#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220011.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_7220011
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C78 H52 Mn3 N4 O18'
_chemical_formula_sum            'C78 H52 Mn3 N4 O18'
_chemical_formula_weight         1498.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.683(4)
_cell_angle_beta                 106.979(3)
_cell_angle_gamma                99.307(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4610(12)
_cell_length_b                   12.1260(14)
_cell_length_c                   13.130(2)
_cell_measurement_reflns_used    2585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1555
_cell_measurement_theta_min      3.2448
_cell_volume                     1676.8(4)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             767
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6122
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0772P)²+0.8323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4020
_reflns_number_total             6122
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_database_code               7220011
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 0.71357(6) -0.14146(6) 0.24680(5) 0.0420(2) Uani 1 1 d . . .
Mn2 Mn 1.0000 0.0000 0.5000 0.0441(3) Uani 1 2 d S . .
C1 C 0.9209(7) 0.5716(5) 0.7952(4) 0.0699(18) Uani 1 1 d . . .
H1A H 0.9586 0.6523 0.8075 0.084 Uiso 1 1 calc R A 1
H1B H 0.9526 0.5295 0.7435 0.084 Uiso 1 1 calc R A 1
C2 C 0.7621(13) 0.5734(9) 0.6491(8) 0.073(4) Uani 0.490(5) 1 d P B 1
C3 C 0.8154(11) 0.6618(8) 0.6089(7) 0.054(3) Uani 0.490(5) 1 d P B 1
H3 H 0.8884 0.7149 0.6528 0.065 Uiso 0.490(5) 1 calc PR B 1
C4 C 0.7570(13) 0.6685(8) 0.5022(7) 0.058(3) Uani 0.490(5) 1 d P B 1
C5 C 0.6458(15) 0.5852(11) 0.4408(11) 0.107(5) Uani 0.490(5) 1 d PU B 1
H5 H 0.6046 0.5900 0.3698 0.129 Uiso 0.490(5) 1 calc PR B 1
C6 C 0.5957(12) 0.4984(11) 0.4799(11) 0.127(6) Uani 0.490(5) 1 d PU B 1
H6 H 0.5323 0.4376 0.4327 0.152 Uiso 0.490(5) 1 calc PRD B 1
C7 C 0.638(2) 0.5016(12) 0.5854(11) 0.151(9) Uani 0.490(5) 1 d P B 1
H7 H 0.5907 0.4594 0.6183 0.181 Uiso 0.490(5) 1 calc PR B 1
O3 O 0.8125(8) 0.5583(7) 0.7546(6) 0.070(2) Uani 0.490(5) 1 d P B 1
C2' C 0.9471(14) 0.5666(9) 0.6259(7) 0.084(4) Uani 0.510(5) 1 d P B 2
C3' C 0.9165(10) 0.6613(7) 0.5924(7) 0.047(2) Uani 0.510(5) 1 d P B 2
H3' H 0.9318 0.7302 0.6428 0.056 Uiso 0.510(5) 1 calc PR B 2
C4' C 0.8626(13) 0.6533(8) 0.4829(7) 0.070(4) Uani 0.510(5) 1 d P B 2
C5' C 0.8456(15) 0.5480(11) 0.4087(10) 0.102(4) Uani 0.510(5) 1 d PU B 2
H5' H 0.8077 0.5424 0.3344 0.123 Uiso 0.510(5) 1 calc PR B 2
C6' C 0.883(2) 0.4541(10) 0.4415(9) 0.183(12) Uani 0.510(5) 1 d P B 2
H6' H 0.8724 0.3861 0.3916 0.219 Uiso 0.510(5) 1 calc PR B 2
C7' C 0.936(2) 0.4658(11) 0.5522(10) 0.177(11) Uani 0.510(5) 1 d P B 2
H7' H 0.9642 0.4050 0.5782 0.213 Uiso 0.510(5) 1 calc PR B 2
O3' O 0.9987(7) 0.5681(5) 0.7381(4) 0.060(2) Uani 0.510(5) 1 d P B 2
C8 C 0.8150(6) 0.7622(4) 0.4492(4) 0.0630(14) Uani 1 1 d . . .
