#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:31:35 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/46/7234692.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_7234692
loop_
_publ_author_name
'Fairbairn, Robyn E.'
'Teat, Simon J.'
'Ling, Irene'
'Dalgarno, Scott J.'
_publ_section_title
;
 Investigations into the assembly behaviour of a
 ‘rigidified’ p-carboxylatocalix[4]arene
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6659
_journal_paper_doi               10.1039/C9CE01326A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety
'0.5(C104 H100 Mn2 N4 O32), 0.5(C10 H10 N2), 4(O)'
_chemical_formula_sum            'C57 H65 Mn N3 O20'
_chemical_formula_weight         1167.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-08 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.647(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4398(5)
_cell_length_b                   27.9839(11)
_cell_length_c                   15.9403(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5546.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.030
_diffrn_reflns_theta_min         2.112
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.8118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9417.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1702P)²+15.3898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.2733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4310
_reflns_number_total             5701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01326a1.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7234691--7234694.cif.
;
_cod_database_code               7234692
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.39 with sigma of 0.02
 C24-C23
 1.39 with sigma of 0.02
 C23-C22
 1.39 with sigma of 0.02
 C21-C22
 1.39 with sigma of 0.02
 C25-N1
 1.39 with sigma of 0.02
 C21-N1
 1.39 with sigma of 0.02
 N36-C37
 1.39 with sigma of 0.02
 C37-C38
 1.39 with sigma of 0.02
 C40-C39
 1.39 with sigma of 0.02
 C38-C39
 1.39 with sigma of 0.02
 N36-C35
 1.39 with sigma of 0.02
 C40-C35
 1.39 with sigma of 0.02
 O8-C26
 1.45 with sigma of 0.02
 O8-C26A
 1.45 with sigma of 0.02
3. Restrained planarity
 C35, N36, C37, C38, C39, C40
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) = Uanis(N36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
Uanis(O9) = Uanis(O9A) = Uanis(O10) = Uanis(O8) = Uanis(C26) = Uanis(C26A)
5. Others
 Fixed Sof: C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C40(0.5) H40(0.5) C38(0.5)
 H38(0.5) C39(0.5) H39(0.5) C37(0.5) H37(0.5) C35(0.5) H35(0.5) O9(0.5)
 O9A(0.5) C26A(0.5) H26D(0.5) H26E(0.5) H26F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B)
6.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C21(H21), C23(H23), C24(H24), C25(H25),
 C40(H40), C38(H38), C39(H39), C37(H37), C35(H35), C22(H22)
6.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.500000 0.500000 0.0494(3) Uani 1 2 d S T P A .
O1 O 0.36220(18) 0.22025(9) 0.79553(14) 0.0332(6) Uani 1 1 d . . . . .
O2 O 0.2787(2) 0.14048(10) 0.6780(2) 0.0519(8) Uani 1 1 d . . . . .
O3 O 0.4059(2) 0.21159(8) 0.61470(14) 0.0328(6) Uani 1 1 d . . . . .
O4 O 0.1120(3) 0.38092(12) 0.99004(19) 0.0556(8) Uani 1 1 d . . . . .
O5 O 0.0234(2) 0.38008(12) 0.8666(2) 0.0569(8) Uani 1 1 d . . . . .
H5 H -0.014021 0.400856 0.890065 0.068 Uiso 1 1 calc R . . . .
O6 O 0.3032(2) 0.43360(9) 0.5917(2) 0.0483(7) Uani 1 1 d . . . . .
O7 O 0.4496(2) 0.42830(9) 0.51644(18) 0.0462(7) Uani 1 1 d . . . . .
O8 O 0.6122(3) 0.47754(13) 0.4040(3) 0.0737(7) Uani 1 1 d D . . . .
N1 N 0.3709(4) 0.51422(14) 0.3984(3) 0.0644(11) Uani 1 1 d D U . . .
C1 C 0.3205(3) 0.27471(12) 0.9063(2) 0.0323(7) Uani 1 1 d . . . . .
C2 C 0.2548(3) 0.31052(13) 0.9344(2) 0.0363(8) Uani 1 1 d . . . . .
