#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:31:05 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/05/7250583.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_7250583
loop_
_publ_author_name
'Sun, Qing'
'Yang, Chen'
'Han, Shaoyang'
'Liu, Xin'
'Li, Meichao'
'Shen, Zhenlu'
_publ_section_title
;
 Construction of novel Mn-based metal--organic frameworks for
 regioselective cross-dehydrogenative coupling of coumarins and
 dimethylanilines
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4985
_journal_page_last               4991
_journal_paper_doi               10.1039/D5CE00478K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C102 H88 Mn6 N12 O32, 3(C3 H7 N O)'
_chemical_formula_sum            'C111 H109 Mn6 N15 O35'
_chemical_formula_weight         2542.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2mg70c
_audit_creation_date             2025-02-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                91.749(3)
_cell_angle_beta                 96.795(3)
_cell_angle_gamma                100.827(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2545(7)
_cell_length_b                   18.0400(8)
_cell_length_c                   30.3498(14)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      2.50
_cell_volume                     7600.6(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            94533
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.497
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.7886.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         26693
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1600P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2722
_refine_ls_wR_factor_ref         0.2907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22371
_reflns_number_total             26693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00478k2.cif
_cod_data_source_block           cu_230812lu_lgpz084884_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250583.cif.
;
_cod_database_code               7250583
_shelx_shelxl_version_number     2019/3
_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   0.662
_shelx_estimated_absorpt_t_min   0.593
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8485(10)
 0.1515(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 N3-C19
 1.45 with sigma of 0.01
 C20-C19
 2.5 with sigma of 0.01
 C19-C18
 2.4 with sigma of 0.01
 C18-C20
 2.4 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O33 \\sim N3 \\sim C18 \\sim C20 \\sim C19: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5.a Rotating group:
 O35(H35A,H35B), O28(H28A,H28B)
5.b Aromatic/amide H refined with riding coordinates:
 N13(H13), N1(H1), N4(H4), N7(H7), N11(H11), N9(H9), C44(H44), C89(H89),
 C91(H91), C64(H64), C75(H75), C71(H71), C46(H46), C72(H72), C9(H9A), C10(H10),
 C32(H32), C77(H77), C52(H52), C58(H58), C43(H43), C3(H3), C80(H80), C29(H29),
 C30(H30), C27(H27), C66(H66), C37(H37), C111(H111), C85(H85), C24(H24),
 C41(H41), C61(H61), C38(H38), C7(H7A), C92(H92), C23(H23), C63(H63), C49(H49),
 C15(H15), C18(H18), C78(H78), C4(H4A), C94(H94), C12(H12), C86(H86), C57(H57),
 C97(H97), C108(H108), C105(H105), C102(H102)
5.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C20(H20A,H20B,H20C), C99(H99A,H99B,
 H99C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C17(H17A,H17B,H17C), C98(H98A,
 H98B,H98C), C110(H11A,H11B,H11C), C16(H16A,H16B,H16C), C109(H10A,H10B,H10C),
 C19(H19A,H19B,H19C), C107(H10D,H10E,H10F), C106(H10G,H10H,H10I), C104(H10J,
 H10K,H10L), C103(H10M,H10N,H10O), C101(H10P,H10Q,H10R), C100(H10S,H10T,H10U)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_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_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 0.64346(8) 0.94013(6) 1.11816(4) 0.0410(3) Uani 1 1 d . . . . .
Mn2 Mn 0.53790(8) 0.97779(7) 0.64432(4) 0.0410(3) Uani 1 1 d . . . . .
Mn3 Mn 0.45660(8) 0.77709(6) 0.61684(4) 0.0371(2) Uani 1 1 d . . . . .
Mn4 Mn 0.37272(9) 0.57670(7) 0.59743(4) 0.0478(3) Uani 1 1 d . . . . .
Mn5 Mn 0.57119(7) 0.73762(6) 0.12218(3) 0.0341(2) Uani 1 1 d . . . . .
Mn6 Mn 0.49924(8) 0.53824(6) 0.13572(4) 0.0376(2) Uani 1 1 d . . . . .
O35 O 0.4037(4) 0.4386(3) 0.15654(19) 0.0533(13) Uani 1 1 d . . . . .
H35A H 0.386977 0.448873 0.182357 0.080 Uiso 1 1 d R U . . .
H35B H 0.349901 0.429607 0.138667 0.080 Uiso 1 1 d R U . . .
O1 O 0.7172(3) 0.7785(3) 1.15370(18) 0.0487(12) Uani 1 1 d . . . . .
O2 O 0.7654(4) 0.8948(4) 1.1320(2) 0.0649(17) Uani 1 1 d . . . . .
O3 O 1.4906(4) 0.9507(3) 1.1162(2) 0.0481(12) Uani 1 1 d . . . . .
O4 O 1.5314(3) 0.8466(3) 1.14175(17) 0.0407(10) Uani 1 1 d . . . . .
O5 O 0.6166(5) 0.8983(3) 1.05039(17) 0.0551(14) Uani 1 1 d . . . . .
O6 O 0.6124(4) 0.7748(3) 1.05847(16) 0.0455(11) Uani 1 1 d . . . . .
O7 O 0.5103(4) 0.8111(3) 0.68437(17) 0.0530(13) Uani 1 1 d . . . . .
O8 O 0.5263(4) 0.9320(3) 0.70727(17) 0.0510(13) Uani 1 1 d . . . . .
O9 O 0.2503(4) 0.6259(4) 0.5959(2) 0.0637(16) Uani 1 1 d . . . . .
O10 O 0.3173(4) 0.7315(3) 0.63791(18) 0.0504(13) Uani 1 1 d . . . . .
O11 O -0.4771(4) 0.5536(3) 0.6131(2) 0.0533(13) Uani 1 1 d . . . . .
O12 O -0.4996(4) 0.6667(3) 0.63132(18) 0.0458(11) Uani 1 1 d . . . . .
O13 O 0.5965(4) 0.8227(3) 0.59522(19) 0.0484(12) Uani 1 1 d . . . . .
O14 O 0.6570(4) 0.9292(3) 0.6362(2) 0.0556(14) Uani 1 1 d . . . . .
O15 O 1.4099(3) 0.8874(3) 0.60523(17) 0.0434(11) Uani 1 1 d . . . . .
O16 O 1.3907(4) 0.9956(3) 0.63553(19) 0.0496(12) Uani 1 1 d . . . . .
O17 O 0.4074(4) 0.6165(3) 0.53544(19) 0.0550(13) Uani 1 1 d . . . . .
O18 O 0.4118(4) 0.7396(3) 0.54817(17) 0.0508(12) Uani 1 1 d . . . . .
O19 O 0.5119(4) 0.5793(3) 0.20277(17) 0.0524(13) Uani 1 1 d . . . . .
O20 O 0.5315(4) 0.6993(3) 0.18517(17) 0.0487(12) Uani 1 1 d . . . . .
O21 O 0.3803(4) 0.5828(3) 0.1105(2) 0.0557(14) Uani 1 1 d . . . . .
O22 O 0.4229(3) 0.7015(3) 0.09022(18) 0.0444(11) Uani 1 1 d . . . . .
O23 O -0.3430(4) 0.5310(3) 0.14153(18) 0.0453(11) Uani 1 1 d . . . . .
O24 O -0.3880(3) 0.6270(3) 0.10746(16) 0.0398(10) Uani 1 1 d . . . . .
O26 O 0.4908(4) 0.4639(3) 0.07558(18) 0.0526(13) Uani 1 1 d . . . . .
O28 O 0.3118(6) 0.4683(4) 0.5688(3) 0.091(2) Uani 1 1 d . . . . .
H28A H 0.332433 0.420666 0.574895 0.137 Uiso 1 1 d R U . . .
H28B H 0.256153 0.453087 0.546265 0.137 Uiso 1 1 d R U . . .
O29 O 0.3434(6) 0.5352(5) 0.6621(3) 0.086(2) Uani 1 1 d . . . . .
O30 O 0.5554(4) 1.0194(3) 0.57485(19) 0.0553(13) Uani 1 1 d . . . . .
O31 O 0.6311(4) 1.0846(3) 0.6674(2) 0.0531(13) Uani 1 1 d . . . . .
O33 O 0.6878(5) 1.0487(4) 1.0893(2) 0.0690(16) Uani 1 1 d . U . . .
O34 O 0.6709(6) 1.0039(4) 1.1821(2) 0.0700(17) Uani 1 1 d . . . . .
N13 N 0.0208(4) 0.5634(3) 0.12449(18) 0.0333(11) Uani 1 1 d . . . . .
H13 H 0.023415 0.523937 0.140597 0.040 Uiso 1 1 calc R U . . .
N1 N 1.1234(5) 0.9085(5) 1.1217(3) 0.066(2) Uani 1 1 d . . . . .
H1 H 1.121686 0.946661 1.104392 0.080 Uiso 1 1 calc R U . . .
N4 N 0.5674(5) 0.9088(4) 0.8789(2) 0.0489(15) Uani 1 1 d . . . . .
H4 H 0.553572 0.954055 0.882094 0.059 Uiso 1 1 calc R U . . .
N15 N 0.5519(6) 0.3801(5) 0.0353(3) 0.0649(19) Uani 1 1 d . . . . .
N5 N 0.7795(7) 1.1570(6) 0.6701(4) 0.082(3) Uani 1 1 d . . . . .
N2 N 0.6899(9) 1.1132(6) 1.2275(4) 0.096(3) Uani 1 1 d . . . . .
N3 N 0.6809(10) 1.1028(9) 1.0236(4) 0.133(4) Uani 1 1 d D U . . .
N7 N 1.0187(4) 0.9610(4) 0.6267(3) 0.0514(16) Uani 1 1 d . . . . .
H7 H 1.027056 1.002929 0.643452 0.062 Uiso 1 1 calc R U . . .
N6 N 0.6267(6) 0.9876(4) 0.5169(2) 0.0579(17) Uani 1 1 d . . . . .
N11 N 0.4621(5) 0.6014(4) 0.3697(2) 0.0472(14) Uani 1 1 d . . . . .
H11 H 0.459648 0.552459 0.371495 0.057 Uiso 1 1 calc R U . . .
N9 N -0.1080(5) 0.5995(4) 0.6070(3) 0.0583(19) Uani 1 1 d . . . . .
H9 H -0.115690 0.556967 0.590869 0.070 Uiso 1 1 calc R U . . .
N8 N 0.3478(8) 0.5516(9) 0.7357(3) 0.105(4) Uani 1 1 d . . . . .
C79 C -0.2237(5) 0.6108(4) 0.1070(2) 0.0399(15) Uani 1 1 d . . . . .
C48 C 1.3563(5) 0.9321(5) 0.6155(3) 0.0458(17) Uani 1 1 d . . . . .
C14 C 1.4663(5) 0.8867(4) 1.1328(3) 0.0418(15) Uani 1 1 d . . . . .
C44 C 1.2086(5) 0.8493(5) 0.5734(3) 0.0463(17) Uani 1 1 d . . . . .
H44 H 1.249194 0.821184 0.560347 0.056 Uiso 1 1 calc R U . . .
C89 C 0.0682(6) 0.6370(5) 0.6103(3) 0.054(2) Uani 1 1 d . . . . .
H89 H 0.075917 0.598537 0.589683 0.065 Uiso 1 1 calc R U . . .