C9 C 0.9649(4) 0.5352(3) 0.9022(3) 0.0419(10) Uani 1 1 d . . .
C10 C 0.9466(4) 0.4188(3) 0.9015(3) 0.0392(10) Uani 1 1 d . . .
C11 C 0.9800(4) 0.3836(3) 0.9996(3) 0.0378(10) Uani 1 1 d . . .
C12 C 0.8923(4) 0.3308(4) 0.7940(3) 0.0486(11) Uani 1 1 d . B .
H12A H 0.9124 0.3626 0.7366 0.058 Uiso 1 1 calc R . .
H12B H 0.9271 0.2634 0.7996 0.058 Uiso 1 1 calc R . .
C13 C 0.6939(4) 0.2375(4) 0.6659(4) 0.0466(11) Uani 1 1 d . B .
C14 C 0.5660(5) 0.2270(4) 0.6357(4) 0.0681(15) Uani 1 1 d . . .
H14 H 0.5302 0.2606 0.6845 0.082 Uiso 1 1 calc R . .
C15 C 0.4925(6) 0.1661(6) 0.5324(5) 0.092(2) Uani 1 1 d . . .
H15 H 0.4064 0.1598 0.5106 0.110 Uiso 1 1 calc R . .
C16 C 0.5455(5) 0.1139(5) 0.4607(4) 0.0810(18) Uani 1 1 d . . .
H16 H 0.4947 0.0725 0.3911 0.097 Uiso 1 1 calc R . .
C17 C 0.6713(4) 0.1227(4) 0.4911(4) 0.0515(12) Uani 1 1 d . . .
C18 C 0.7460(4) 0.1852(3) 0.5942(3) 0.0432(10) Uani 1 1 d . . .
H18 H 0.8322 0.1921 0.6154 0.052 Uiso 1 1 calc R . .
C19 C 0.7296(5) 0.0581(4) 0.4191(4) 0.0539(12) Uani 1 1 d . . .
C20 C 0.9547(5) 0.2578(4) 1.0006(4) 0.0545(12) Uani 1 1 d . . .
H20A H 0.9200 0.2459 1.0580 0.065 Uiso 1 1 calc R B .
H20B H 0.8947 0.2138 0.9311 0.065 Uiso 1 1 calc R . .
C21 C 1.0953(5) 0.1537(3) 1.0944(3) 0.0427(11) Uani 1 1 d . . .
C22 C 1.2200(5) 0.1580(4) 1.1444(4) 0.0582(13) Uani 1 1 d . B .
H22 H 1.2809 0.2003 1.1238 0.070 Uiso 1 1 calc R . .
C23 C 1.2535(5) 0.0993(5) 1.2247(5) 0.0703(15) Uani 1 1 d . . .
H23 H 1.3378 0.1020 1.2583 0.084 Uiso 1 1 calc R B .
C24 C 1.1651(5) 0.0360(4) 1.2573(4) 0.0569(13) Uani 1 1 d . B .
H24 H 1.1895 -0.0014 1.3136 0.068 Uiso 1 1 calc R . .
C25 C 1.0406(4) 0.0295(3) 1.2049(3) 0.0375(10) Uani 1 1 d . . .
C26 C 1.0056(4) 0.0867(3) 1.1218(3) 0.0382(10) Uani 1 1 d . B .
H26 H 0.9213 0.0798 1.0845 0.046 Uiso 1 1 calc R . .
C27 C 0.9400(5) -0.0360(3) 1.2373(4) 0.0451(11) Uani 1 1 d . B .
C28 C 0.7408(6) -0.3855(4) 0.1161(6) 0.0741(16) Uani 1 1 d . . .
H28 H 0.8019 -0.3837 0.1815 0.089 Uiso 1 1 calc R . .