H2 H 0.266236 0.322789 0.989548 0.044 Uiso 1 1 calc R . . . .
C3 C 0.1715(3) 0.32923(14) 0.8835(2) 0.0370(8) Uani 1 1 d . . . . .
C4 C 0.1587(3) 0.31262(14) 0.8008(2) 0.0370(8) Uani 1 1 d . . . . .
H4 H 0.104335 0.326083 0.764982 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2235(3) 0.27723(12) 0.7708(2) 0.0324(7) Uani 1 1 d . . . . .
C6 C 0.3016(3) 0.25664(12) 0.8252(2) 0.0309(7) Uani 1 1 d . . . . .
C7 C 0.2187(3) 0.26155(13) 0.6798(2) 0.0323(7) Uani 1 1 d . . . . .
H7A H 0.148257 0.270492 0.653861 0.039 Uiso 1 1 calc R . . . .
H7B H 0.226064 0.226378 0.676534 0.039 Uiso 1 1 calc R . . . .
C8 C 0.3086(2) 0.28523(11) 0.63216(19) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.3040(2) 0.33411(11) 0.61851(19) 0.0263(6) Uani 1 1 d . . . . .
H9 H 0.244162 0.351679 0.637669 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3848(3) 0.35784(11) 0.57760(19) 0.0274(7) Uani 1 1 d . . . . .
C11 C 0.4743(3) 0.33245(11) 0.55316(19) 0.0284(7) Uani 1 1 d . . . . .
H11 H 0.531268 0.348924 0.527209 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4826(3) 0.28377(11) 0.56568(18) 0.0260(6) Uani 1 1 d . . . . .
C13 C 0.3978(3) 0.26011(10) 0.60361(18) 0.0257(6) Uani 1 1 d . . . . .
C14 C 0.5840(3) 0.25761(12) 0.5409(2) 0.0328(7) Uani 1 1 d . . . . .
H14A H 0.574344 0.222807 0.548969 0.039 Uiso 1 1 calc R . . . .
H14B H 0.597324 0.263411 0.480842 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3202(4) 0.17341(14) 0.8148(3) 0.0455(9) Uani 1 1 d . . . . .
H15A H 0.240943 0.174953 0.817939 0.055 Uiso 1 1 calc R . . . .
H15B H 0.349660 0.162684 0.870036 0.055 Uiso 1 1 calc R . . . .
C16 C 0.3506(4) 0.13866(15) 0.7486(3) 0.0478(10) Uani 1 1 d . . . . .
H16A H 0.424341 0.145840 0.730466 0.057 Uiso 1 1 calc R . . . .
H16B H 0.350707 0.105962 0.772278 0.057 Uiso 1 1 calc R . . . .
C17 C 0.3276(5) 0.13561(14) 0.5998(3) 0.0629(14) Uani 1 1 d . . . . .
H17A H 0.283083 0.114554 0.562902 0.076 Uiso 1 1 calc R . . . .
H17B H 0.399178 0.120605 0.607892 0.076 Uiso 1 1 calc R . . . .
C18 C 0.3397(4) 0.18350(13) 0.5588(2) 0.0481(10) Uani 1 1 d . . . . .
H18A H 0.374065 0.180043 0.503830 0.058 Uiso 1 1 calc R . . . .
H18B H 0.268557 0.198799 0.549656 0.058 Uiso 1 1 calc R . . . .
C19 C 0.1002(3) 0.36561(15) 0.9188(3) 0.0447(9) Uani 1 1 d . . . . .
C20 C 0.3778(3) 0.41020(12) 0.5608(2) 0.0355(8) Uani 1 1 d . . . . .
C21 C 0.2818(9) 0.4885(3) 0.3913(6) 0.156(5) Uani 1 1 d D . . . .
H21 H 0.274399 0.462203 0.428472 0.188 Uiso 1 1 calc R . . . .
C23 C 0.2075(7) 0.5343(3) 0.2819(4) 0.106(2) Uani 1 1 d D U . . .
H23 H 0.155969 0.539137 0.237531 0.127 Uiso 1 1 calc R . . . .
