#------------------------------------------------------------------------------
#$Date: 2021-10-15 01:17:29 +0300 (Fri, 15 Oct 2021) $
#$Revision: 269954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564933.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_1564933
loop_
_publ_author_name
'Albalad, jorge'
'Peralta, Ricardo'
'Huxley, Michael'
'Tsoukatos, Steven'
'Shi, Zhaolin'
'Zhang, Yue-Biao'
'Evans, Jack D.'
'Sumby, Christopher J.'
'Doonan, Christian J.'
_publ_section_title
;
 Coordination Modulated On-Off Switching of Flexibility in a Metal-organic
 Framework
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04712D
_journal_year                    2021
_chemical_formula_moiety         'C77 H69 Cl Cu Mn3 N13 O12, 0.5(C2 H3 N)'
_chemical_formula_sum            'C78 H70.5 Cl Cu Mn3 N13.5 O12'
_chemical_formula_weight         1652.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.374(3)
_cell_length_b                   32.954(7)
_cell_length_c                   25.956(5)
_cell_measurement_reflns_used    128693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.643
_cell_measurement_theta_min      0.787
_cell_volume                     10545(4)
_computing_cell_refinement       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.782
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            128693
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.643
_diffrn_reflns_theta_min         0.787
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       plate
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         21566
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.1106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3192
_refine_ls_wR_factor_ref         0.3501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12327
_reflns_number_total             21566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04712d2.cif
_cod_data_source_block           test_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C78 H70.50 Cl Cu Mn3 N13.50 O12'
_cod_database_code               1564933
_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   0.906
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C56
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl7) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: H53A(0.25) H53B(0.25) H53C(0.25) H53D(0.25) H53E(0.25) H53F(0.25)
 H56A(0.25) H56B(0.25) H56C(0.25) H56D(0.25) H56E(0.25) H56F(0.25) N60(0.5)
 C61(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB)
5.b Aromatic/amide H refined with riding coordinates:
 C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C42A(H42A), C43A(H43A),
 C45A(H45A), C46A(H46A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26B),
 C42B(H42B), C43B(H43B), C45B(H45B), C46B(H46B), C22C(H22C), C23C(H23C),
 C25C(H25C), C26C(H26C), C22D(H22D), C23D(H23D), C25D(H25D), C26D(H26D)
5.c Disordered Me refined with riding coordinates:
 C53(H53A,H53B,H53C,H53D,H53E,H53F), C56(H56A,H56B,H56C,H56D,H56E,H56F)
5.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C36A(H36A,
 H36B,H36C), C37A(H37A,H37B,H37C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F),
 C36B(H36D,H36E,H36F), C37B(H37D,H37E,H37F), C16C(H16G,H16H,H16I), C17C(H17G,
 H17H,H17I), C16D(H16J,H16K,H16L), C17D(H17J,H17K,H17L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 846 electrons were 
found in a volume of 3921Å³ in 1 void per unit cell. 
This is consistent with the presence of 
9.5[CH3CN] per Asymmetric Unit 
which account for 836 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.28327(6) 0.57592(3) 0.69900(3) 0.0543(2) Uani 1 1 d . . . . .
Mn2 Mn 0.49135(6) 0.50702(3) 0.74547(3) 0.0558(3) Uani 1 1 d . . . . .
Mn3 Mn 0.67968(7) 0.43330(3) 0.79889(3) 0.0552(2) Uani 1 1 d . . . . .
Cu4 Cu 0.96381(12) 0.750000 1.03130(5) 0.0901(4) Uani 1 2 d S T P . .
Cl5 Cl 1.1385(2) 0.750000 1.08165(9) 0.0799(6) Uani 1 2 d S T P . .
Cu6 Cu -0.22062(13) 0.250000 0.63370(9) 0.1275(7) Uani 1 2 d S T P . .
Cl7 Cl -0.2329(6) 0.250000 0.7255(4) 0.261(4) Uani 1 2 d S TU P . .
N51 N 0.8433(9) 0.750000 1.0740(4) 0.105(3) Uani 1 2 d S T P . .
C52 C 0.7735(10) 0.750000 1.1021(6) 0.101(4) Uani 1 2 d S T P . .
C53 C 0.7012(13) 0.750000 1.1418(7) 0.140(5) Uani 1 2 d S T P . .
H53A H 0.626236 0.750000 1.126233 0.168 Uiso 0.5 2 calc R U P . .