C65 C 0.5021(5) 0.6707(4) 0.2581(2) 0.0417(15) Uani 1 1 d . . . . .
C34 C 0.5275(5) 0.8642(5) 0.7140(3) 0.0455(16) Uani 1 1 d . . . . .
C84 C 0.1468(6) 0.6882(4) 0.6313(3) 0.0476(17) Uani 1 1 d . . . . .
C95 C -0.1831(6) 0.6293(5) 0.6219(3) 0.054(2) Uani 1 1 d . . . . .
C91 C -0.1980(6) 0.7335(5) 0.6714(3) 0.0515(18) Uani 1 1 d . . . . .
H91 H -0.169780 0.775697 0.691213 0.062 Uiso 1 1 calc R U . . .
C73 C 0.0619(5) 0.6600(4) 0.0799(2) 0.0387(14) Uani 1 1 d . . . . .
C64 C 0.4975(6) 0.7470(5) 0.2679(3) 0.0496(18) Uani 1 1 d . . . . .
H64 H 0.505316 0.782494 0.245503 0.060 Uiso 1 1 calc R U . . .
C68 C 0.5168(5) 0.6485(4) 0.2114(2) 0.0420(15) Uani 1 1 d . . . . .
C88 C -0.0233(6) 0.6442(5) 0.6205(3) 0.0506(18) Uani 1 1 d . . . . .
C75 C 0.1923(5) 0.5985(4) 0.1108(3) 0.0463(17) Uani 1 1 d . . . . .
H75 H 0.213493 0.559636 0.127459 0.056 Uiso 1 1 calc R U . . .
C67 C 0.4771(5) 0.6409(4) 0.3323(2) 0.0428(15) Uani 1 1 d . . . . .
C8 C 1.1784(5) 0.8144(5) 1.1611(3) 0.0473(17) Uani 1 1 d . . . . .
C71 C 0.2244(5) 0.7048(5) 0.0645(3) 0.0457(17) Uani 1 1 d . . . . .
H71 H 0.269664 0.738706 0.050585 0.055 Uiso 1 1 calc R U . . .
C96 C -0.4436(5) 0.6209(4) 0.6258(3) 0.0448(16) Uani 1 1 d . . . . .
C74 C 0.0965(5) 0.6063(4) 0.1066(3) 0.0433(16) Uani 1 1 d . . . . .
C31 C 0.5505(6) 0.8428(5) 0.7610(3) 0.0494(17) Uani 1 1 d . . . . .
C46 C 1.1926(5) 0.9552(5) 0.6226(3) 0.0479(17) Uani 1 1 d . . . . .
H46 H 1.219798 0.998683 0.641545 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5913(6) 0.8648(4) 0.9131(3) 0.0478(17) Uani 1 1 d . . . . .
C60 C 0.4515(6) 0.6503(4) 0.4042(3) 0.0471(17) Uani 1 1 d . . . . .
C72 C 0.1283(6) 0.7118(5) 0.0590(3) 0.0488(17) Uani 1 1 d . . . . .
H72 H 0.107574 0.750138 0.041690 0.059 Uiso 1 1 calc R U . . .
C9 C 1.2495(5) 0.7750(4) 1.1770(3) 0.0444(16) Uani 1 1 d . . . . .
H9A H 1.233763 0.732506 1.194343 0.053 Uiso 1 1 calc R U . . .
C87 C -0.0360(6) 0.7021(5) 0.6495(3) 0.0484(17) Uani 1 1 d . . . . .
C13 C 1.2046(6) 0.8783(5) 1.1363(4) 0.065(3) Uani 1 1 d . . . . .
C55 C 0.4147(6) 0.6827(4) 0.5238(2) 0.0468(17) Uani 1 1 d . . . . .
C10 C 1.3414(5) 0.7974(4) 1.1678(2) 0.0430(16) Uani 1 1 d . . . . .
H10 H 1.389122 0.769645 1.178351 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5503(6) 0.8939(5) 0.7963(3) 0.0482(17) Uani 1 1 d . . . . .
H32 H 0.538032 0.943141 0.791238 0.058 Uiso 1 1 calc R U . . .
C47 C 1.0934(5) 0.9311(5) 0.6125(3) 0.0468(17) Uani 1 1 d . . . . .
C77 C -0.1127(5) 0.6903(5) 0.0659(3) 0.0476(17) Uani 1 1 d . . . . .
H77 H -0.100122 0.728762 0.045522 0.057 Uiso 1 1 calc R U . . .
C52 C 0.5660(6) 0.9721(5) 0.5460(3) 0.0530(19) Uani 1 1 d . . . . .
H52 H 0.528405 0.922514 0.545050 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4479(7) 0.7833(5) 0.4167(3) 0.056(2) Uani 1 1 d . . . . .
H58 H 0.451892 0.833077 0.406743 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7644(5) 0.8725(4) 0.6003(3) 0.0454(16) Uani 1 1 d . . . . .
C82 C -0.3230(5) 0.5884(4) 0.1201(2) 0.0369(14) Uani 1 1 d . . . . .
C43 C 1.1098(6) 0.8283(5) 0.5627(3) 0.0476(17) Uani 1 1 d . . . . .
H43 H 1.083118 0.786661 0.542229 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9129(6) 0.7649(5) 1.1767(3) 0.0484(17) Uani 1 1 d . . . . .
H3 H 0.865626 0.730319 1.189126 0.058 Uiso 1 1 calc R U . . .
C56 C 0.4285(6) 0.6950(5) 0.4758(3) 0.0509(18) Uani 1 1 d . . . . .
C80 C -0.1538(5) 0.5725(4) 0.1243(3) 0.0439(16) Uani 1 1 d . . . . .
H80 H -0.168138 0.532656 0.143675 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5959(7) 0.7503(5) 0.8112(3) 0.0536(19) Uani 1 1 d . . . . .
H29 H 0.611710 0.702068 0.815979 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6086(6) 0.7966(4) 0.8949(3) 0.0465(16) Uani 1 1 d . . . . .
C30 C 0.5752(7) 0.7722(5) 0.7688(3) 0.0548(19) Uani 1 1 d . . . . .
H30 H 0.577643 0.738909 0.744273 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5684(6) 0.8709(5) 0.8387(3) 0.0470(17) Uani 1 1 d . . . . .
C27 C 0.5966(6) 0.8784(4) 0.9591(3) 0.0481(17) Uani 1 1 d . . . . .
H27 H 0.585872 0.924883 0.971141 0.058 Uiso 1 1 calc R U . . .
C62 C 0.4717(6) 0.7186(4) 0.3421(2) 0.0459(16) Uani 1 1 d . . . . .
C59 C 0.4559(6) 0.7236(5) 0.3882(3) 0.0492(17) Uani 1 1 d . . . . .
C66 C 0.4891(5) 0.6174(4) 0.2900(2) 0.0429(15) Uani 1 1 d . . . . .
H66 H 0.488561 0.565677 0.282818 0.052 Uiso 1 1 calc R U . . .
C1 C 0.7810(5) 0.8333(5) 1.1460(3) 0.0453(17) Uani 1 1 d . . . . .
C37 C 0.7782(5) 0.8151(5) 0.5703(3) 0.0496(17) Uani 1 1 d . . . . .
H37 H 0.724075 0.779854 0.556301 0.060 Uiso 1 1 calc R U . . .
C111 C 0.5397(7) 0.4126(5) 0.0729(3) 0.059(2) Uani 1 1 d . . . . .
H111 H 0.569444 0.396689 0.099755 0.071 Uiso 1 1 calc R U . . .
C85 C 0.1360(6) 0.7464(5) 0.6605(3) 0.0539(19) Uani 1 1 d . . . . .
H85 H 0.191108 0.781294 0.673929 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6355(7) 0.7425(5) 0.9231(3) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.650805 0.697383 0.911402 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8415(6) 0.9239(4) 0.6208(3) 0.0506(18) Uani 1 1 d . . . . .
H41 H 0.832162 0.962480 0.640914 0.061 Uiso 1 1 calc R U . . .
C61 C 0.4366(6) 0.6358(5) 0.4476(3) 0.0495(17) Uani 1 1 d . . . . .
H61 H 0.432062 0.586061 0.457688 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8692(6) 0.8095(5) 0.5613(3) 0.0528(19) Uani 1 1 d . . . . .
H38 H 0.877797 0.771247 0.540763 0.063 Uiso 1 1 calc R U . . .
C7 C 0.9513(6) 0.8750(6) 1.1338(4) 0.077(3) Uani 1 1 d . . . . .
H7A H 0.931669 0.914669 1.117386 0.092 Uiso 1 1 calc R U . . .
C92 C -0.2955(5) 0.7112(5) 0.6629(3) 0.0468(17) Uani 1 1 d . . . . .
H92 H -0.335832 0.739667 0.675912 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6394(7) 0.7560(5) 0.9689(3) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.657007 0.719254 0.988434 0.067 Uiso 1 1 calc R U . . .
C54 C 0.6397(8) 0.9299(7) 0.4842(3) 0.073(3) Uani 1 1 d . . . . .
H54A H 0.608991 0.879920 0.492514 0.110 Uiso 1 1 calc R U . . .
H54B H 0.708589 0.931415 0.483651 0.110 Uiso 1 1 calc R U . . .
H54C H 0.610136 0.939977 0.454753 0.110 Uiso 1 1 calc R U . . .
C63 C 0.4818(7) 0.7703(5) 0.3097(3) 0.0527(19) Uani 1 1 d . . . . .
H63 H 0.478023 0.821455 0.316002 0.063 Uiso 1 1 calc R U . . .
C49 C 0.7106(8) 1.1027(6) 0.6539(4) 0.066(2) Uani 1 1 d . . . . .
H49 H 0.721721 1.073752 0.629022 0.080 Uiso 1 1 calc R U . . .
C2 C 0.8856(5) 0.8243(5) 1.1524(3) 0.0524(19) Uani 1 1 d . . . . .
C53 C 0.6825(12) 1.0616(8) 0.5155(5) 0.106(5) Uani 1 1 d . . . . .
H53A H 0.660110 1.084669 0.488365 0.158 Uiso 1 1 calc R U . . .
H53B H 0.750377 1.058482 0.515566 0.158 Uiso 1 1 calc R U . . .
H53C H 0.675258 1.092522 0.541517 0.158 Uiso 1 1 calc R U . . .
C15 C 0.6718(9) 1.0746(8) 1.1883(4) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.658291 1.101870 1.162785 0.101 Uiso 1 1 calc R U . . .
C18 C 0.6464(11) 1.0625(8) 1.0535(4) 0.103(3) Uani 1 1 d D U . . .
H18 H 0.580111 1.039989 1.047440 0.124 Uiso 1 1 calc R U . . .
C20 C 0.6195(12) 1.1151(12) 0.9823(5) 0.136(6) Uani 1 1 d D U . . .
H20A H 0.560550 1.076289 0.978404 0.205 Uiso 1 1 calc R U . . .
H20B H 0.654849 1.111883 0.956761 0.205 Uiso 1 1 calc R U . . .
H20C H 0.602688 1.165185 0.984638 0.205 Uiso 1 1 calc R U . . .
C99 C 0.3850(16) 0.5965(11) 0.7768(5) 0.140(7) Uani 1 1 d . . . . .
H99A H 0.454964 0.600583 0.782382 0.210 Uiso 1 1 calc R U . . .