C24 C 0.2891(7) 0.5642(2) 0.2934(4) 0.0919(18) Uani 1 1 d D U . . .
H24 H 0.291448 0.593277 0.262642 0.110 Uiso 1 1 calc R . . . .
C25 C 0.3700(6) 0.5530(2) 0.3499(4) 0.0857(17) Uani 1 1 d D U . . .
H25 H 0.429406 0.574277 0.354908 0.103 Uiso 1 1 calc R . . . .
C26 C 0.6672(10) 0.4349(4) 0.3972(9) 0.0737(7) Uani 0.5 1 d D U . A 1
H26A H 0.711239 0.435759 0.347177 0.111 Uiso 0.5 1 calc R . . A 1
H26B H 0.713744 0.430245 0.447142 0.111 Uiso 0.5 1 calc R . . A 1
H26C H 0.615705 0.408490 0.392296 0.111 Uiso 0.5 1 calc R . . A 1
C40 C 0.5154(7) 0.3727(4) 0.3405(7) 0.0703(11) Uani 0.5 1 d D . . . .
H40 H 0.506981 0.381191 0.397616 0.084 Uiso 0.5 1 calc R . . . .
C38 C 0.5521(7) 0.3946(4) 0.2091(7) 0.0703(11) Uani 0.5 1 d D . . . .
H38 H 0.571099 0.417575 0.168212 0.084 Uiso 0.5 1 calc R . . . .
C39 C 0.5461(7) 0.4073(4) 0.2897(6) 0.0703(11) Uani 0.5 1 d D . . . .
H39 H 0.562537 0.438693 0.309076 0.084 Uiso 0.5 1 calc R . . . .
C37 C 0.5298(6) 0.3463(4) 0.1848(7) 0.0703(11) Uani 0.5 1 d D . . . .
H37 H 0.534475 0.336330 0.128047 0.084 Uiso 0.5 1 calc R . . . .
C35 C 0.4949(5) 0.3268(4) 0.3204(7) 0.0703(11) Uani 0.5 1 d D . . . .
H35 H 0.476103 0.304874 0.363109 0.084 Uiso 0.5 1 calc R . . . .
N36 N 0.500000 0.3134(2) 0.250000 0.0703(11) Uani 1 2 d DS T P . .
O9 O 0.9720(6) 0.4566(3) 0.4144(5) 0.0737(7) Uani 0.5 1 d . . . B 1
O10 O 0.9056(3) 0.55144(13) 0.4286(3) 0.0737(7) Uani 1 1 d . . . . .
C22 C 0.1991(8) 0.4971(3) 0.3340(6) 0.129(3) Uani 1 1 d D U . . .
H22 H 0.137470 0.476996 0.331575 0.155 Uiso 1 1 calc R . . . .
O9A O 0.8689(6) 0.4553(3) 0.4141(5) 0.0737(7) Uani 0.5 1 d . . . C 2
C26A C 0.6969(10) 0.4442(4) 0.4305(8) 0.0737(7) Uani 0.5 1 d D . . A 2
H26D H 0.741791 0.436733 0.382746 0.111 Uiso 0.5 1 calc R . . A 2
H26E H 0.741344 0.458709 0.475422 0.111 Uiso 0.5 1 calc R . . A 2
H26F H 0.664322 0.414714 0.451243 0.111 Uiso 0.5 1 calc R . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0044 0.0020 '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 0.0081 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0141 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3653 0.8599 '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
O7 Mn1 O7 180.0 5_666 .
O7 Mn1 O8 89.35(12) . 5_666
O7 Mn1 O8 90.66(12) . .
O7 Mn1 O8 90.65(12) 5_666 5_666
O7 Mn1 O8 89.34(12) 5_666 .
O7 Mn1 N1 87.25(13) . 5_666
O7 Mn1 N1 92.75(13) . .
O7 Mn1 N1 87.25(13) 5_666 .
O7 Mn1 N1 92.75(13) 5_666 5_666
O8 Mn1 O8 180.00(15) 5_666 .
O8 Mn1 N1 90.22(16) 5_666 5_666
O8 Mn1 N1 90.22(16) . .
O8 Mn1 N1 89.78(16) 5_666 .