C29 C 0.7224(7) -0.4738(5) 0.0241(8) 0.093(2) Uani 1 1 d . . .
H29 H 0.7691 -0.5299 0.0293 0.112 Uiso 1 1 calc R . .
C30 C 0.6365(8) -0.4752(6) -0.0704(7) 0.099(2) Uani 1 1 d . . .
H30 H 0.6250 -0.5319 -0.1319 0.119 Uiso 1 1 calc R . .
C31 C 0.5645(6) -0.3940(5) -0.0785(5) 0.0729(17) Uani 1 1 d . . .
C32 C 0.4707(8) -0.3876(7) -0.1767(5) 0.104(3) Uani 1 1 d . . .
H32 H 0.4579 -0.4401 -0.2415 0.124 Uiso 1 1 calc R . .
C33 C 0.4026(8) -0.3102(7) -0.1779(5) 0.104(2) Uani 1 1 d . . .
H33 H 0.3432 -0.3091 -0.2433 0.125 Uiso 1 1 calc R . .
C34 C 0.4178(5) -0.2284(5) -0.0818(4) 0.0665(15) Uani 1 1 d . . .
C35 C 0.3442(6) -0.1458(6) -0.0784(6) 0.0842(19) Uani 1 1 d . . .
H35 H 0.2841 -0.1413 -0.1419 0.101 Uiso 1 1 calc R . .
C36 C 0.3615(6) -0.0742(5) 0.0169(6) 0.0821(18) Uani 1 1 d . . .
H36 H 0.3113 -0.0216 0.0210 0.099 Uiso 1 1 calc R . .
C37 C 0.4549(5) -0.0795(4) 0.1088(5) 0.0666(14) Uani 1 1 d . . .
H37 H 0.4667 -0.0281 0.1741 0.080 Uiso 1 1 calc R . .
C38 C 0.5105(4) -0.2288(4) 0.0158(3) 0.0460(11) Uani 1 1 d . . .
C39 C 0.5862(5) -0.3113(4) 0.0174(4) 0.0489(12) Uani 1 1 d . . .
N1 N 0.6755(4) -0.3056(3) 0.1136(3) 0.0484(9) Uani 1 1 d . . .
N2 N 0.5294(3) -0.1537(3) 0.1102(3) 0.0471(9) Uani 1 1 d . . .
O1 O 1.0692(3) 0.2208(2) 1.0191(2) 0.0500(8) Uani 1 1 d . B .
O2 O 0.7606(3) 0.3005(3) 0.7691(2) 0.0537(8) Uani 1 1 d . . .
O4 O 0.7418(4) 0.7533(4) 0.3540(3) 0.0871(14) Uani 1 1 d . . .
O5 O 0.8864(4) 0.8456(3) 0.5088(3) 0.0729(11) Uani 1 1 d . . .
O6 O 0.6580(3) -0.0085(3) 0.3312(3) 0.0795(12) Uani 1 1 d . . .
O7 O 0.8449(3) 0.0736(3) 0.4486(3) 0.0706(10) Uani 1 1 d . . .
O8 O 0.8287(3) -0.0484(3) 1.1783(3) 0.0560(8) Uani 1 1 d . . .
O9 O 0.9684(3) -0.0775(3) 1.3202(2) 0.0582(9) Uani 1 1 d . . .
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
O4 Mn1 O6 102.26(18) 1_545 .
O4 Mn1 O8 134.16(16) 1_545 1_554
O6 Mn1 O8 100.60(15) . 1_554
O4 Mn1 N2 125.91(14) 1_545 .
O6 Mn1 N2 83.84(14) . .
O8 Mn1 N2 95.57(14) 1_554 .
O4 Mn1 N1 85.22(15) 1_545 .
O6 Mn1 N1 153.06(15) . .
O8 Mn1 N1 91.86(12) 1_554 .
N2 Mn1 N1 71.15(14) . .
O7 Mn2 O7 180 2_756 .