H99B H 0.355206 0.572124 0.801491 0.210 Uiso 1 1 calc R U . . .
H99C H 0.369885 0.647126 0.774247 0.210 Uiso 1 1 calc R U . . .
C50 C 0.7725(12) 1.2002(9) 0.7080(7) 0.124(6) Uani 1 1 d . . . . .
H50A H 0.730112 1.236008 0.700204 0.187 Uiso 1 1 calc R U . . .
H50B H 0.836609 1.228074 0.720156 0.187 Uiso 1 1 calc R U . . .
H50C H 0.745897 1.166912 0.730231 0.187 Uiso 1 1 calc R U . . .
C51 C 0.8732(11) 1.1707(11) 0.6531(8) 0.144(7) Uani 1 1 d . . . . .
H51A H 0.922097 1.157332 0.675310 0.216 Uiso 1 1 calc R U . . .
H51B H 0.891019 1.224215 0.647063 0.216 Uiso 1 1 calc R U . . .
H51C H 0.868870 1.139639 0.625616 0.216 Uiso 1 1 calc R U . . .
C17 C 0.6916(12) 1.1946(9) 1.2314(6) 0.112(5) Uani 1 1 d . . . . .
H17A H 0.641592 1.204139 1.249132 0.168 Uiso 1 1 calc R U . . .
H17B H 0.679575 1.213412 1.201673 0.168 Uiso 1 1 calc R U . . .
H17C H 0.754781 1.220639 1.245856 0.168 Uiso 1 1 calc R U . . .
C98 C 0.3019(11) 0.4682(10) 0.7398(5) 0.113(5) Uani 1 1 d . . . . .
H98A H 0.288864 0.442005 0.710335 0.170 Uiso 1 1 calc R U . . .
H98B H 0.241384 0.465268 0.752627 0.170 Uiso 1 1 calc R U . . .
H98C H 0.346085 0.444109 0.759155 0.170 Uiso 1 1 calc R U . . .
C93 C -0.3374(5) 0.6468(4) 0.6352(3) 0.0460(17) Uani 1 1 d . . . . .
C76 C -0.0384(5) 0.6533(4) 0.0841(3) 0.0435(16) Uani 1 1 d . . . . .
C81 C -0.0606(5) 0.5944(4) 0.1123(2) 0.0404(15) Uani 1 1 d . . . . .
C45 C 1.2504(5) 0.9114(4) 0.6032(3) 0.0417(15) Uani 1 1 d . . . . .
C70 C 0.2559(5) 0.6494(4) 0.0900(3) 0.0429(15) Uani 1 1 d . . . . .
C39 C 0.9480(6) 0.8606(4) 0.5824(3) 0.0471(17) Uani 1 1 d . . . . .
C78 C -0.2032(5) 0.6695(4) 0.0785(2) 0.0414(15) Uani 1 1 d . . . . .
H78 H -0.252568 0.695485 0.067635 0.050 Uiso 1 1 calc R U . . .
C4 C 1.0077(5) 0.7564(5) 1.1827(3) 0.0473(17) Uani 1 1 d . . . . .
H4A H 1.026172 0.716724 1.199461 0.057 Uiso 1 1 calc R U . . .
C5 C 1.0762(5) 0.8072(5) 1.1636(3) 0.0491(18) Uani 1 1 d . . . . .
C22 C 0.6180(6) 0.8220(4) 0.9867(3) 0.0481(17) Uani 1 1 d . . . . .
C94 C -0.2809(6) 0.6052(5) 0.6143(3) 0.0522(19) Uani 1 1 d . . . . .
H94 H -0.309105 0.561731 0.595555 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6168(6) 0.8335(4) 1.0361(3) 0.0458(17) Uani 1 1 d . . . . .
C90 C -0.1407(5) 0.6921(4) 0.6501(3) 0.0454(16) Uani 1 1 d . . . . .
C83 C 0.2460(6) 0.6816(5) 0.6210(3) 0.053(2) Uani 1 1 d . . . . .
C6 C 1.0473(6) 0.8675(6) 1.1393(4) 0.071(3) Uani 1 1 d . . . . .
C42 C 1.0496(6) 0.8686(5) 0.5823(3) 0.0474(17) Uani 1 1 d . . . . .
C28 C 0.5935(6) 0.8000(4) 0.8478(3) 0.0491(18) Uani 1 1 d . . . . .
C11 C 1.3672(5) 0.8621(4) 1.1426(3) 0.0454(16) Uani 1 1 d . . . . .
C69 C 0.3626(5) 0.6446(4) 0.0978(2) 0.0415(15) Uani 1 1 d . . . . .
C40 C 0.9326(6) 0.9191(5) 0.6120(3) 0.0500(18) Uani 1 1 d . . . . .
C12 C 1.2977(6) 0.9014(5) 1.1260(4) 0.065(3) Uani 1 1 d . . . . .
H12 H 1.313133 0.943194 1.108153 0.079 Uiso 1 1 calc R U . . .
C86 C 0.0447(6) 0.7537(5) 0.6700(3) 0.0504(18) Uani 1 1 d . . . . .
H86 H 0.037208 0.793080 0.690028 0.060 Uiso 1 1 calc R U . . .
C35 C 0.6642(5) 0.8745(4) 0.6116(3) 0.0465(17) Uani 1 1 d . . . . .
C57 C 0.4338(7) 0.7678(5) 0.4599(3) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.427549 0.807934 0.479697 0.067 Uiso 1 1 calc R U . . .
C97 C 0.3686(8) 0.5693(8) 0.6981(4) 0.085(4) Uani 1 1 d . . . . .
H97 H 0.410499 0.616756 0.697462 0.102 Uiso 1 1 calc R U . . .
C110 C 0.6065(10) 0.3195(7) 0.0349(5) 0.089(3) Uani 1 1 d . . . . .
H11A H 0.674976 0.341204 0.035245 0.134 Uiso 1 1 calc R U . . .
H11B H 0.583784 0.286567 0.007959 0.134 Uiso 1 1 calc R U . . .
H11C H 0.597377 0.289966 0.061132 0.134 Uiso 1 1 calc R U . . .
C16 C 0.7040(12) 1.0738(9) 1.2671(4) 0.102(4) Uani 1 1 d . . . . .
H16A H 0.665895 1.022343 1.262791 0.152 Uiso 1 1 calc R U . . .
H16B H 0.683468 1.100418 1.291796 0.152 Uiso 1 1 calc R U . . .
H16C H 0.772345 1.071648 1.273924 0.152 Uiso 1 1 calc R U . . .
C109 C 0.5055(9) 0.3995(6) -0.0072(3) 0.074(3) Uani 1 1 d . . . . .
H10A H 0.444048 0.413779 -0.002934 0.111 Uiso 1 1 calc R U . . .
H10B H 0.493852 0.355692 -0.028434 0.111 Uiso 1 1 calc R U . . .
H10C H 0.547431 0.441900 -0.018754 0.111 Uiso 1 1 calc R U . . .
C19 C 0.7739(13) 1.1548(15) 1.0320(8) 0.207(9) Uani 1 1 d D U . . .
H19A H 0.766677 1.200208 1.048806 0.310 Uiso 1 1 calc R U . . .
H19B H 0.796636 1.168929 1.003647 0.310 Uiso 1 1 calc R U . . .
H19C H 0.820642 1.129994 1.049219 0.310 Uiso 1 1 calc R U . . .
O25 O 0.2392(5) 0.4007(4) 0.0956(3) 0.0722(18) Uani 1 1 d . . . . .
N14 N 0.1787(6) 0.4522(5) 0.0339(3) 0.067(2) Uani 1 1 d . . . . .
C108 C 0.2493(8) 0.4383(6) 0.0617(4) 0.067(2) Uani 1 1 d . . . . .
H108 H 0.313086 0.458070 0.055950 0.081 Uiso 1 1 calc R U . . .
C107 C 0.1912(13) 0.5022(8) -0.0020(5) 0.106(5) Uani 1 1 d . . . . .
H10D H 0.159267 0.544921 0.002649 0.160 Uiso 1 1 calc R U . . .
H10E H 0.162814 0.474691 -0.030209 0.160 Uiso 1 1 calc R U . . .
H10F H 0.260058 0.521094 -0.002846 0.160 Uiso 1 1 calc R U . . .
C106 C 0.0787(10) 0.4263(9) 0.0395(5) 0.097(4) Uani 1 1 d . . . . .
H10G H 0.041612 0.409238 0.010496 0.145 Uiso 1 1 calc R U . . .
H10H H 0.053479 0.467800 0.052386 0.145 Uiso 1 1 calc R U . . .
H10I H 0.073279 0.384245 0.059312 0.145 Uiso 1 1 calc R U . . .
O27 O 0.3348(9) 0.4350(6) 0.2361(3) 0.116(4) Uani 1 1 d . . . . .
N12 N 0.2592(8) 0.5241(6) 0.2640(3) 0.085(3) Uani 1 1 d . . . . .
C104 C 0.2617(11) 0.5708(10) 0.2279(6) 0.118(6) Uani 1 1 d . . . . .
H10J H 0.294800 0.550325 0.205176 0.178 Uiso 1 1 calc R U . . .
H10K H 0.296311 0.621813 0.237982 0.178 Uiso 1 1 calc R U . . .
H10L H 0.195805 0.572914 0.215241 0.178 Uiso 1 1 calc R U . . .
C105 C 0.2955(13) 0.4609(9) 0.2661(5) 0.106(5) Uani 1 1 d . . . . .
H105 H 0.290875 0.433743 0.292360 0.127 Uiso 1 1 calc R U . . .
C103 C 0.2192(14) 0.5464(12) 0.3035(6) 0.130(6) Uani 1 1 d . . . . .
H10M H 0.269300 0.580967 0.323105 0.195 Uiso 1 1 calc R U . . .
H10N H 0.196192 0.501362 0.319384 0.195 Uiso 1 1 calc R U . . .
H10O H 0.165515 0.571798 0.294596 0.195 Uiso 1 1 calc R U . . .
O32 O -0.1761(12) 0.4839(8) 0.5374(6) 0.173(7) Uani 1 1 d . . . . .
N10 N -0.1798(9) 0.3568(8) 0.5443(4) 0.099(3) Uani 1 1 d . . . . .
C102 C -0.1785(13) 0.4204(13) 0.5232(7) 0.135(7) Uani 1 1 d . . . . .
H102 H -0.179709 0.414916 0.491943 0.162 Uiso 1 1 calc R U . . .
C101 C -0.1815(13) 0.2891(11) 0.5208(7) 0.135(7) Uani 1 1 d . . . . .
H10P H -0.205542 0.293046 0.489557 0.202 Uiso 1 1 calc R U . . .
H10Q H -0.223821 0.248097 0.533359 0.202 Uiso 1 1 calc R U . . .
H10R H -0.116169 0.278479 0.523052 0.202 Uiso 1 1 calc R U . . .
C100 C -0.1784(11) 0.3724(13) 0.5918(5) 0.127(7) Uani 1 1 d . . . . .
H10S H -0.176494 0.426463 0.597684 0.190 Uiso 1 1 calc R U . . .
H10T H -0.121351 0.358212 0.608022 0.190 Uiso 1 1 calc R U . . .
H10U H -0.236534 0.343126 0.601766 0.190 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Mn1 O3 158.4(2) . 1_455 ?