O8 Mn1 N1 89.78(16) . 5_666
N1 Mn1 N1 180.0 5_666 .
C6 O1 C15 113.4(3) . .
C17 O2 C16 114.8(4) . .
C13 O3 C18 115.1(2) . .
C19 O5 H5 109.5 . .
C20 O7 Mn1 131.8(2) . .
C26 O8 Mn1 129.0(6) . .
C26A O8 Mn1 116.7(6) . .
C21 N1 Mn1 122.4(4) . .
C21 N1 C25 113.6(5) . .
C25 N1 Mn1 123.2(4) . .
C2 C1 C6 118.6(3) . .
C2 C1 C14 120.9(3) . 2_656
C6 C1 C14 120.4(3) . 2_656
C1 C2 H2 119.3 . .
C1 C2 C3 121.3(3) . .
C3 C2 H2 119.3 . .
C2 C3 C4 118.9(4) . .
C2 C3 C19 118.8(3) . .
C4 C3 C19 122.3(3) . .
C3 C4 H4 119.5 . .
C5 C4 C3 121.0(3) . .
C5 C4 H4 119.5 . .
C4 C5 C6 118.9(3) . .
C4 C5 C7 122.3(3) . .
C6 C5 C7 118.7(3) . .
O1 C6 C1 120.8(3) . .
O1 C6 C5 118.1(3) . .
C1 C6 C5 121.0(3) . .
C5 C7 H7A 109.7 . .
C5 C7 H7B 109.7 . .
C5 C7 C8 110.0(3) . .
H7A C7 H7B 108.2 . .
C8 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
C9 C8 C7 118.7(3) . .
C9 C8 C13 118.3(3) . .
C13 C8 C7 123.0(3) . .
C8 C9 H9 119.3 . .
C10 C9 C8 121.4(3) . .
C10 C9 H9 119.3 . .
C9 C10 C11 119.1(3) . .
C9 C10 C20 121.1(3) . .
C11 C10 C20 119.8(3) . .
C10 C11 H11 119.3 . .
C12 C11 C10 121.5(3) . .
C12 C11 H11 119.3 . .
C11 C12 C13 118.5(3) . .
C11 C12 C14 119.8(3) . .
C13 C12 C14 121.7(3) . .
O3 C13 C8 120.7(3) . .
O3 C13 C12 118.1(3) . .
C12 C13 C8 121.2(3) . .
C1 C14 C12 110.3(3) 2_656 .
C1 C14 H14A 109.6 2_656 .
C1 C14 H14B 109.6 2_656 .
C12 C14 H14A 109.6 . .
C12 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
O1 C15 H15A 109.7 . .
O1 C15 H15B 109.7 . .
O1 C15 C16 109.9(3) . .
H15A C15 H15B 108.2 . .
C16 C15 H15A 109.7 . .
C16 C15 H15B 109.7 . .
O2 C16 C15 111.8(3) . .
O2 C16 H16A 109.3 . .
O2 C16 H16B 109.3 . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
O2 C17 H17A 109.5 . .
O2 C17 H17B 109.5 . .
O2 C17 C18 110.5(4) . .
H17A C17 H17B 108.1 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
O3 C18 C17 106.4(3) . .
O3 C18 H18A 110.5 . .
O3 C18 H18B 110.5 . .
C17 C18 H18A 110.5 . .
C17 C18 H18B 110.5 . .
H18A C18 H18B 108.6 . .
O4 C19 O5 123.2(4) . .
O4 C19 C3 122.8(4) . .
O5 C19 C3 114.0(4) . .
O6 C20 O7 123.8(3) . .
O6 C20 C10 119.0(3) . .
O7 C20 C10 117.2(3) . .
N1 C21 H21 117.7 . .
N1 C21 C22 124.7(7) . .
C22 C21 H21 117.7 . .
C24 C23 H23 120.7 . .
C24 C23 C22 118.6(7) . .
C22 C23 H23 120.7 . .
C23 C24 H24 120.2 . .
C23 C24 C25 119.5(6) . .
C25 C24 H24 120.2 . .
N1 C25 C24 124.2(6) . .
N1 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
O8 C26 H26A 109.5 . .