O7 Mn2 O5 87.33(16) 2_756 1_545
O7 Mn2 O5 92.67(16) . 1_545
O7 Mn2 O5 92.67(16) 2_756 2_766
O7 Mn2 O5 87.33(16) . 2_766
O5 Mn2 O5 180 1_545 2_766
O7 Mn2 O9 88.42(13) 2_756 2_757
O7 Mn2 O9 91.58(13) . 2_757
O5 Mn2 O9 90.46(12) 1_545 2_757
O5 Mn2 O9 89.54(12) 2_766 2_757
O7 Mn2 O9 91.58(13) 2_756 1_554
O7 Mn2 O9 88.42(13) . 1_554
O5 Mn2 O9 89.54(12) 1_545 1_554
O5 Mn2 O9 90.46(12) 2_766 1_554
O9 Mn2 O9 180 2_757 1_554
O3 C1 O3' 122.9(6) . .
O3 C1 C9 116.6(6) . .
O3' C1 C9 114.1(6) . .
O3 C1 H1A 108.1 . .
O3' C1 H1A 78.3 . .
C9 C1 H1A 108.1 . .
O3 C1 H1B 108.1 . .
O3' C1 H1B 29.4 . .
C9 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
O3 C2 C3 123.6(10) . .
O3 C2 C7 115.9(10) . .
C3 C2 C7 120 . .
C4 C3 C2 118.6(10) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 117.3(10) . .
C3 C4 C8 121.5(9) . .
C5 C4 C8 121.1(8) . .
C6 C5 C4 123.7(12) . .
C6 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C7 C6 C5 119.3(14) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C6 C7 C2 117.9(13) . .
C6 C7 H7 121.0 . .
C2 C7 H7 121.0 . .
C1 O3 C2 120.8(9) . .
C3' C2' C7' 121.9(9) . .
C3' C2' O3' 121.4(8) . .
C7' C2' O3' 116.6(10) . .
C2' C3' C4' 118.7(9) . .
C2' C3' H3' 120.7 . .
C4' C3' H3' 120.7 . .
C3' C4' C5' 118.7(10) . .
C3' C4' C8 116.6(9) . .
C5' C4' C8 124.6(8) . .
C6' C5' C4' 122.9(11) . .
C6' C5' H5' 118.6 . .
C4' C5' H5' 118.6 . .
C5' C6' C7' 116.4(12) . .
C5' C6' H6' 121.8 . .
C7' C6' H6' 121.8 . .
C6' C7' C2' 121.2(12) . .
C6' C7' H7' 119.4 . .
C2' C7' H7' 119.4 . .
C1 O3' C2' 115.9(9) . .
O5 C8 O4 127.3(5) . .
O5 C8 C4 117.8(5) . .
O4 C8 C4 109.1(6) . .
O5 C8 C4' 108.3(6) . .
O4 C8 C4' 120 . .
C4 C8 C4' 50.0(6) . .
C11 C9 C10 120.1(3) 2_767 .
C11 C9 C1 120.7(4) 2_767 .
C10 C9 C1 119.1(4) . .
C9 C10 C11 120 . .
C9 C10 C12 119.8(4) . .
C11 C10 C12 120.2(4) . .
C9 C11 C10 119.8(3) 2_767 .
C9 C11 C20 119.5(4) 2_767 .
C10 C11 C20 120.6(4) . .
O2 C12 C10 108.2(4) . .
O2 C12 H12A 110.1 . .
C10 C12 H12A 110.1 . .
O2 C12 H12B 110.1 . .
C10 C12 H12B 110.1 . .
H12A C12 H12B 108.4 . .
O2 C13 C18 124.3(4) . .
O2 C13 C14 115.5(4) . .
C18 C13 C14 120.2(4) . .
C15 C14 C13 119.0(5) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 120.5(6) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 120.5(5) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 119.3(4) . .
C16 C17 C19 121.5(4) . .
C18 C17 C19 119.1(4) . .
C13 C18 C17 120.5(4) . .
C13 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
O7 C19 O6 123.5(4) . .