H53B H 0.713805 0.725719 1.163295 0.168 Uiso 0.25 1 calc R U P . .
H53C H 0.713805 0.774281 1.163295 0.168 Uiso 0.25 1 calc R U P . .
H53D H 0.742994 0.750000 1.175648 0.168 Uiso 0.5 2 calc R U P . .
H53E H 0.655426 0.774281 1.138587 0.168 Uiso 0.25 1 calc R U P . .
H53F H 0.655426 0.725719 1.138587 0.168 Uiso 0.25 1 calc R U P . .
N54 N -0.3533(11) 0.250000 0.5898(6) 0.143(5) Uani 1 2 d S T P . .
C55 C -0.4375(11) 0.250000 0.5671(6) 0.127(5) Uani 1 2 d DS T P . .
C56 C -0.5347(15) 0.250000 0.5326(9) 0.235(12) Uani 1 2 d DS TU P . .
H56A H -0.598134 0.250000 0.552695 0.281 Uiso 0.5 2 calc R U P . .
H56B H -0.536067 0.274281 0.510713 0.281 Uiso 0.25 1 calc R U P . .
H56C H -0.536067 0.225719 0.510713 0.281 Uiso 0.25 1 calc R U P . .
H56D H -0.515378 0.250000 0.496718 0.281 Uiso 0.5 2 calc R U P . .
H56E H -0.577445 0.225719 0.538701 0.281 Uiso 0.25 1 calc R U P . .
H56F H -0.577445 0.274281 0.538701 0.281 Uiso 0.25 1 calc R U P . .
N60 N -0.0121(9) 0.4293(4) 0.9553(4) 0.079(3) Uani 0.5 1 d . . P . .
C61 C 0.0420(10) 0.4566(4) 0.9486(4) 0.064(3) Uani 0.5 1 d . . P . .
C62 C 0.1060(14) 0.4904(5) 0.9405(6) 0.094(5) Uani 0.5 1 d . . P . .
H62A H 0.090107 0.500207 0.904972 0.142 Uiso 0.5 1 calc R U P . .
H62B H 0.182816 0.482973 0.945958 0.142 Uiso 0.5 1 calc R U P . .
H62C H 0.090167 0.511942 0.964803 0.142 Uiso 0.5 1 calc R U P . .
C1A C 0.2278(4) 0.64776(18) 1.1386(2) 0.0583(13) Uani 1 1 d . . . . .
H1AA H 0.288973 0.653757 1.164627 0.070 Uiso 1 1 calc R U . . .
H1AB H 0.203968 0.673663 1.121978 0.070 Uiso 1 1 calc R U . . .
N11A N 0.2648(4) 0.62054(15) 1.09973(16) 0.0578(11) Uani 1 1 d . . . . .
N12A N 0.3104(4) 0.58430(16) 1.11583(17) 0.0627(12) Uani 1 1 d . . . . .
C13A C 0.3308(5) 0.5646(2) 1.0721(2) 0.0644(15) Uani 1 1 d . . . . .
C14A C 0.2975(5) 0.5889(2) 1.0282(2) 0.0645(15) Uani 1 1 d . . . . .
C15A C 0.2557(5) 0.62394(19) 1.0476(2) 0.0629(14) Uani 1 1 d . . . . .
C16A C 0.3840(6) 0.5244(2) 1.0749(2) 0.0795(19) Uani 1 1 d . . . . .
H16A H 0.443144 0.524024 1.052070 0.119 Uiso 1 1 calc R U . . .
H16B H 0.330797 0.503389 1.063834 0.119 Uiso 1 1 calc R U . . .
H16C H 0.413229 0.519010 1.110505 0.119 Uiso 1 1 calc R U . . .
C17A C 0.2130(7) 0.6614(2) 1.0202(2) 0.087(2) Uani 1 1 d . . . . .
H17A H 0.133883 0.659612 1.014106 0.131 Uiso 1 1 calc R U . . .
H17B H 0.244790 0.663917 0.987070 0.131 Uiso 1 1 calc R U . . .
H17C H 0.232364 0.685277 1.041619 0.131 Uiso 1 1 calc R U . . .
C21A C 0.3029(5) 0.5791(2) 0.9731(2) 0.0670(16) Uani 1 1 d . . . . .
C22A C 0.3895(6) 0.5576(2) 0.9548(2) 0.087(2) Uani 1 1 d . . . . .