O8 C26 H26B 109.5 . .
O8 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
H40 C40 H37 76.1 . 2_655
C39 C40 H40 116.2 . .
C39 C40 H37 163.1(10) . 2_655
C39 C40 C35 127.5(12) . .
C35 C40 H40 116.2 . .
C35 C40 H37 41.9(8) . 2_655
C39 C38 H38 120.1 . .
C39 C38 C37 119.8(11) . .
C37 C38 H38 120.1 . .
C40 C39 C38 114.6(11) . .
C40 C39 H39 122.7 . .
C38 C39 H39 122.7 . .
C38 C37 H37 121.4 . .
C38 C37 H35 160.8(11) . 2_655
C38 C37 N36 117.3(10) . .
H37 C37 H35 40.1 . 2_655
N36 C37 H37 121.4 . .
N36 C37 H35 81.5(7) . 2_655
C40 C35 H37 66.4(9) . 2_655
C40 C35 H35 119.6 . .
H35 C35 H37 56.8 . 2_655
N36 C35 C40 120.7(11) . .
N36 C35 H37 160.4(6) . 2_655
N36 C35 H35 119.6 . .
C37 N36 C37 100.8(10) 2_655 .
C35 N36 C37 25.4(6) 2_655 .
C35 N36 C37 25.4(6) . 2_655
C35 N36 C37 120.1(9) 2_655 2_655
C35 N36 C37 120.1(9) . .
C35 N36 C35 143.2(13) . 2_655
C21 C22 H22 120.7 . .
C23 C22 C21 118.5(8) . .
C23 C22 H22 120.7 . .
O8 C26A H26D 109.5 . .
O8 C26A H26E 109.5 . .
O8 C26A H26F 109.5 . .
H26D C26A H26E 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.121(2) 5_666
Mn1 O7 2.121(2) .
Mn1 O8 2.192(4) 5_666
Mn1 O8 2.192(4) .
Mn1 N1 2.283(4) 5_666
Mn1 N1 2.283(4) .
O1 C6 1.360(4) .
O1 C15 1.447(4) .
O2 C16 1.418(5) .
O2 C17 1.409(7) .
O3 C13 1.372(4) .
O3 C18 1.431(4) .
O4 C19 1.219(5) .
O5 H5 0.8400 .
O5 C19 1.312(5) .
O6 C20 1.248(4) .
O7 C20 1.261(4) .
O8 C26 1.381(11) .
O8 C26A 1.461(11) .
N1 C21 1.324(9) .
N1 C25 1.333(6) .
C1 C2 1.376(5) .
C1 C6 1.401(5) .
C1 C14 1.514(5) 2_656
C2 H2 0.9500 .
C2 C3 1.400(5) .
C3 C4 1.403(5) .
C3 C19 1.472(6) .
C4 H4 0.9500 .
C4 C5 1.372(5) .
C5 C6 1.407(5) .
C5 C7 1.516(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.522(4) .
C8 C9 1.386(4) .
C8 C13 1.401(5) .
C9 H9 0.9500 .
C9 C10 1.383(4) .
C10 C11 1.387(5) .
C10 C20 1.492(4) .
C11 H11 0.9500 .
C11 C12 1.380(4) .
C12 C13 1.397(5) .
C12 C14 1.521(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.492(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.500(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C21 H21 0.9500 .
C21 C22 1.377(9) .
C23 H23 0.9500 .
C23 C24 1.326(9) .
C23 C22 1.339(9) .
C24 H24 0.9500 .
C24 C25 1.367(8) .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C40 H40 0.9500 .
C40 C39 1.327(12) .
C40 H37 1.299(14) 2_655
C40 C35 1.345(13) .
C38 H38 0.9500 .
C38 C39 1.337(12) .
C38 C37 1.431(13) .
C39 H39 0.9500 .
C37 H37 0.9500 .
C37 H35 1.390(16) 2_655
C37 N36 1.446(11) .
C35 H35 0.9500 .
C35 N36 1.187(11) .
C22 H22 0.9500 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
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
Mn1 O7 C20 O6 17.0(6) . .