O7 C19 C17 118.6(4) . .
O6 C19 C17 117.8(5) . .
O1 C20 C11 108.7(4) . .
O1 C20 H20A 110.0 . .
C11 C20 H20A 110.0 . .
O1 C20 H20B 110.0 . .
C11 C20 H20B 110.0 . .
H20A C20 H20B 108.3 . .
C26 C21 C22 119.9(4) . .
C26 C21 O1 124.1(4) . .
C22 C21 O1 116.0(4) . .
C23 C22 C21 119.3(4) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 121.6(5) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C25 C24 C23 118.8(4) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 120.0(4) . .
C24 C25 C27 121.6(4) . .
C26 C25 C27 118.4(4) . .
C21 C26 C25 120.2(4) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
O8 C27 O9 122.1(4) . .
O8 C27 C25 117.8(4) . .
O9 C27 C25 120.1(5) . .
N1 C28 C29 123.0(6) . .
N1 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C30 C29 C28 118.6(6) . .
C30 C29 H29 120.7 . .
C28 C29 H29 120.7 . .
C29 C30 C31 121.3(6) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C30 C31 C39 116.4(6) . .
C30 C31 C32 125.5(6) . .
C39 C31 C32 118.1(6) . .
C33 C32 C31 122.3(6) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C32 C33 C34 121.3(7) . .
C32 C33 H33 119.3 . .
C34 C33 H33 119.3 . .
C38 C34 C35 117.9(5) . .
C38 C34 C33 118.7(6) . .
C35 C34 C33 123.4(6) . .
C36 C35 C34 119.6(5) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 C37 119.0(6) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
N2 C37 C36 124.1(5) . .
N2 C37 H37 117.9 . .
C36 C37 H37 117.9 . .
N2 C38 C34 121.7(5) . .
N2 C38 C39 118.0(4) . .
C34 C38 C39 120.3(4) . .
N1 C39 C31 123.5(5) . .
N1 C39 C38 117.3(4) . .
C31 C39 C38 119.2(5) . .
C28 N1 C39 117.1(5) . .
C28 N1 Mn1 127.1(4) . .
C39 N1 Mn1 115.2(3) . .
C37 N2 C38 117.6(4) . .
C37 N2 Mn1 125.9(3) . .
C38 N2 Mn1 115.2(3) . .
C21 O1 C20 117.3(3) . .
C13 O2 C12 116.1(3) . .
C8 O4 Mn1 135.5(4) . 1_565
C8 O5 Mn2 139.0(3) . 1_565
C19 O6 Mn1 122.5(3) . .
C19 O7 Mn2 146.0(4) . .
C27 O8 Mn1 107.9(3) . 1_556
C27 O9 Mn2 131.0(3) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.046(3) 1_545
Mn1 O6 2.092(4) .
Mn1 O8 2.092(3) 1_554
Mn1 N2 2.301(4) .
Mn1 N1 2.305(4) .
Mn2 O7 2.104(4) 2_756
Mn2 O7 2.104(4) .
Mn2 O5 2.141(3) 1_545
Mn2 O5 2.141(3) 2_766
Mn2 O9 2.288(3) 2_757
Mn2 O9 2.288(3) 1_554
C1 O3 1.172(9) .
C1 O3' 1.324(8) .
C1 C9 1.513(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O3 1.392(12) .
C2 C3 1.404(14) .
C2 C7 1.46(2) .
C3 C4 1.387(12) .
C3 H3 0.9300 .
C4 C5 1.416(17) .
C4 C8 1.584(12) .
C5 C6 1.364(17) .
C5 H5 0.9300 .
C6 C7 1.319(18) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C2' C3' 1.359(13) .
C2' C7' 1.387(16) .
C2' O3' 1.414(10) .
C3' C4' 1.368(12) .
C3' H3' 0.9300 .
C4' C5' 1.418(16) .
C4' C8 1.589(13) .
C5' C6' 1.370(18) .
C5' H5' 0.9300 .