H22A H 0.446304 0.547882 0.978528 0.105 Uiso 1 1 calc R U . . .
C23A C 0.3927(6) 0.5505(2) 0.9031(2) 0.087(2) Uani 1 1 d . . . . .
H23A H 0.451153 0.535245 0.891628 0.105 Uiso 1 1 calc R U . . .
C24A C 0.3146(5) 0.56468(18) 0.8677(2) 0.0608(14) Uani 1 1 d . . . . .
C25A C 0.2267(6) 0.5847(2) 0.8846(2) 0.0774(18) Uani 1 1 d . . . . .
H25A H 0.170257 0.593983 0.860296 0.093 Uiso 1 1 calc R U . . .
C26A C 0.2204(5) 0.5911(2) 0.9365(2) 0.0733(17) Uani 1 1 d . . . . .
H26A H 0.158081 0.604124 0.947668 0.088 Uiso 1 1 calc R U . . .
C27A C 0.3245(5) 0.5584(2) 0.8108(2) 0.0649(15) Uani 1 1 d . . . . .
O28A O 0.3894(4) 0.53124(14) 0.79949(15) 0.0736(11) Uani 1 1 d . . . . .
O29A O 0.2721(3) 0.58108(14) 0.77944(15) 0.0700(11) Uani 1 1 d . . . . .
N31A N 0.1408(3) 0.63095(14) 1.16389(16) 0.0540(10) Uani 1 1 d . . . . .
N32A N 0.1634(4) 0.59913(16) 1.19705(18) 0.0633(12) Uani 1 1 d . . . . .
C33A C 0.0672(5) 0.5858(2) 1.2105(2) 0.0655(15) Uani 1 1 d . . . . .
C34A C -0.0156(5) 0.6080(2) 1.1863(2) 0.0664(15) Uani 1 1 d . . . . .
C35A C 0.0329(4) 0.63640(18) 1.1563(2) 0.0579(13) Uani 1 1 d . . . . .
C36A C 0.0645(6) 0.5501(3) 1.2454(3) 0.091(2) Uani 1 1 d . . . . .
H36A H 0.066801 0.525073 1.225101 0.137 Uiso 1 1 calc R U . . .
H36B H -0.002337 0.550651 1.263123 0.137 Uiso 1 1 calc R U . . .
H36C H 0.127345 0.550932 1.271125 0.137 Uiso 1 1 calc R U . . .
C37A C -0.0156(6) 0.6682(2) 1.1210(3) 0.085(2) Uani 1 1 d . . . . .
H37A H 0.015384 0.694671 1.131170 0.128 Uiso 1 1 calc R U . . .
H37B H -0.094287 0.668854 1.123008 0.128 Uiso 1 1 calc R U . . .
H37C H 0.000130 0.662055 1.085445 0.128 Uiso 1 1 calc R U . . .
C41A C -0.1330(5) 0.60314(19) 1.1901(2) 0.0631(14) Uani 1 1 d . . . . .
C42A C -0.2001(5) 0.6359(2) 1.2002(2) 0.0708(16) Uani 1 1 d . . . . .
H42A H -0.169925 0.662295 1.204548 0.085 Uiso 1 1 calc R U . . .
C43A C -0.3106(5) 0.6301(2) 1.2040(3) 0.0728(16) Uani 1 1 d . . . . .
H43A H -0.355749 0.652562 1.210449 0.087 Uiso 1 1 calc R U . . .
C44A C -0.3550(5) 0.5911(2) 1.1982(2) 0.0641(15) Uani 1 1 d . . . . .
C45A C -0.2893(5) 0.5590(2) 1.1886(2) 0.0714(16) Uani 1 1 d . . . . .
H45A H -0.319849 0.532602 1.184207 0.086 Uiso 1 1 calc R U . . .
C46A C -0.1769(5) 0.5644(2) 1.1850(2) 0.0707(16) Uani 1 1 d . . . . .
H46A H -0.131897 0.541808 1.179205 0.085 Uiso 1 1 calc R U . . .
C47A C -0.4722(5) 0.5845(2) 1.2032(2) 0.0632(14) Uani 1 1 d . . . . .
O48A O -0.5087(3) 0.54823(13) 1.20382(14) 0.0617(10) Uani 1 1 d . . . . .