Mn1 O7 C20 C10 -162.1(2) . .
Mn1 N1 C21 C22 176.5(9) . .
Mn1 N1 C25 C24 -174.5(6) . .
O1 C15 C16 O2 -83.2(4) . .
O2 C17 C18 O3 60.1(5) . .
N1 C21 C22 C23 -0.8(19) . .
C1 C2 C3 C4 -3.2(5) . .
C1 C2 C3 C19 176.6(3) . .
C2 C1 C6 O1 -178.0(3) . .
C2 C1 C6 C5 5.5(5) . .
C2 C3 C4 C5 2.7(5) . .
C2 C3 C19 O4 1.6(6) . .
C2 C3 C19 O5 -178.6(3) . .
C3 C4 C5 C6 1.9(5) . .
C3 C4 C5 C7 -174.4(3) . .
C4 C3 C19 O4 -178.5(4) . .
C4 C3 C19 O5 1.2(5) . .
C4 C5 C6 O1 177.3(3) . .
C4 C5 C6 C1 -6.0(5) . .
C4 C5 C7 C8 99.0(4) . .
C5 C7 C8 C9 -68.7(4) . .
C5 C7 C8 C13 109.3(3) . .
C6 O1 C15 C16 150.8(3) . .
C6 C1 C2 C3 -0.8(5) . .
C6 C5 C7 C8 -77.2(4) . .
C7 C5 C6 O1 -6.3(4) . .
C7 C5 C6 C1 170.3(3) . .
C7 C8 C9 C10 178.3(3) . .
C7 C8 C13 O3 2.7(4) . .
C7 C8 C13 C12 -175.1(3) . .
C8 C9 C10 C11 -2.9(5) . .
C8 C9 C10 C20 178.1(3) . .
C9 C8 C13 O3 -179.3(3) . .
C9 C8 C13 C12 2.8(4) . .
C9 C10 C11 C12 2.7(5) . .
C9 C10 C20 O6 7.3(5) . .
C9 C10 C20 O7 -173.6(3) . .
C10 C11 C12 C13 0.3(4) . .
C10 C11 C12 C14 -177.7(3) . .
C11 C10 C20 O6 -171.6(3) . .
C11 C10 C20 O7 7.5(5) . .
C11 C12 C13 O3 179.0(3) . .
C11 C12 C13 C8 -3.1(4) . .
C11 C12 C14 C1 64.5(4) . 2_656
C13 O3 C18 C17 -159.2(4) . .
C13 C8 C9 C10 0.2(4) . .
C13 C12 C14 C1 -113.4(3) . 2_656
C14 C1 C2 C3 174.9(3) 2_656 .
C14 C1 C6 O1 6.3(5) 2_656 .
C14 C1 C6 C5 -170.2(3) 2_656 .
C14 C12 C13 O3 -3.0(4) . .
C14 C12 C13 C8 174.9(3) . .
C15 O1 C6 C1 88.5(4) . .
C15 O1 C6 C5 -94.8(3) . .
C16 O2 C17 C18 -101.0(4) . .
C17 O2 C16 C15 141.3(3) . .
C18 O3 C13 C8 76.2(4) . .
C18 O3 C13 C12 -105.9(4) . .
C19 C3 C4 C5 -177.2(3) . .
C20 C10 C11 C12 -178.4(3) . .
C21 N1 C25 C24 -4.4(12) . .
C23 C24 C25 N1 -3.2(12) . .
C24 C23 C22 C21 -7.1(16) . .
C25 N1 C21 C22 6.4(16) . .
C40 C35 N36 C37 0.8(3) . .
C40 C35 N36 C37 -43.7(11) . 2_655
C40 C35 N36 C35 -13.6(3) . 2_655
C38 C37 N36 C37 17.8(3) . 2_655
C38 C37 N36 C35 -0.1(3) . .
C38 C37 N36 C35 159.6(12) . 2_655
C39 C40 C35 N36 -2.5(8) . .
C39 C38 C37 N36 0.8(6) . .
C37 C38 C39 C40 -2.1(8) . .
C35 C40 C39 C38 3.1(9) . .
C22 C23 C24 C25 9.0(14) . .