C6' C7' 1.374(16) .
C6' H6' 0.9300 .
C7' H7' 0.9300 .
C8 O5 1.182(6) .
C8 O4 1.261(6) .
C9 C11 1.388(6) 2_767
C9 C10 1.392(6) .
C10 C11 1.392(5) .
C10 C12 1.511(6) .
C11 C9 1.388(6) 2_767
C11 C20 1.509(6) .
C12 O2 1.418(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O2 1.365(5) .
C13 C18 1.376(6) .
C13 C14 1.379(7) .
C14 C15 1.375(8) .
C14 H14 0.9300 .
C15 C16 1.384(8) .
C15 H15 0.9300 .
C16 C17 1.360(7) .
C16 H16 0.9300 .
C17 C18 1.382(6) .
C17 C19 1.497(6) .
C18 H18 0.9300 .
C19 O7 1.236(6) .
C19 O6 1.256(5) .
C20 O1 1.422(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C26 1.374(6) .
C21 C22 1.376(6) .
C21 O1 1.381(5) .
C22 C23 1.367(7) .
C22 H22 0.9300 .
C23 C24 1.381(7) .
C23 H23 0.9300 .
C24 C25 1.373(6) .
C24 H24 0.9300 .
C25 C26 1.387(5) .
C25 C27 1.497(6) .
C26 H26 0.9300 .
C27 O8 1.253(6) .
C27 O9 1.255(5) .
C28 N1 1.315(6) .
C28 C29 1.412(9) .
C28 H28 0.9300 .
C29 C30 1.335(10) .
C29 H29 0.9300 .
C30 C31 1.381(10) .
C30 H30 0.9300 .
C31 C39 1.402(7) .
C31 C32 1.441(10) .
C32 C33 1.313(10) .
C32 H32 0.9300 .
C33 C34 1.415(9) .
C33 H33 0.9300 .
C34 C38 1.407(7) .
C34 C35 1.413(9) .
C35 C36 1.339(9) .
C35 H35 0.9300 .
C36 C37 1.379(7) .
C36 H36 0.9300 .
C37 N2 1.336(6) .
C37 H37 0.9300 .
C38 N2 1.346(5) .
C38 C39 1.425(7) .
C39 N1 1.357(6) .
O4 Mn1 2.046(3) 1_565
O5 Mn2 2.141(3) 1_565
O8 Mn1 2.092(3) 1_556
O9 Mn2 2.288(3) 1_556
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
O3 C2 C3 C4 180.0(11) . .
C7 C2 C3 C4 -9.3(19) . .
C2 C3 C4 C5 0.5(18) . .
C2 C3 C4 C8 -177.0(9) . .
C3 C4 C5 C6 -2(2) . .
C8 C4 C5 C6 175.9(11) . .
C4 C5 C6 C7 12(2) . .
C5 C6 C7 C2 -21(2) . .
O3 C2 C7 C6 -168.8(14) . .
C3 C2 C7 C6 20(2) . .
O3' C1 O3 C2 -20.2(13) . .
C9 C1 O3 C2 -170.6(7) . .
C3 C2 O3 C1 -40.2(16) . .
C7 C2 O3 C1 148.7(13) . .
C7' C2' C3' C4' 6(2) . .
O3' C2' C3' C4' -177.7(12) . .
C2' C3' C4' C5' -2.5(19) . .
C2' C3' C4' C8 173.4(11) . .
C3' C4' C5' C6' -1(3) . .
C8 C4' C5' C6' -176.7(17) . .
C4' C5' C6' C7' 1(3) . .
C5' C6' C7' C2' 2(4) . .
C3' C2' C7' C6' -6(4) . .
O3' C2' C7' C6' 178(2) . .
O3 C1 O3' C2' 10.3(11) . .
C9 C1 O3' C2' 161.4(7) . .
C3' C2' O3' C1 71.9(14) . .
C7' C2' O3' C1 -111.4(16) . .
C3 C4 C8 O5 -21.9(13) . .