O49A O -0.5363(3) 0.61472(14) 1.20340(17) 0.0727(11) Uani 1 1 d . . . . .
C1B C 0.8022(5) 0.34397(19) 0.3702(2) 0.0605(14) Uani 1 1 d . . . . .
H1BA H 0.823909 0.318744 0.389010 0.073 Uiso 1 1 calc R U . . .
H1BB H 0.742676 0.337172 0.343620 0.073 Uiso 1 1 calc R U . . .
N11B N 0.7627(4) 0.37368(15) 0.40671(17) 0.0617(12) Uani 1 1 d . . . . .
N12B N 0.7124(4) 0.40739(15) 0.38691(16) 0.0600(11) Uani 1 1 d . . . . .
C13B C 0.6816(5) 0.4276(2) 0.4265(2) 0.0659(15) Uani 1 1 d . . . . .
C14B C 0.7140(5) 0.4062(2) 0.4738(2) 0.0698(16) Uani 1 1 d . . . . .
C15B C 0.7658(5) 0.3723(2) 0.4585(2) 0.0700(16) Uani 1 1 d . . . . .
C16B C 0.6228(6) 0.4660(2) 0.4198(2) 0.0747(17) Uani 1 1 d . . . . .
H16D H 0.580033 0.466159 0.386248 0.112 Uiso 1 1 calc R U . . .
H16E H 0.674646 0.488568 0.421300 0.112 Uiso 1 1 calc R U . . .
H16F H 0.574206 0.469148 0.447487 0.112 Uiso 1 1 calc R U . . .
C17B C 0.8203(7) 0.3383(2) 0.4897(2) 0.087(2) Uani 1 1 d . . . . .
H17D H 0.776968 0.313526 0.484659 0.130 Uiso 1 1 calc R U . . .
H17E H 0.826744 0.345668 0.526408 0.130 Uiso 1 1 calc R U . . .
H17F H 0.892764 0.333646 0.478262 0.130 Uiso 1 1 calc R U . . .
C21B C 0.6925(5) 0.4184(2) 0.5267(2) 0.0683(16) Uani 1 1 d . . . . .
C22B C 0.6694(6) 0.3893(2) 0.5627(2) 0.086(2) Uani 1 1 d . . . . .
H22B H 0.663483 0.361670 0.552560 0.103 Uiso 1 1 calc R U . . .
C23B C 0.6547(6) 0.4002(3) 0.6138(2) 0.086(2) Uani 1 1 d . . . . .
H23B H 0.643116 0.379583 0.638235 0.103 Uiso 1 1 calc R U . . .
C24B C 0.6566(5) 0.4393(2) 0.6289(2) 0.0660(15) Uani 1 1 d . . . . .
C25B C 0.6812(6) 0.4696(2) 0.5930(2) 0.0788(18) Uani 1 1 d . . . . .
H25B H 0.684844 0.497260 0.603139 0.095 Uiso 1 1 calc R U . . .
C26B C 0.6999(6) 0.4586(3) 0.5431(2) 0.088(2) Uani 1 1 d . . . . .
H26B H 0.718066 0.479014 0.519449 0.105 Uiso 1 1 calc R U . . .
C27B C 0.6381(5) 0.4510(2) 0.6829(2) 0.0674(16) Uani 1 1 d . . . . .
O28B O 0.5932(4) 0.48418(14) 0.69039(15) 0.0713(11) Uani 1 1 d . . . . .
O29B O 0.6674(4) 0.42574(15) 0.71759(15) 0.0795(13) Uani 1 1 d . . . . .
N31B N 0.8938(4) 0.35953(15) 0.34500(17) 0.0594(11) Uani 1 1 d . . . . .
N32B N 0.8756(3) 0.39115(15) 0.31155(17) 0.0579(11) Uani 1 1 d . . . . .
C33B C 0.9710(5) 0.40189(19) 0.2978(2) 0.0649(15) Uani 1 1 d . . . . .
C34B C 1.0532(4) 0.37758(18) 0.3232(2) 0.0604(14) Uani 1 1 d . . . . .
C35B C 1.0006(5) 0.35084(19) 0.3530(2) 0.0652(15) Uani 1 1 d . . . . .
C36B C 0.9835(5) 0.4353(2) 0.2599(3) 0.0757(18) Uani 1 1 d . . . . .
H36D H 0.918806 0.436500 0.235394 0.114 Uiso 1 1 calc R U . . .
