 120(4) 7_666 2_645
C1H C5H C3H 41(4) 8_646 2_645
C1H C5H C3H 110(3) 2_645 2_645
C4H C5H C3H 115.1(17) . 2_645
C6H C5H C3H 23.1(16) . 2_645
C3H C6H C1H 100(7) 2_645 8_646
C3H C6H C5H 74(5) 2_645 7_666
C1H C6H C5H 148(4) 8_646 7_666
C3H C6H C4H 62(5) 2_645 7_666
C1H C6H C4H 40(4) 8_646 7_666
C5H C6H C4H 131(7) 7_666 7_666
C3H C6H C2H 53(5) 2_645 8_646
C1H C6H C2H 136(6) 8_646 8_646
C5H C6H C2H 21(4) 7_666 8_646
C4H C6H C2H 110(7) 7_666 8_646
C3H C6H C2H 91(4) 2_645 2_645
C1H C6H C2H 13(4) 8_646 2_645
C5H C6H C2H 137(3) 7_666 2_645
C4H C6H C2H 36(3) 7_666 2_645
C2H C6H C2H 124(4) 8_646 2_645
C3H C6H C4H 80(4) 2_645 2_645
C1H C6H C4H 129(4) 8_646 2_645
C5H C6H C4H 20.2(18) 7_666 2_645
C4H C6H C4H 125(3) 7_666 2_645
C2H C6H C4H 29(4) 8_646 2_645
C2H C6H C4H 119(3) 2_645 2_645
C3H C6H C1H 58(4) 2_645 .
C1H C6H C1H 126(4) 8_646 .
C5H C6H C1H 25(3) 7_666 .
C4H C6H C1H 108(3) 7_666 .
C2H C6H C1H 13(3) 8_646 .
C2H C6H C1H 114(2) 2_645 .
C4H C6H C1H 21.7(15) 2_645 .
C3H C6H C5H 80(4) 2_645 .
C1H C6H C5H 21(5) 8_646 .
C5H C6H C5H 135(3) 7_666 .
C4H C6H C5H 24(3) 7_666 .
C2H C6H C5H 118(4) 8_646 .
C2H C6H C5H 12(3) 2_645 .
C4H C6H C5H 120.0(17) 2_645 .
C1H C6H C5H 110.4(13) . .
C3H C6H C3H 96(5) 2_645 7_666
C1H C6H C3H 24(3) 8_646 7_666
C5H C6H C3H 124(3) 7_666 7_666
C4H C6H C3H 49(2) 7_666 7_666
C2H C6H C3H 116(3) 8_646 7_666
C2H C6H C3H 15.8(18) 2_645 7_666
C4H C6H C3H 105(2) 2_645 7_666
C1H C6H C3H 104.1(13) . 7_666
C5H C6H C3H 24.9(15) . 7_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O1A 1.868(3) .
Mn1A O3A 1.937(3) .
Mn1A N1A 1.944(3) .
Mn1A O2C 1.970(3) 8_646
Mn1A O4A 2.233(4) .
Mn1A N2C 2.260(4) 8_646
O1A C1A 1.352(5) .
O2A C7A 1.289(5) .
O2A Mn1B 1.985(3) .
O3A C8A 1.303(5) .
O4A C15A 1.403(8) .
N1A C7A 1.332(5) .
N1A N2A 1.420(4) .
N2A C8A 1.307(5) .
N2A Mn1B 2.257(3) .
C1A C2A 1.409(6) .
C1A C6A 1.418(6) .
C2A C3A 1.410(6) .
C2A C7A 1.462(6) .
C3A C4A 1.383(7) .
C4A C5A 1.392(7) .
C5A C6A 1.378(7) .
C8A C9A 1.497(5) .
C9A C14A 1.533(6) .
C9A C10A 1.545(6) .
C10A C11A 1.543(6) .
C11A C12A 1.514(9) .
C12A C13A 1.514(8) .
C13A C14A 1.517(6) .
Mn1B O1B 1.867(3) .
Mn1B O3B 1.936(3) .
Mn1B N1B 1.952(3) .
Mn1B O4B 2.277(3) .
O1B C1B 1.357(5) .
O2B C7B 1.301(5) .