C5 C4 C8 O5 160.6(11) . .
C3 C4 C8 O4 -177.2(9) . .
C5 C4 C8 O4 5.4(14) . .
C3 C4 C8 C4' 69.3(11) . .
C5 C4 C8 C4' -108.1(13) . .
C3' C4' C8 O5 36.9(12) . .
C5' C4' C8 O5 -147.5(12) . .
C3' C4' C8 O4 -165.0(8) . .
C5' C4' C8 O4 10.7(16) . .
C3' C4' C8 C4 -74.4(11) . .
C5' C4' C8 C4 101.2(14) . .
O3 C1 C9 C11 -106.5(7) . 2_767
O3' C1 C9 C11 100.5(6) . 2_767
O3 C1 C9 C10 71.9(7) . .
O3' C1 C9 C10 -81.1(7) . .
C11 C9 C10 C11 2.0(7) 2_767 .
C1 C9 C10 C11 -176.4(5) . .
C11 C9 C10 C12 -177.1(4) 2_767 .
C1 C9 C10 C12 4.6(7) . .
C9 C10 C11 C9 -2.0(7) . 2_767
C12 C10 C11 C9 177.1(4) . 2_767
C9 C10 C11 C20 176.9(4) . .
C12 C10 C11 C20 -4.1(6) . .
C9 C10 C12 O2 -92.6(5) . .
C11 C10 C12 O2 88.4(5) . .
O2 C13 C14 C15 179.2(5) . .
C18 C13 C14 C15 -1.6(8) . .
C13 C14 C15 C16 1.5(10) . .
C14 C15 C16 C17 -0.4(10) . .
C15 C16 C17 C18 -0.6(9) . .
C15 C16 C17 C19 174.2(6) . .
O2 C13 C18 C17 179.8(4) . .
C14 C13 C18 C17 0.6(7) . .
C16 C17 C18 C13 0.5(7) . .
C19 C17 C18 C13 -174.5(4) . .
C16 C17 C19 O7 176.6(5) . .
C18 C17 C19 O7 -8.5(7) . .
C16 C17 C19 O6 -2.9(8) . .
C18 C17 C19 O6 172.0(5) . .
C9 C11 C20 O1 -77.0(5) 2_767 .
C10 C11 C20 O1 104.2(5) . .
C26 C21 C22 C23 -3.0(7) . .
O1 C21 C22 C23 176.1(4) . .
C21 C22 C23 C24 -0.2(8) . .
C22 C23 C24 C25 2.0(8) . .
C23 C24 C25 C26 -0.7(7) . .
C23 C24 C25 C27 -179.0(4) . .
C22 C21 C26 C25 4.4(6) . .
O1 C21 C26 C25 -174.6(3) . .
C24 C25 C26 C21 -2.5(6) . .
C27 C25 C26 C21 175.8(4) . .
C24 C25 C27 O8 -172.5(4) . .
C26 C25 C27 O8 9.2(6) . .
C24 C25 C27 O9 6.7(6) . .
C26 C25 C27 O9 -171.7(4) . .
N1 C28 C29 C30 1.4(9) . .
C28 C29 C30 C31 -1.5(10) . .
C29 C30 C31 C39 -0.3(9) . .
C29 C30 C31 C32 179.4(6) . .
C30 C31 C32 C33 177.7(7) . .
C39 C31 C32 C33 -2.6(10) . .
C31 C32 C33 C34 -0.2(12) . .
C32 C33 C34 C38 1.9(10) . .
C32 C33 C34 C35 -178.0(7) . .
C38 C34 C35 C36 -2.4(8) . .
C33 C34 C35 C36 177.5(6) . .
C34 C35 C36 C37 2.8(9) . .
C35 C36 C37 N2 -1.2(9) . .
C35 C34 C38 N2 0.2(7) . .
C33 C34 C38 N2 -179.7(5) . .
C35 C34 C38 C39 179.0(4) . .
C33 C34 C38 C39 -0.8(7) . .