O2 Mn1 O4 99.9(2) . 1_455 ?
O2 Mn1 O5 94.3(3) . . ?
O2 Mn1 O33 107.0(3) . . ?
O2 Mn1 O34 91.8(3) . . ?
O2 Mn1 C14 129.3(2) . 1_455 ?
O3 Mn1 O4 58.54(18) 1_455 1_455 ?
O3 Mn1 C14 29.1(2) 1_455 1_455 ?
O4 Mn1 C14 29.45(19) 1_455 1_455 ?
O5 Mn1 O3 90.1(2) . 1_455 ?
O5 Mn1 O4 94.5(2) . 1_455 ?
O5 Mn1 O33 83.5(2) . . ?
O5 Mn1 O34 169.0(2) . . ?
O5 Mn1 C14 93.0(3) . 1_455 ?
O33 Mn1 O3 94.6(2) . 1_455 ?
O33 Mn1 O4 153.1(2) . 1_455 ?
O33 Mn1 C14 123.7(2) . 1_455 ?
O34 Mn1 O3 87.6(3) . 1_455 ?
O34 Mn1 O4 93.5(2) . 1_455 ?
O34 Mn1 O33 86.0(3) . . ?
O34 Mn1 C14 90.2(3) . 1_455 ?
O8 Mn2 O15 95.7(2) . 1_455 ?
O8 Mn2 O16 93.7(2) . 1_455 ?
O8 Mn2 O30 175.6(2) . . ?
O8 Mn2 O31 97.3(2) . . ?
O8 Mn2 C48 94.1(2) . 1_455 ?
O14 Mn2 O8 91.7(2) . . ?
O14 Mn2 O15 101.9(2) . 1_455 ?
O14 Mn2 O16 159.5(2) . 1_455 ?
O14 Mn2 O30 84.4(2) . . ?
O14 Mn2 O31 90.9(2) . . ?
O14 Mn2 C48 130.9(3) . 1_455 ?
O15 Mn2 C48 29.0(2) 1_455 1_455 ?
O16 Mn2 O15 57.95(19) 1_455 1_455 ?
O16 Mn2 O30 89.2(2) 1_455 . ?
O16 Mn2 O31 108.0(2) 1_455 . ?
O16 Mn2 C48 29.0(2) 1_455 1_455 ?
O30 Mn2 O15 83.0(2) . 1_455 ?
O30 Mn2 C48 86.8(2) . 1_455 ?
O31 Mn2 O15 161.48(19) . 1_455 ?
O31 Mn2 O30 84.9(2) . . ?
O31 Mn2 C48 136.3(2) . 1_455 ?
O7 Mn3 O10 88.8(2) . . ?
O7 Mn3 O12 86.4(2) . 1_655 ?
O7 Mn3 O13 91.5(2) . . ?
O7 Mn3 O15 91.7(2) . 1_455 ?
O7 Mn3 O18 175.8(2) . . ?
O10 Mn3 O12 88.4(2) . 1_655 ?
O10 Mn3 O13 179.7(2) . . ?
O10 Mn3 O15 89.8(2) . 1_455 ?
O12 Mn3 O15 177.42(19) 1_655 1_455 ?
O13 Mn3 O12 91.61(19) . 1_655 ?
O13 Mn3 O15 90.26(19) . 1_455 ?
O18 Mn3 O10 94.1(2) . . ?
O18 Mn3 O12 90.7(2) . 1_655 ?
O18 Mn3 O13 85.5(2) . . ?
O18 Mn3 O15 91.3(2) . 1_455 ?
O9 Mn4 O11 163.0(3) . 1_655 ?
O9 Mn4 O12 106.2(2) . 1_655 ?
O9 Mn4 O17 94.1(3) . . ?
O9 Mn4 O28 101.0(3) . . ?
O9 Mn4 O29 88.2(3) . . ?
O9 Mn4 C96 135.2(3) . 1_655 ?
O11 Mn4 O12 57.27(19) 1_655 1_655 ?
O11 Mn4 C96 28.5(2) 1_655 1_655 ?
O12 Mn4 C96 29.0(2) 1_655 1_655 ?
O17 Mn4 O11 89.7(2) . 1_655 ?
O17 Mn4 O12 88.2(2) . 1_655 ?
O17 Mn4 O29 177.5(3) . . ?
O17 Mn4 C96 86.1(2) . 1_655 ?
O28 Mn4 O11 95.5(3) . 1_655 ?
O28 Mn4 O12 152.7(3) . 1_655 ?
O28 Mn4 O17 91.8(3) . . ?
O28 Mn4 O29 88.7(4) . . ?
O28 Mn4 C96 123.8(3) . 1_655 ?
O29 Mn4 O11 87.9(3) . 1_655 ?
O29 Mn4 O12 90.2(3) . 1_655 ?
O29 Mn4 C96 91.6(3) . 1_655 ?
O1 Mn5 O4 90.1(2) 1_554 1_454 ?
O1 Mn5 O6 90.5(2) 1_554 1_554 ?
O1 Mn5 O22 177.5(2) 1_554 . ?
O1 Mn5 O24 88.5(2) 1_554 1_655 ?
O4 Mn5 O24 176.12(18) 1_454 1_655 ?
O6 Mn5 O4 94.47(19) 1_554 1_454 ?
O6 Mn5 O22 88.8(2) 1_554 . ?
O6 Mn5 O24 89.16(18) 1_554 1_655 ?
O20 Mn5 O1 89.3(2) . 1_554 ?
O20 Mn5 O4 86.4(2) . 1_454 ?
O20 Mn5 O6 179.1(2) . 1_554 ?
O20 Mn5 O22 91.5(2) . . ?
O20 Mn5 O24 89.94(19) . 1_655 ?
O22 Mn5 O4 87.60(19) . 1_454 ?
O22 Mn5 O24 93.87(19) . 1_655 ?
O35 Mn6 O23 115.2(2) . 1_655 ?
O35 Mn6 O24 169.6(2) . 1_655 ?
O35 Mn6 O26 82.0(2) . . ?
O35 Mn6 C82 142.7(2) . 1_655 ?
O19 Mn6 O35 85.4(2) . . ?
O19 Mn6 O23 92.2(2) . 1_655 ?
O19 Mn6 O24 101.8(2) . 1_655 ?
O19 Mn6 O26 162.8(2) . . ?
O19 Mn6 C82 99.0(2) . 1_655 ?
O21 Mn6 O35 90.5(2) . . ?
O21 Mn6 O19 98.7(2) . . ?
O21 Mn6 O23 152.9(2) . 1_655 ?
O21 Mn6 O24 95.8(2) . 1_655 ?
O21 Mn6 O26 93.1(2) . . ?
O21 Mn6 C82 124.8(2) . 1_655 ?
O23 Mn6 O24 57.58(17) 1_655 1_655 ?
O23 Mn6 C82 28.25(19) 1_655 1_655 ?
O24 Mn6 C82 29.37(18) 1_655 1_655 ?
O26 Mn6 O23 82.7(2) . 1_655 ?
O26 Mn6 O24 89.4(2) . 1_655 ?
O26 Mn6 C82 84.3(2) . 1_655 ?
Mn6 O35 H35A 109.5 . . ?
Mn6 O35 H35B 109.4 . . ?
H35A O35 H35B 104.5 . . ?
C1 O1 Mn5 131.7(5) . 1_556 ?
C1 O2 Mn1 134.2(5) . . ?
C14 O3 Mn1 93.4(4) . 1_655 ?
Mn5 O4 Mn1 106.27(19) 1_656 1_655 ?
C14 O4 Mn1 89.7(4) . 1_655 ?
C14 O4 Mn5 141.7(5) . 1_656 ?
C21 O5 Mn1 127.0(5) . . ?
C21 O6 Mn5 138.5(5) . 1_556 ?
C34 O7 Mn3 146.2(5) . . ?
C34 O8 Mn2 123.0(5) . . ?
C83 O9 Mn4 123.1(6) . . ?
C83 O10 Mn3 133.4(5) . . ?
C96 O11 Mn4 92.3(4) . 1_455 ?
Mn3 O12 Mn4 104.4(2) 1_455 1_455 ?
C96 O12 Mn3 148.9(5) . 1_455 ?
C96 O12 Mn4 89.0(5) . 1_455 ?
C35 O13 Mn3 131.8(5) . . ?
C35 O14 Mn2 130.2(5) . . ?
Mn3 O15 Mn2 103.57(19) 1_655 1_655 ?
C48 O15 Mn2 85.4(5) . 1_655 ?
C48 O15 Mn3 146.7(5) . 1_655 ?
C48 O16 Mn2 94.9(4) . 1_655 ?
C55 O17 Mn4 126.7(5) . . ?
C55 O18 Mn3 136.6(5) . . ?
C68 O19 Mn6 119.6(5) . . ?
C68 O20 Mn5 150.5(5) . . ?
C69 O21 Mn6 138.3(5) . . ?
C69 O22 Mn5 127.8(5) . . ?
C82 O23 Mn6 92.5(4) . 1_455 ?
Mn5 O24 Mn6 105.06(18) 1_455 1_455 ?
C82 O24 Mn5 140.5(5) . 1_455 ?
C82 O24 Mn6 89.3(4) . 1_455 ?
C111 O26 Mn6 123.7(6) . . ?
Mn4 O28 H28A 128.3 . . ?
Mn4 O28 H28B 128.8 . . ?
H28A O28 H28B 102.8 . . ?
C97 O29 Mn4 126.8(8) . . ?
C52 O30 Mn2 117.0(5) . . ?
C49 O31 Mn2 119.9(6) . . ?
C18 O33 Mn1 120.1(8) . . ?
C15 O34 Mn1 126.2(7) . . ?
C74 N13 H13 126.4 . . ?
C74 N13 C81 107.3(5) . . ?
C81 N13 H13 126.4 . . ?
C13 N1 H1 126.4 . . ?
C6 N1 H1 126.4 . . ?
C6 N1 C13 107.1(7) . . ?
C26 N4 H4 125.2 . . ?
C26 N4 C33 109.5(6) . . ?
C33 N4 H4 125.2 . . ?
C111 N15 C110 120.8(9) . . ?
C111 N15 C109 121.3(8) . . ?
C110 N15 C109 117.8(9) . . ?
C49 N5 C50 121.3(12) . . ?
C49 N5 C51 121.9(12) . . ?
C50 N5 C51 116.4(13) . . ?
C15 N2 C17 121.9(13) . . ?
C15 N2 C16 119.3(12) . . ?
C16 N2 C17 118.7(12) . . ?
C18 N3 C20 121.3(10) . . ?
C18 N3 C19 122.1(12) . . ?
C19 N3 C20 114.8(10) . . ?
C47 N7 H7 123.8 . . ?
C40 N7 H7 123.8 . . ?
C40 N7 C47 112.4(7) . . ?
C52 N6 C54 121.5(9) . . ?
C52 N6 C53 121.2(9) . . ?
C53 N6 C54 117.3(9) . . ?
C67 N11 H11 125.1 . . ?
C67 N11 C60 109.8(6) . . ?
C60 N11 H11 125.1 . . ?
C95 N9 H9 124.5 . . ?
C88 N9 H9 124.5 . . ?
C88 N9 C95 111.0(7) . . ?
C99 N8 C98 117.1(11) . . ?
C97 N8 C99 125.0(14) . . ?