O2B Mn1C 1.973(3) .
O3B C8B 1.319(5) .
O4B C15B 1.402(7) .
N1B C7B 1.336(5) .
N1B N2B 1.421(5) .
N2B C8B 1.299(5) .
N2B Mn1C 2.281(3) .
C1B C2B 1.410(6) .
C1B C6B 1.423(6) .
C2B C3B 1.409(6) .
C2B C7B 1.457(6) .
C3B C4B 1.385(6) .
C4B C5B 1.402(8) .
C5B C6B 1.379(8) .
C8B C9B 1.493(6) .
C9B C10B 1.536(6) .
C9B C14B 1.547(6) .
C10B C11B 1.538(8) .
C11B C12B 1.509(10) .
C12B C13B 1.536(10) .
C13B C14B 1.521(7) .
Mn1C O1C 1.871(3) .
Mn1C O3C 1.942(3) .
Mn1C N1C 1.952(4) .
Mn1C O4C 2.239(4) .
O1C C1C 1.340(5) .
O2C C7C 1.290(5) .
O2C Mn1A 1.970(3) 7_666
O3C C8C 1.293(5) .
O4C C15C 1.416(7) .
N1C C7C 1.330(5) .
N1C N2C 1.417(5) .
N2C C8C 1.322(5) .
N2C Mn1A 2.260(4) 7_666
C1C C2C 1.403(7) .
C1C C6C 1.428(7) .
C2C C3C 1.417(6) .
C2C C7C 1.466(6) .
C3C C4C 1.377(8) .
C4C C5C 1.396(9) .
C5C C6C 1.372(8) .
C8C C9C 1.523(5) .
C9C C10C 1.540(6) .
C9C C14C 1.543(6) .
C10C C11C 1.533(6) .
C11C C12C 1.541(9) .
C12C C13C 1.494(9) .
C13C C14C 1.528(7) .
C1H C4H 0.58(4) 2_645
C1H C2H 0.69(3) 8_646
C1H C6H 0.76(3) 7_666
C1H C5H 0.88(4) 7_666
C1H C3H 1.06(6) 8_646
C1H C3H 1.32(5) 2_645
C1H C5H 1.50(5) 2_645
C1H C6H 1.538(10) .
C1H C2H 1.545(10) .
C1H C4H 2.00(4) 7_666
C2H C5H 0.33(6) 2_645
C2H C1H 0.69(3) 7_666
C2H C3H 0.73(4) 8_646
C2H C4H 0.86(5) 8_646
C2H C6H 0.91(4) 7_666
C2H C6H 1.40(4) 2_645
C2H C4H 1.47(5) 2_645
C2H C3H 1.546(10) .
C3H C6H 0.62(4) 2_645
C3H C2H 0.73(4) 7_666
C3H C4H 0.80(3) 8_646
C3H C5H 0.87(4) 8_646
C3H C1H 1.06(6) 7_666
C3H C1H 1.32(5) 2_645
C3H C4H 1.543(10) .
C3H C5H 1.56(5) 2_645
C3H C6H 1.97(4) 8_646
C4H C1H 0.58(4) 2_645
C4H C3H 0.80(3) 7_666
C4H C5H 0.82(3) 8_646
C4H C2H 0.86(5) 7_666
C4H C6H 0.88(4) 8_646
C4H C2H 1.47(5) 2_645
C4H C6H 1.53(4) 2_645
C4H C5H 1.536(10) .
C4H C1H 2.00(4) 8_646
C5H C2H 0.33(6) 2_645
C5H C6H 0.80(3) 8_646
C5H C4H 0.82(3) 7_666
C5H C3H 0.87(4) 7_666
C5H C1H 0.88(4) 8_646
C5H C1H 1.50(5) 2_645
C5H C6H 1.543(10) .
C5H C3H 1.56(5) 2_645
C6H C3H 0.62(4) 2_645
C6H C1H 0.76(3) 8_646
C6H C5H 0.80(3) 7_666
C6H C4H 0.88(4) 7_666
C6H C2H 0.91(4) 8_646
C6H C2H 1.40(4) 2_645
C6H C4H 1.53(4) 2_645
C6H C3H 1.97(4) 7_666