C30 C31 C39 N1 2.5(7) . .
C32 C31 C39 N1 -177.2(5) . .
C30 C31 C39 C38 -176.8(5) . .
C32 C31 C39 C38 3.5(7) . .
N2 C38 C39 N1 -2.3(6) . .
C34 C38 C39 N1 178.8(4) . .
N2 C38 C39 C31 177.0(4) . .
C34 C38 C39 C31 -1.9(6) . .
C29 C28 N1 C39 0.7(7) . .
C29 C28 N1 Mn1 -169.8(4) . .
C31 C39 N1 C28 -2.7(6) . .
C38 C39 N1 C28 176.6(4) . .
C31 C39 N1 Mn1 168.9(3) . .
C38 C39 N1 Mn1 -11.8(5) . .
O4 Mn1 N1 C28 -44.7(4) 1_545 .
O6 Mn1 N1 C28 -152.5(4) . .
O8 Mn1 N1 C28 89.5(4) 1_554 .
N2 Mn1 N1 C28 -175.3(4) . .
O4 Mn1 N1 C39 144.7(3) 1_545 .
O6 Mn1 N1 C39 36.9(5) . .
O8 Mn1 N1 C39 -81.1(3) 1_554 .
N2 Mn1 N1 C39 14.1(3) . .
C36 C37 N2 C38 -1.0(8) . .
C36 C37 N2 Mn1 164.8(4) . .
C34 C38 N2 C37 1.4(7) . .
C39 C38 N2 C37 -177.5(4) . .
C34 C38 N2 Mn1 -165.9(3) . .
C39 C38 N2 Mn1 15.3(5) . .
O4 Mn1 N2 C37 109.5(4) 1_545 .
O6 Mn1 N2 C37 8.8(4) . .
O8 Mn1 N2 C37 -91.3(4) 1_554 .
N1 Mn1 N2 C37 178.6(4) . .
O4 Mn1 N2 C38 -84.5(3) 1_545 .
O6 Mn1 N2 C38 174.8(3) . .
O8 Mn1 N2 C38 74.7(3) 1_554 .
N1 Mn1 N2 C38 -15.3(3) . .
C26 C21 O1 C20 24.9(6) . .
C22 C21 O1 C20 -154.1(4) . .
C11 C20 O1 C21 134.8(4) . .
C18 C13 O2 C12 12.6(6) . .
C14 C13 O2 C12 -168.2(4) . .
C10 C12 O2 C13 168.7(3) . .
O5 C8 O4 Mn1 6.9(10) . 1_565
C4 C8 O4 Mn1 159.1(6) . 1_565
C4' C8 O4 Mn1 -146.7(7) . 1_565
O4 C8 O5 Mn2 -31.3(11) . 1_565
C4 C8 O5 Mn2 178.5(6) . 1_565
C4' C8 O5 Mn2 124.7(7) . 1_565
O7 C19 O6 Mn1 20.6(7) . .
C17 C19 O6 Mn1 -159.9(3) . .
O4 Mn1 O6 C19 65.1(4) 1_545 .
O8 Mn1 O6 C19 -74.9(4) 1_554 .
N2 Mn1 O6 C19 -169.4(4) . .
N1 Mn1 O6 C19 168.9(3) . .
O6 C19 O7 Mn2 -66.8(8) . .
C17 C19 O7 Mn2 113.8(5) . .
O7 Mn2 O7 C19 -175(100) 2_756 .
O5 Mn2 O7 C19 -6.9(6) 1_545 .
O5 Mn2 O7 C19 173.1(6) 2_766 .
O9 Mn2 O7 C19 -97.4(6) 2_757 .
O9 Mn2 O7 C19 82.6(6) 1_554 .
O9 C27 O8 Mn1 1.3(5) . 1_556
C25 C27 O8 Mn1 -179.5(3) . 1_556
O8 C27 O9 Mn2 -92.6(5) . 1_556
C25 C27 O9 Mn2 88.2(5) . 1_556