C97 N8 C98 116.0(14) . . ?
C80 C79 C82 118.0(6) . . ?
C80 C79 C78 121.5(6) . . ?
C78 C79 C82 120.5(6) . . ?
O15 C48 Mn2 65.6(4) . 1_655 ?
O15 C48 C45 120.2(8) . . ?
O16 C48 Mn2 56.2(4) . 1_655 ?
O16 C48 O15 121.6(7) . . ?
O16 C48 C45 118.2(7) . . ?
C45 C48 Mn2 173.7(6) . 1_655 ?
O3 C14 Mn1 57.5(4) . 1_655 ?
O3 C14 O4 118.4(6) . . ?
O3 C14 C11 119.6(6) . . ?
O4 C14 Mn1 60.8(4) . 1_655 ?
O4 C14 C11 122.0(6) . . ?
C11 C14 Mn1 175.8(5) . 1_655 ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.7(7) . . ?
C45 C44 H44 119.2 . . ?
C84 C89 H89 121.3 . . ?
C84 C89 C88 117.5(8) . . ?
C88 C89 H89 121.3 . . ?
C64 C65 C68 117.9(6) . . ?
C66 C65 C64 120.8(7) . . ?
C66 C65 C68 121.2(7) . . ?
O7 C34 C31 116.4(7) . . ?
O8 C34 O7 125.3(7) . . ?
O8 C34 C31 118.4(7) . . ?
C89 C84 C85 121.7(7) . . ?
C89 C84 C83 118.6(8) . . ?
C85 C84 C83 119.6(8) . . ?
C94 C95 N9 131.4(9) . . ?
C94 C95 C90 121.8(7) . . ?
C90 C95 N9 106.7(7) . . ?
C92 C91 H91 121.0 . . ?
C92 C91 C90 118.0(8) . . ?
C90 C91 H91 121.0 . . ?
C74 C73 C72 118.8(6) . . ?
C74 C73 C76 107.3(6) . . ?
C72 C73 C76 133.6(6) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(7) . . ?
C63 C64 H64 119.7 . . ?
O19 C68 C65 116.3(6) . . ?
O20 C68 O19 126.0(7) . . ?
O20 C68 C65 117.7(7) . . ?
N9 C88 C89 128.6(8) . . ?
N9 C88 C87 109.5(7) . . ?
C87 C88 C89 121.8(8) . . ?
C74 C75 H75 121.1 . . ?
C70 C75 H75 121.1 . . ?
C70 C75 C74 117.8(7) . . ?
N11 C67 C62 108.3(6) . . ?
N11 C67 C66 131.4(7) . . ?
C66 C67 C62 120.2(7) . . ?
C9 C8 C13 118.5(7) . . ?
C9 C8 C5 135.4(7) . . ?
C13 C8 C5 106.1(6) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.6(7) . . ?
O11 C96 Mn4 59.3(4) . 1_455 ?
O11 C96 O12 120.4(7) . . ?
O11 C96 C93 119.3(6) . . ?
O12 C96 Mn4 61.9(4) . 1_455 ?
O12 C96 C93 120.3(7) . . ?
C93 C96 Mn4 171.8(6) . 1_455 ?
N13 C74 C73 109.2(6) . . ?
N13 C74 C75 128.3(7) . . ?
C75 C74 C73 122.4(7) . . ?
C32 C31 C34 119.9(7) . . ?
C32 C31 C30 120.5(7) . . ?
C30 C31 C34 119.5(7) . . ?
C47 C46 H46 121.8 . . ?
C47 C46 C45 116.4(8) . . ?
C45 C46 H46 121.8 . . ?
N4 C26 C25 108.6(7) . . ?
N4 C26 C27 130.0(7) . . ?
C27 C26 C25 121.4(7) . . ?
N11 C60 C59 108.7(7) . . ?
C61 C60 N11 129.8(7) . . ?
C61 C60 C59 121.5(7) . . ?
C73 C72 H72 121.0 . . ?
C71 C72 C73 118.1(7) . . ?
C71 C72 H72 121.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9A 120.0 . . ?
C88 C87 C90 105.3(7) . . ?
C88 C87 C86 119.5(7) . . ?
C86 C87 C90 135.1(8) . . ?
N1 C13 C8 110.3(7) . . ?
C12 C13 N1 127.3(8) . . ?
C12 C13 C8 122.3(7) . . ?
O17 C55 O18 126.0(7) . . ?
O17 C55 C56 116.3(7) . . ?
O18 C55 C56 117.7(7) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.9(7) . . ?
C33 C32 H32 121.1 . . ?
N7 C47 C46 130.1(8) . . ?
N7 C47 C42 106.3(7) . . ?
C46 C47 C42 123.6(7) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C78 C77 C76 118.8(7) . . ?
O30 C52 N6 122.9(9) . . ?
O30 C52 H52 118.6 . . ?
N6 C52 H52 118.6 . . ?
C59 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
C57 C58 C59 117.7(7) . . ?
C37 C36 C35 119.6(7) . . ?
C41 C36 C37 120.4(7) . . ?
C41 C36 C35 119.8(7) . . ?
O23 C82 Mn6 59.3(3) . 1_455 ?
O23 C82 O24 120.5(6) . . ?
O23 C82 C79 119.8(6) . . ?
O24 C82 Mn6 61.3(3) . 1_455 ?
O24 C82 C79 119.7(6) . . ?
C79 C82 Mn6 173.8(5) . 1_455 ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.5(8) . . ?
C42 C43 H43 120.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.7(7) . . ?
C61 C56 C55 120.9(7) . . ?
C61 C56 C57 119.8(7) . . ?
C57 C56 C55 119.4(7) . . ?
C79 C80 H80 121.1 . . ?
C79 C80 C81 117.7(6) . . ?
C81 C80 H80 121.1 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.5(7) . . ?
C28 C29 H29 120.2 . . ?
C26 C25 C28 106.9(6) . . ?
C24 C25 C26 119.6(7) . . ?
C24 C25 C28 133.5(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.2(8) . . ?
C29 C30 H30 119.4 . . ?
N4 C33 C28 107.8(6) . . ?
C32 C33 N4 129.2(7) . . ?
C32 C33 C28 123.0(7) . . ?
C26 C27 H27 120.9 . . ?
C22 C27 C26 118.2(7) . . ?
C22 C27 H27 120.9 . . ?
C67 C62 C59 106.1(6) . . ?
C63 C62 C67 120.1(7) . . ?
C63 C62 C59 133.8(7) . . ?
C60 C59 C62 107.0(7) . . ?
C58 C59 C60 119.9(7) . . ?
C58 C59 C62 133.0(7) . . ?
C65 C66 H66 120.6 . . ?
C67 C66 C65 118.8(7) . . ?
C67 C66 H66 120.6 . . ?
O1 C1 C2 118.5(7) . . ?
O2 C1 O1 125.2(6) . . ?
O2 C1 C2 116.3(7) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(8) . . ?
C38 C37 H37 119.6 . . ?
O26 C111 N15 123.8(9) . . ?
O26 C111 H111 118.1 . . ?
N15 C111 H111 118.1 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.4(8) . . ?
C86 C85 H85 119.8 . . ?
C25 C24 H24 120.7 . . ?
C25 C24 C23 118.6(8) . . ?
C23 C24 H24 120.7 . . ?
C36 C41 H41 120.4 . . ?
C36 C41 C40 119.3(8) . . ?
C40 C41 H41 120.4 . . ?
C60 C61 H61 120.7 . . ?
C56 C61 C60 118.6(7) . . ?
C56 C61 H61 120.7 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(8) . . ?
C39 C38 H38 120.4 . . ?
C2 C7 H7A 120.6 . . ?
C2 C7 C6 118.9(8) . . ?
C6 C7 H7A 120.6 . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 121.1(7) . . ?
C93 C92 H92 119.5 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.5(7) . . ?
C22 C23 H23 119.3 . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C64 C63 H63 120.3 . . ?
C62 C63 C64 119.4(7) . . ?
C62 C63 H63 120.3 . . ?
O31 C49 N5 126.4(10) . . ?
O31 C49 H49 116.8 . . ?
N5 C49 H49 116.8 . . ?
C3 C2 C1 120.3(7) . . ?
C7 C2 C3 121.5(7) . . ?
C7 C2 C1 118.1(7) . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O34 C15 N2 125.7(12) . . ?
O34 C15 H15 117.2 . . ?
N2 C15 H15 117.2 . . ?
O33 C18 N3 128.3(12) . . ?
O33 C18 H18 115.8 . . ?
N3 C18 H18 115.8 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N8 C99 H99A 109.5 . . ?
N8 C99 H99B 109.5 . . ?
N8 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8 C98 H98A 109.5 . . ?
N8 C98 H98B 109.5 . . ?
N8 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C92 C93 C96 122.0(7) . . ?
C94 C93 C96 116.9(8) . . ?
C94 C93 C92 121.1(7) . . ?
C77 C76 C73 134.8(7) . . ?
C81 C76 C73 106.1(6) . . ?
C81 C76 C77 119.1(7) . . ?
N13 C81 C80 128.4(6) . . ?
N13 C81 C76 109.9(6) . . ?
C76 C81 C80 121.7(6) . . ?
C44 C45 C48 121.3(7) . . ?
C46 C45 C48 117.9(7) . . ?
C46 C45 C44 120.8(7) . . ?
C75 C70 C71 121.2(7) . . ?
C75 C70 C69 117.6(6) . . ?
C71 C70 C69 121.2(6) . . ?
C38 C39 C42 133.5(8) . . ?
C38 C39 C40 119.2(7) . . ?
C42 C39 C40 107.3(7) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 C79 121.2(6) . . ?
C77 C78 H78 119.4 . . ?
C3 C4 H4A 120.5 . . ?
C3 C4 C5 118.9(7) . . ?
C5 C4 H4A 120.5 . . ?
C4 C5 C8 134.6(7) . . ?
C4 C5 C6 119.7(7) . . ?
C6 C5 C8 105.7(7) . . ?
C27 C22 C21 118.7(7) . . ?
C23 C22 C27 120.6(7) . . ?
C23 C22 C21 120.7(7) . . ?
C95 C94 C93 117.6(8) . . ?
C95 C94 H94 121.2 . . ?
C93 C94 H94 121.2 . . ?
O5 C21 O6 126.8(7) . . ?
O5 C21 C22 116.8(6) . . ?
O6 C21 C22 116.3(7) . . ?
C95 C90 C91 120.4(7) . . ?
C95 C90 C87 107.0(7) . . ?
C91 C90 C87 132.6(8) . . ?
O9 C83 O10 125.5(7) . . ?
O9 C83 C84 115.9(8) . . ?
O10 C83 C84 118.6(8) . . ?
N1 C6 C7 128.8(8) . . ?
N1 C6 C5 110.7(7) . . ?
C7 C6 C5 120.3(8) . . ?
C47 C42 C39 106.4(7) . . ?
C43 C42 C47 118.0(7) . . ?
C43 C42 C39 135.3(8) . . ?
C29 C28 C25 135.1(7) . . ?
C29 C28 C33 117.7(7) . . ?
C33 C28 C25 107.1(7) . . ?
C10 C11 C14 121.2(6) . . ?
C12 C11 C14 119.0(7) . . ?
C12 C11 C10 119.8(7) . . ?
O21 C69 O22 126.6(6) . . ?
O21 C69 C70 115.5(6) . . ?
O22 C69 C70 117.8(6) . . ?
N7 C40 C41 131.8(8) . . ?
N7 C40 C39 107.2(6) . . ?
C41 C40 C39 121.0(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.3(8) . . ?
C11 C12 H12 120.9 . . ?
C87 C86 H86 120.5 . . ?
C85 C86 C87 119.0(8) . . ?
C85 C86 H86 120.5 . . ?
O13 C35 C36 118.1(7) . . ?
O14 C35 O13 126.0(7) . . ?
O14 C35 C36 115.8(7) . . ?
C58 C57 C56 122.5(7) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
O29 C97 N8 130.1(13) . . ?
O29 C97 H97 115.0 . . ?
N8 C97 H97 115.0 . . ?
N15 C110 H11A 109.5 . . ?
N15 C110 H11B 109.5 . . ?
N15 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N15 C109 H10A 109.5 . . ?
N15 C109 H10B 109.5 . . ?
N15 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C108 N14 C107 123.9(11) . . ?
C108 N14 C106 122.8(10) . . ?
C107 N14 C106 112.9(11) . . ?
O25 C108 N14 124.6(11) . . ?
O25 C108 H108 117.7 . . ?
N14 C108 H108 117.7 . . ?
N14 C107 H10D 109.5 . . ?
N14 C107 H10E 109.5 . . ?
N14 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
N14 C106 H10G 109.5 . . ?
N14 C106 H10H 109.5 . . ?
N14 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C104 N12 C103 119.3(14) . . ?
C105 N12 C104 124.4(13) . . ?
C105 N12 C103 116.2(12) . . ?
N12 C104 H10J 109.5 . . ?
N12 C104 H10K 109.5 . . ?
N12 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O27 C105 N12 124.7(13) . . ?
O27 C105 H105 117.6 . . ?
N12 C105 H105 117.6 . . ?
N12 C103 H10M 109.5 . . ?
N12 C103 H10N 109.5 . . ?
N12 C103 H10O 109.5 . . ?
H10M C103 H10N 109.5 . . ?
H10M C103 H10O 109.5 . . ?
H10N C103 H10O 109.5 . . ?
C102 N10 C101 120.5(16) . . ?
C102 N10 C100 109.6(15) . . ?
C101 N10 C100 129.9(18) . . ?
O32 C102 N10 130(2) . . ?
O32 C102 H102 114.8 . . ?
N10 C102 H102 114.8 . . ?
N10 C101 H10P 109.5 . . ?
N10 C101 H10Q 109.5 . . ?
N10 C101 H10R 109.5 . . ?
H10P C101 H10Q 109.5 . . ?
H10P C101 H10R 109.5 . . ?
H10Q C101 H10R 109.5 . . ?
N10 C100 H10S 109.5 . . ?
N10 C100 H10T 109.5 . . ?
N10 C100 H10U 109.5 . . ?
H10S C100 H10T 109.5 . . ?
H10S C100 H10U 109.5 . . ?
H10T C100 H10U 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 2.061(6) . ?
Mn1 O3 2.217(5) 1_455 ?
Mn1 O4 2.290(5) 1_455 ?
Mn1 O5 2.135(6) . ?
Mn1 O33 2.185(6) . ?
Mn1 O34 2.180(7) . ?
Mn1 C14 2.622(8) 1_455 ?
Mn2 O8 2.117(5) . ?
Mn2 O14 2.087(5) . ?
Mn2 O15 2.376(5) 1_455 ?
Mn2 O16 2.169(5) 1_455 ?
Mn2 O30 2.285(6) . ?
Mn2 O31 2.170(6) . ?
Mn2 C48 2.601(8) 1_455 ?
Mn3 O7 2.130(5) . ?
Mn3 O10 2.178(5) . ?
Mn3 O12 2.236(5) 1_655 ?
Mn3 O13 2.193(5) . ?
Mn3 O15 2.239(5) 1_455 ?
Mn3 O18 2.156(5) . ?
Mn4 O9 2.099(6) . ?
Mn4 O11 2.256(5) 1_655 ?
Mn4 O12 2.313(6) 1_655 ?
Mn4 O17 2.114(6) . ?
Mn4 O28 2.100(8) . ?
Mn4 O29 2.181(7) . ?
Mn4 C96 2.622(8) 1_655 ?
Mn5 O1 2.168(5) 1_554 ?
Mn5 O4 2.228(5) 1_454 ?
Mn5 O6 2.175(5) 1_554 ?
Mn5 O20 2.155(5) . ?
Mn5 O22 2.189(5) . ?
Mn5 O24 2.228(5) 1_655 ?
Mn6 O35 2.199(6) . ?
Mn6 O19 2.120(5) . ?
Mn6 O21 2.086(5) . ?
Mn6 O23 2.263(5) 1_655 ?
Mn6 O24 2.308(5) 1_655 ?
Mn6 O26 2.210(6) . ?
Mn6 C82 2.630(7) 1_655 ?
O35 H35A 0.8703 . ?
O35 H35B 0.8710 . ?
O1 C1 1.258(9) . ?
O2 C1 1.249(10) . ?
O3 C14 1.277(9) . ?
O4 C14 1.289(8) . ?
O5 C21 1.234(10) . ?
O6 C21 1.271(9) . ?
O7 C34 1.263(10) . ?
O8 C34 1.249(10) . ?
O9 C83 1.257(11) . ?
O10 C83 1.270(11) . ?
O11 C96 1.250(10) . ?
O12 C96 1.273(9) . ?
O13 C35 1.253(10) . ?
O14 C35 1.247(10) . ?
O15 C48 1.267(9) . ?
O16 C48 1.264(10) . ?
O17 C55 1.246(10) . ?
O18 C55 1.256(9) . ?
O19 C68 1.255(9) . ?
O20 C68 1.237(9) . ?
O21 C69 1.250(9) . ?
O22 C69 1.255(9) . ?
O23 C82 1.246(8) . ?
O24 C82 1.290(8) . ?
O26 C111 1.265(10) . ?
O28 H28A 0.9755 . ?
O28 H28B 0.9752 . ?
O29 C97 1.217(16) . ?
O30 C52 1.247(11) . ?
O31 C49 1.240(12) . ?
O33 C18 1.228(14) . ?
O34 C15 1.281(15) . ?
N13 H13 0.8800 . ?
N13 C74 1.382(9) . ?
N13 C81 1.397(8) . ?
N1 H1 0.8800 . ?
N1 C13 1.402(10) . ?
N1 C6 1.367(11) . ?
N4 H4 0.8800 . ?
N4 C26 1.376(10) . ?
N4 C33 1.384(10) . ?
N15 C111 1.313(12) . ?
N15 C110 1.456(14) . ?
N15 C109 1.461(14) . ?
N5 C49 1.289(14) . ?
N5 C50 1.392(19) . ?
N5 C51 1.469(18) . ?
N2 C15 1.332(16) . ?
N2 C17 1.465(18) . ?
N2 C16 1.428(17) . ?
N3 C18 1.266(14) . ?
N3 C20 1.489(16) . ?
N3 C19 1.463(9) . ?
N7 H7 0.8800 . ?
N7 C47 1.385(9) . ?
N7 C40 1.333(11) . ?
N6 C52 1.307(11) . ?
N6 C54 1.467(13) . ?
N6 C53 1.424(15) . ?
N11 H11 0.8800 . ?
N11 C67 1.376(10) . ?
N11 C60 1.390(10) . ?
N9 H9 0.8800 . ?
N9 C95 1.397(10) . ?
N9 C88 1.331(11) . ?
N8 C99 1.45(2) . ?
N8 C98 1.54(2) . ?
N8 C97 1.248(15) . ?
C79 C82 1.500(9) . ?
C79 C80 1.381(10) . ?
C79 C78 1.397(10) . ?
C48 C45 1.484(11) . ?
C14 C11 1.468(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(11) . ?
C44 C45 1.410(12) . ?
C89 H89 0.9500 . ?
C89 C84 1.386(13) . ?
C89 C88 1.403(11) . ?
C65 C64 1.414(11) . ?
C65 C68 1.510(10) . ?
C65 C66 1.389(10) . ?
C34 C31 1.503(11) . ?
C84 C85 1.396(12) . ?
C84 C83 1.509(11) . ?
C95 C94 1.370(12) . ?
C95 C90 1.394(13) . ?
C91 H91 0.9500 . ?
C91 C92 1.363(11) . ?
C91 C90 1.404(11) . ?
C73 C74 1.404(10) . ?
C73 C72 1.420(10) . ?
C73 C76 1.433(10) . ?
C64 H64 0.9500 . ?
C64 C63 1.380(11) . ?
C88 C87 1.397(12) . ?
C75 H75 0.9500 . ?
C75 C74 1.390(10) . ?
C75 C70 1.385(11) . ?
C67 C62 1.443(10) . ?
C67 C66 1.379(11) . ?
C8 C9 1.393(10) . ?
C8 C13 1.412(11) . ?
C8 C5 1.450(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(10) . ?
C71 C70 1.391(10) . ?
C96 C93 1.489(11) . ?
C31 C32 1.393(12) . ?
C31 C30 1.403(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(11) . ?
C46 C45 1.406(11) . ?
C26 C25 1.410(11) . ?
C26 C27 1.399(11) . ?
C60 C59 1.415(11) . ?
C60 C61 1.381(11) . ?
C72 H72 0.9500 . ?
C9 H9A 0.9500 . ?
C9 C10 1.361(11) . ?
C87 C90 1.472(10) . ?
C87 C86 1.403(12) . ?
C13 C12 1.388(12) . ?
C55 C56 1.509(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.431(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(11) . ?
C47 C42 1.428(12) . ?
C77 H77 0.9500 . ?
C77 C76 1.422(9) . ?
C77 C78 1.376(10) . ?
C52 H52 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.391(12) . ?
C58 C57 1.378(12) . ?
C36 C37 1.414(12) . ?
C36 C41 1.370(12) . ?
C36 C35 1.514(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.395(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.407(11) . ?
C3 C4 1.380(11) . ?
C56 C61 1.379(11) . ?
C56 C57 1.406(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.407(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(12) . ?
C29 C28 1.412(12) . ?
C25 C24 1.396(11) . ?
C25 C28 1.426(11) . ?
C30 H30 0.9500 . ?
C33 C28 1.418(11) . ?
C27 H27 0.9500 . ?
C27 C22 1.393(10) . ?
C62 C59 1.447(11) . ?
C62 C63 1.377(11) . ?
C66 H66 0.9500 . ?
C1 C2 1.521(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(11) . ?
C111 H111 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.395(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.398(12) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(11) . ?
C61 H61 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.389(12) . ?
C7 H7A 0.9500 . ?
C7 C2 1.366(12) . ?
C7 C6 1.392(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.406(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.391(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C63 H63 0.9500 . ?
C49 H49 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C93 C94 1.388(11) . ?
C76 C81 1.399(10) . ?
C70 C69 1.530(10) . ?
C39 C42 1.428(11) . ?
C39 C40 1.429(11) . ?
C78 H78 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C5 1.399(11) . ?
C5 C6 1.430(11) . ?
C22 C21 1.512(11) . ?
C94 H94 0.9500 . ?
C11 C12 1.379(11) . ?
C12 H12 0.9500 . ?
C86 H86 0.9500 . ?
C57 H57 0.9500 . ?
C97 H97 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O25 C108 1.258(13) . ?
N14 C108 1.301(13) . ?
N14 C107 1.443(17) . ?
N14 C106 1.446(17) . ?
C108 H108 0.9500 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
O27 C105 1.246(17) . ?
N12 C104 1.402(16) . ?
N12 C105 1.338(19) . ?
N12 C103 1.46(2) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 H105 0.9500 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C103 H10O 0.9800 . ?
O32 C102 1.20(2) . ?
N10 C102 1.33(3) . ?
N10 C101 1.39(2) . ?
N10 C100 1.459(19) . ?
C102 H102 0.9500 . ?
C101 H10P 0.9800 . ?
C101 H10Q 0.9800 . ?
C101 H10R 0.9800 . ?
C100 H10S 0.9800 . ?
C100 H10T 0.9800 . ?
C100 H10U 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O2 C1 O1 3.4(14) . . . . ?
Mn1 O2 C1 C2 -178.8(6) . . . . ?
Mn1 O3 C14 O4 -1.3(7) 1_655 . . . ?
Mn1 O3 C14 C11 176.4(6) 1_655 . . . ?
Mn1 O4 C14 O3 1.3(7) 1_655 . . . ?
Mn1 O4 C14 C11 -176.4(7) 1_655 . . . ?
Mn1 O5 C21 O6 16.3(12) . . . . ?
Mn1 O5 C21 C22 -166.6(5) . . . . ?
Mn1 O33 C18 N3 -148.2(17) . . . . ?
Mn1 O34 C15 N2 -179.1(10) . . . . ?
Mn2 O8 C34 O7 -19.7(11) . . . . ?
Mn2 O8 C34 C31 160.7(5) . . . . ?
Mn2 O14 C35 O13 -22.0(12) . . . . ?
Mn2 O14 C35 C36 156.9(5) . . . . ?
Mn2 O15 C48 O16 4.5(7) 1_655 . . . ?
Mn2 O15 C48 C45 -177.0(6) 1_655 . . . ?
Mn2 O16 C48 O15 -5.0(7) 1_655 . . . ?
Mn2 O16 C48 C45 176.6(5) 1_655 . . . ?
Mn2 O30 C52 N6 -139.3(7) . . . . ?
Mn2 O31 C49 N5 -167.1(9) . . . . ?
Mn3 O7 C34 O8 -11.8(15) . . . . ?
Mn3 O7 C34 C31 167.8(7) . . . . ?
Mn3 O10 C83 O9 28.5(12) . . . . ?
Mn3 O10 C83 C84 -151.4(6) . . . . ?
Mn3 O12 C96 Mn4 -117.0(10) 1_455 . . 1_455 ?
Mn3 O12 C96 O11 -126.9(9) 1_455 . . . ?
Mn3 O12 C96 C93 53.9(14) 1_455 . . . ?
Mn3 O13 C35 O14 -25.3(12) . . . . ?
Mn3 O13 C35 C36 155.8(5) . . . . ?
Mn3 O15 C48 Mn2 107.8(9) 1_655 . . 1_655 ?
Mn3 O15 C48 O16 112.4(9) 1_655 . . . ?
Mn3 O15 C48 C45 -69.2(12) 1_655 . . . ?
Mn3 O18 C55 O17 34.1(14) . . . . ?
Mn3 O18 C55 C56 -145.7(6) . . . . ?
Mn4 O9 C83 O10 27.0(12) . . . . ?
Mn4 O9 C83 C84 -153.1(5) . . . . ?
Mn4 O11 C96 O12 10.1(7) 1_455 . . . ?
Mn4 O11 C96 C93 -170.7(6) 1_455 . . . ?
Mn4 O12 C96 O11 -9.9(7) 1_455 . . . ?
Mn4 O12 C96 C93 170.9(6) 1_455 . . . ?
Mn4 O17 C55 O18 7.3(13) . . . . ?
Mn4 O17 C55 C56 -172.9(5) . . . . ?
Mn4 O29 C97 N8 173.4(12) . . . . ?
Mn5 O1 C1 O2 33.1(12) 1_556 . . . ?
Mn5 O1 C1 C2 -144.7(6) 1_556 . . . ?
Mn5 O4 C14 Mn1 -116.5(7) 1_656 . . 1_655 ?
Mn5 O4 C14 O3 -115.2(8) 1_656 . . . ?
Mn5 O4 C14 C11 67.1(11) 1_656 . . . ?
Mn5 O6 C21 O5 17.8(14) 1_556 . . . ?
Mn5 O6 C21 C22 -159.3(6) 1_556 . . . ?
Mn5 O20 C68 O19 -10.2(16) . . . . ?
Mn5 O20 C68 C65 170.5(7) . . . . ?
Mn5 O22 C69 O21 -30.8(11) . . . . ?
Mn5 O22 C69 C70 150.7(5) . . . . ?
Mn5 O24 C82 Mn6 113.2(6) 1_455 . . 1_455 ?
Mn5 O24 C82 O23 109.0(8) 1_455 . . . ?
Mn5 O24 C82 C79 -73.8(9) 1_455 . . . ?
Mn6 O19 C68 O20 -13.2(10) . . . . ?
Mn6 O19 C68 C65 166.1(5) . . . . ?
Mn6 O21 C69 O22 12.4(14) . . . . ?
Mn6 O21 C69 C70 -169.1(6) . . . . ?
Mn6 O23 C82 O24 4.3(7) 1_455 . . . ?
Mn6 O23 C82 C79 -172.9(6) 1_455 . . . ?
Mn6 O24 C82 O23 -4.2(7) 1_455 . . . ?
Mn6 O24 C82 C79 173.0(6) 1_455 . . . ?
Mn6 O26 C111 N15 -164.0(7) . . . . ?
O1 C1 C2 C3 -15.8(12) . . . . ?
O1 C1 C2 C7 163.8(10) . . . . ?
O2 C1 C2 C3 166.2(8) . . . . ?
O2 C1 C2 C7 -14.2(13) . . . . ?
O3 C14 C11 C10 -169.3(7) . . . . ?
O3 C14 C11 C12 12.3(12) . . . . ?
O4 C14 C11 C10 8.4(12) . . . . ?
O4 C14 C11 C12 -170.0(8) . . . . ?
O7 C34 C31 C32 -166.4(8) . . . . ?
O7 C34 C31 C30 15.6(11) . . . . ?
O8 C34 C31 C32 13.2(11) . . . . ?
O8 C34 C31 C30 -164.7(8) . . . . ?
O11 C96 C93 C92 -158.2(7) . . . . ?
O11 C96 C93 C94 23.3(11) . . . . ?
O12 C96 C93 C92 21.1(11) . . . . ?
O12 C96 C93 C94 -157.5(7) . . . . ?
O15 C48 C45 C44 -11.3(10) . . . . ?
O15 C48 C45 C46 167.8(7) . . . . ?
O16 C48 C45 C44 167.1(7) . . . . ?
O16 C48 C45 C46 -13.8(10) . . . . ?
O17 C55 C56 C61 -2.7(12) . . . . ?
O17 C55 C56 C57 177.8(8) . . . . ?
O18 C55 C56 C61 177.1(8) . . . . ?
O18 C55 C56 C57 -2.4(12) . . . . ?
N1 C13 C12 C11 -177.6(11) . . . . ?
N4 C26 C25 C24 179.2(8) . . . . ?
N4 C26 C25 C28 -0.6(10) . . . . ?
N4 C26 C27 C22 176.7(9) . . . . ?
N4 C33 C28 C29 178.0(8) . . . . ?
N4 C33 C28 C25 -0.7(10) . . . . ?
N7 C47 C42 C43 179.6(7) . . . . ?
N7 C47 C42 C39 -4.4(8) . . . . ?
N11 C67 C62 C59 1.9(9) . . . . ?
N11 C67 C62 C63 -178.3(8) . . . . ?
N11 C67 C66 C65 179.3(8) . . . . ?
N11 C60 C59 C58 -179.5(8) . . . . ?
N11 C60 C59 C62 -1.0(10) . . . . ?
N11 C60 C61 C56 179.9(8) . . . . ?
N9 C95 C94 C93 178.3(9) . . . . ?
N9 C95 C90 C91 -178.3(7) . . . . ?
N9 C95 C90 C87 3.4(9) . . . . ?
N9 C88 C87 C90 -4.3(9) . . . . ?
N9 C88 C87 C86 176.4(8) . . . . ?
C79 C80 C81 N13 -178.4(7) . . . . ?
C79 C80 C81 C76 0.5(12) . . . . ?
C14 C11 C12 C13 -178.9(9) . . . . ?
C44 C43 C42 C47 0.6(11) . . . . ?
C44 C43 C42 C39 -174.0(8) . . . . ?
C89 C84 C85 C86 1.3(12) . . . . ?
C89 C84 C83 O9 -4.7(11) . . . . ?
C89 C84 C83 O10 175.2(7) . . . . ?
C89 C88 C87 C90 177.7(8) . . . . ?
C89 C88 C87 C86 -1.6(13) . . . . ?
C65 C64 C63 C62 0.7(13) . . . . ?
C34 C31 C32 C33 177.7(8) . . . . ?
C34 C31 C30 C29 -179.4(8) . . . . ?
C84 C89 C88 N9 -175.4(9) . . . . ?
C84 C89 C88 C87 2.3(13) . . . . ?
C84 C85 C86 C87 -0.5(12) . . . . ?
C95 N9 C88 C89 -175.4(9) . . . . ?
C95 N9 C88 C87 6.7(10) . . . . ?
C91 C92 C93 C96 179.2(7) . . . . ?
C91 C92 C93 C94 -2.2(12) . . . . ?
C73 C76 C81 N13 -1.8(9) . . . . ?
C73 C76 C81 C80 179.2(7) . . . . ?
C64 C65 C68 O19 -173.8(7) . . . . ?
C64 C65 C68 O20 5.6(11) . . . . ?
C64 C65 C66 C67 -3.7(11) . . . . ?
C68 C65 C64 C63 178.3(8) . . . . ?
C68 C65 C66 C67 179.3(7) . . . . ?
C88 N9 C95 C94 176.4(9) . . . . ?
C88 N9 C95 C90 -6.4(10) . . . . ?
C88 C89 C84 C85 -2.1(12) . . . . ?
C88 C89 C84 C83 179.7(7) . . . . ?
C88 C87 C90 C95 0.4(9) . . . . ?
C88 C87 C90 C91 -177.6(8) . . . . ?
C88 C87 C86 C85 0.7(12) . . . . ?
C75 C70 C69 O21 21.1(10) . . . . ?
C75 C70 C69 O22 -160.2(7) . . . . ?
C67 N11 C60 C59 2.3(9) . . . . ?
C67 N11 C60 C61 -179.1(9) . . . . ?
C67 C62 C59 C60 -0.5(9) . . . . ?
C67 C62 C59 C58 177.6(9) . . . . ?
C67 C62 C63 C64 -0.3(13) . . . . ?
C8 C9 C10 C11 1.2(12) . . . . ?
C8 C13 C12 C11 -2.9(18) . . . . ?
C8 C5 C6 N1 1.5(13) . . . . ?
C8 C5 C6 C7 177.5(11) . . . . ?
C71 C70 C69 O21 -161.6(7) . . . . ?
C71 C70 C69 O22 17.1(11) . . . . ?
C96 C93 C94 C95 178.7(7) . . . . ?
C74 N13 C81 C80 -176.8(8) . . . . ?
C74 N13 C81 C76 4.2(8) . . . . ?
C74 C73 C72 C71 2.5(12) . . . . ?
C74 C73 C76 C77 -179.8(9) . . . . ?
C74 C73 C76 C81 -1.4(9) . . . . ?
C74 C75 C70 C71 -2.0(12) . . . . ?
C74 C75 C70 C69 175.3(7) . . . . ?
C31 C32 C33 N4 -176.3(8) . . . . ?
C31 C32 C33 C28 4.4(13) . . . . ?
C46 C47 C42 C43 1.8(12) . . . . ?
C46 C47 C42 C39 177.8(7) . . . . ?
C26 N4 C33 C32 -179.1(9) . . . . ?
C26 N4 C33 C28 0.3(10) . . . . ?
C26 C25 C24 C23 3.4(14) . . . . ?
C26 C25 C28 C29 -177.6(10) . . . . ?
C26 C25 C28 C33 0.8(10) . . . . ?
C26 C27 C22 C23 3.9(13) . . . . ?
C26 C27 C22 C21 -175.6(8) . . . . ?
C60 N11 C67 C62 -2.7(9) . . . . ?
C60 N11 C67 C66 -178.3(8) . . . . ?
C72 C73 C74 N13 178.4(7) . . . . ?
C72 C73 C74 C75 -4.5(12) . . . . ?
C72 C73 C76 C77 7.0(16) . . . . ?
C72 C73 C76 C81 -174.5(8) . . . . ?
C72 C71 C70 C75 0.3(13) . . . . ?
C72 C71 C70 C69 -176.9(8) . . . . ?
C9 C8 C13 N1 177.7(9) . . . . ?
C9 C8 C13 C12 2.3(16) . . . . ?
C9 C8 C5 C4 -1.5(19) . . . . ?
C9 C8 C5 C6 -179.8(11) . . . . ?
C9 C10 C11 C14 179.7(7) . . . . ?
C9 C10 C11 C12 -1.9(13) . . . . ?
C13 N1 C6 C7 -178.8(14) . . . . ?
C13 N1 C6 C5 -3.2(14) . . . . ?
C13 C8 C9 C10 -1.4(13) . . . . ?
C13 C8 C5 C4 179.2(11) . . . . ?
C13 C8 C5 C6 0.8(11) . . . . ?
C55 C56 C61 C60 -178.4(8) . . . . ?
C55 C56 C57 C58 179.0(9) . . . . ?
C10 C11 C12 C13 2.7(15) . . . . ?
C32 C31 C30 C29 2.7(14) . . . . ?
C32 C33 C28 C29 -2.5(13) . . . . ?
C32 C33 C28 C25 178.8(8) . . . . ?
C47 N7 C40 C41 173.7(9) . . . . ?
C47 N7 C40 C39 -5.7(9) . . . . ?
C47 C46 C45 C48 -175.9(7) . . . . ?
C47 C46 C45 C44 3.2(11) . . . . ?
C77 C76 C81 N13 177.0(7) . . . . ?
C77 C76 C81 C80 -2.0(12) . . . . ?
C36 C37 C38 C39 0.9(13) . . . . ?
C36 C41 C40 N7 179.5(8) . . . . ?
C36 C41 C40 C39 -1.2(12) . . . . ?
C82 C79 C80 C81 -179.3(7) . . . . ?
C82 C79 C78 C77 -179.5(7) . . . . ?
C43 C44 C45 C48 178.0(7) . . . . ?
C43 C44 C45 C46 -1.0(11) . . . . ?
C3 C4 C5 C8 -176.9(10) . . . . ?
C3 C4 C5 C6 1.3(14) . . . . ?
C80 C79 C82 O23 -8.4(11) . . . . ?
C80 C79 C82 O24 174.4(7) . . . . ?
C80 C79 C78 C77 1.3(12) . . . . ?
C25 C26 C27 C22 -1.1(13) . . . . ?
C25 C24 C23 C22 -0.6(15) . . . . ?
C30 C31 C32 C33 -4.4(13) . . . . ?
C30 C29 C28 C25 178.8(10) . . . . ?
C30 C29 C28 C33 0.6(13) . . . . ?
C33 N4 C26 C25 0.2(10) . . . . ?
C33 N4 C26 C27 -177.8(9) . . . . ?
C27 C26 C25 C24 -2.6(13) . . . . ?
C27 C26 C25 C28 177.6(8) . . . . ?
C27 C22 C21 O5 -14.6(12) . . . . ?
C27 C22 C21 O6 162.7(8) . . . . ?
C62 C67 C66 C65 4.1(11) . . . . ?
C59 C60 C61 C56 -1.7(13) . . . . ?
C59 C58 C57 C56 0.6(14) . . . . ?
C59 C62 C63 C64 179.3(9) . . . . ?
C66 C65 C64 C63 1.3(13) . . . . ?
C66 C65 C68 O19 3.3(11) . . . . ?
C66 C65 C68 O20 -177.3(7) . . . . ?
C66 C67 C62 C59 178.1(7) . . . . ?
C66 C67 C62 C63 -2.2(12) . . . . ?
C37 C36 C41 C40 0.0(12) . . . . ?
C37 C36 C35 O13 2.9(11) . . . . ?
C37 C36 C35 O14 -176.1(7) . . . . ?
C37 C38 C39 C42 176.7(8) . . . . ?
C37 C38 C39 C40 -2.1(12) . . . . ?
C85 C84 C83 O9 177.2(8) . . . . ?
C85 C84 C83 O10 -2.9(11) . . . . ?
C24 C25 C28 C29 2.7(19) . . . . ?
C24 C25 C28 C33 -179.0(10) . . . . ?
C24 C23 C22 C27 -3.2(15) . . . . ?
C24 C23 C22 C21 176.3(9) . . . . ?
C41 C36 C37 C38 0.1(12) . . . . ?
C41 C36 C35 O13 -173.8(7) . . . . ?
C41 C36 C35 O14 7.2(11) . . . . ?
C61 C60 C59 C58 1.8(13) . . . . ?
C61 C60 C59 C62 -179.8(8) . . . . ?
C61 C56 C57 C58 -0.5(14) . . . . ?
C38 C39 C42 C47 -177.7(9) . . . . ?
C38 C39 C42 C43 -2.7(16) . . . . ?
C38 C39 C40 N7 -178.2(7) . . . . ?
C38 C39 C40 C41 2.2(12) . . . . ?
C92 C91 C90 C95 -1.4(12) . . . . ?
C92 C91 C90 C87 176.3(8) . . . . ?
C92 C93 C94 C95 0.1(12) . . . . ?
C23 C22 C21 O5 165.9(8) . . . . ?
C23 C22 C21 O6 -16.8(12) . . . . ?
C54 N6 C52 O30 178.0(8) . . . . ?
C63 C62 C59 C60 179.8(10) . . . . ?
C63 C62 C59 C58 -2.0(18) . . . . ?
C2 C3 C4 C5 -0.9(13) . . . . ?
C2 C7 C6 N1 175.8(12) . . . . ?
C2 C7 C6 C5 1(2) . . . . ?
C53 N6 C52 O30 -2.4(15) . . . . ?
C20 N3 C18 O33 -178.6(17) . . . . ?
C99 N8 C97 O29 178.1(16) . . . . ?
C50 N5 C49 O31 3.6(19) . . . . ?
C51 N5 C49 O31 176.2(14) . . . . ?
C17 N2 C15 O34 178.5(12) . . . . ?
C98 N8 C97 O29 15(2) . . . . ?
C76 C73 C74 N13 4.0(9) . . . . ?
C76 C73 C74 C75 -178.8(7) . . . . ?
C76 C73 C72 C71 175.0(8) . . . . ?
C76 C77 C78 C79 -2.8(12) . . . . ?
C81 N13 C74 C73 -5.1(8) . . . . ?
C81 N13 C74 C75 177.9(8) . . . . ?
C45 C44 C43 C42 -1.0(11) . . . . ?
C45 C46 C47 N7 179.1(8) . . . . ?
C45 C46 C47 C42 -3.7(12) . . . . ?
C70 C75 C74 N13 -179.2(8) . . . . ?
C70 C75 C74 C73 4.2(12) . . . . ?
C70 C71 C72 C73 -0.5(13) . . . . ?
C78 C79 C82 O23 172.3(7) . . . . ?
C78 C79 C82 O24 -4.9(11) . . . . ?
C78 C79 C80 C81 -0.1(12) . . . . ?
C78 C77 C76 C73 -178.5(9) . . . . ?
C78 C77 C76 C81 3.2(12) . . . . ?
C4 C3 C2 C1 -180.0(8) . . . . ?
C4 C3 C2 C7 0.4(15) . . . . ?
C4 C5 C6 N1 -177.2(9) . . . . ?
C4 C5 C6 C7 -1.2(17) . . . . ?
C5 C8 C9 C10 179.4(10) . . . . ?
C5 C8 C13 N1 -2.9(12) . . . . ?
C5 C8 C13 C12 -178.3(11) . . . . ?
C94 C95 C90 C91 -0.7(13) . . . . ?
C94 C95 C90 C87 -179.0(8) . . . . ?
C90 C95 C94 C93 1.3(13) . . . . ?
C90 C91 C92 C93 2.8(12) . . . . ?
C90 C87 C86 C85 -178.3(8) . . . . ?
C83 C84 C85 C86 179.4(7) . . . . ?
C6 N1 C13 C8 3.8(13) . . . . ?
C6 N1 C13 C12 179.0(12) . . . . ?
C6 C7 C2 C3 -0.3(18) . . . . ?
C6 C7 C2 C1 -179.9(11) . . . . ?
C42 C39 C40 N7 2.7(9) . . . . ?
C42 C39 C40 C41 -176.8(7) . . . . ?
C28 C29 C30 C31 -0.8(14) . . . . ?
C28 C25 C24 C23 -176.9(10) . . . . ?
C40 N7 C47 C46 -175.9(8) . . . . ?
C40 N7 C47 C42 6.4(9) . . . . ?
C40 C39 C42 C47 1.1(8) . . . . ?
C40 C39 C42 C43 176.1(8) . . . . ?
C86 C87 C90 C95 179.5(9) . . . . ?
C86 C87 C90 C91 1.5(16) . . . . ?
C35 C36 C37 C38 -176.6(7) . . . . ?
C35 C36 C41 C40 176.7(7) . . . . ?
C57 C58 C59 C60 -1.2(13) . . . . ?
C57 C58 C59 C62 -179.1(9) . . . . ?
C57 C56 C61 C60 1.0(13) . . . . ?
C110 N15 C111 O26 -177.8(10) . . . . ?
C16 N2 C15 O34 -4(2) . . . . ?
C109 N15 C111 O26 -2.4(15) . . . . ?
C19 N3 C18 O33 -15(4) . . . . ?
C107 N14 C108 O25 173.0(11) . . . . ?
C106 N14 C108 O25 1.0(16) . . . . ?
C104 N12 C105 O27 -1(3) . . . . ?
C103 N12 C105 O27 -177.7(17) . . . . ?
C101 N10 C102 O32 -179(2) . . . . ?
C100 N10 C102 O32 0(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.002 0.000 2755 554 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8485(10)
2 0.1515(10)