H36E H 1.047475 0.430091 0.241129 0.114 Uiso 1 1 calc R U . . .
H36F H 0.992407 0.461162 0.278389 0.114 Uiso 1 1 calc R U . . .
C37B C 1.0461(6) 0.3183(2) 0.3886(3) 0.084(2) Uani 1 1 d . . . . .
H37D H 1.052488 0.293028 0.369133 0.125 Uiso 1 1 calc R U . . .
H37E H 0.997724 0.313932 0.416093 0.125 Uiso 1 1 calc R U . . .
H37F H 1.117898 0.326462 0.403968 0.125 Uiso 1 1 calc R U . . .
C41B C 1.1717(4) 0.3811(2) 0.3198(2) 0.0642(15) Uani 1 1 d . . . . .
C42B C 1.2227(5) 0.4186(2) 0.3292(2) 0.0740(17) Uani 1 1 d . . . . .
H42B H 1.181118 0.440856 0.339894 0.089 Uiso 1 1 calc R U . . .
C43B C 1.3295(5) 0.4243(2) 0.3236(2) 0.0646(15) Uani 1 1 d . . . . .
H43B H 1.361208 0.450314 0.329601 0.078 Uiso 1 1 calc R U . . .
C44B C 1.3936(5) 0.3916(2) 0.3089(2) 0.0692(16) Uani 1 1 d . . . . .
C45B C 1.3468(5) 0.3540(2) 0.3009(2) 0.0680(15) Uani 1 1 d . . . . .
H45B H 1.389585 0.331630 0.291807 0.082 Uiso 1 1 calc R U . . .
C46B C 1.2363(5) 0.3488(2) 0.3062(2) 0.0674(15) Uani 1 1 d . . . . .
H46B H 1.204612 0.322775 0.300446 0.081 Uiso 1 1 calc R U . . .
C47B C 1.5098(5) 0.3994(2) 0.3008(2) 0.0663(15) Uani 1 1 d . . . . .
O48B O 1.5430(3) 0.43565(13) 0.29995(14) 0.0616(10) Uani 1 1 d . . . . .
O49B O 1.5738(3) 0.36963(14) 0.29665(16) 0.0709(11) Uani 1 1 d . . . . .
C1C C 1.1024(8) 0.750000 0.9393(5) 0.082(3) Uani 1 2 d S T P . .
H1CA H 1.154413 0.750001 0.912343 0.099 Uiso 1 2 calc R U P . .
H1CB H 1.144605 0.749999 0.973477 0.099 Uiso 1 2 calc R U P . .
N11C N 1.0358(4) 0.71338(17) 0.9342(2) 0.0729(14) Uani 1 1 d . . . . .
N12C N 0.9733(5) 0.7062(2) 0.9765(2) 0.0894(17) Uani 1 1 d . . . . .
C13C C 0.9191(6) 0.6735(3) 0.9609(3) 0.090(2) Uani 1 1 d . . . . .
C14C C 0.9453(6) 0.6591(2) 0.9118(3) 0.0809(19) Uani 1 1 d . . . . .
C15C C 1.0150(6) 0.6866(2) 0.8988(3) 0.091(2) Uani 1 1 d . . . . .
C16C C 0.8384(7) 0.6534(3) 0.9945(3) 0.105(3) Uani 1 1 d . . . . .
H16G H 0.877808 0.636084 1.020488 0.157 Uiso 1 1 calc R U . . .
H16H H 0.787002 0.636857 0.972729 0.157 Uiso 1 1 calc R U . . .
H16I H 0.798790 0.674384 1.011940 0.157 Uiso 1 1 calc R U . . .
C17C C 1.0756(6) 0.6869(3) 0.8492(3) 0.092(2) Uani 1 1 d . . . . .
H17G H 1.041006 0.706498 0.824540 0.138 Uiso 1 1 calc R U . . .
H17H H 1.072761 0.659811 0.833616 0.138 Uiso 1 1 calc R U . . .
H17I H 1.151409 0.694726 0.857831 0.138 Uiso 1 1 calc R U . . .
C21C C 0.8953(5) 0.6235(2) 0.8825(3) 0.0764(18) Uani 1 1 d . . . . .
C22C C 0.8330(6) 0.6297(2) 0.8365(3) 0.091(2) Uani 1 1 d . . . . .
H22C H 0.830279 0.655666 0.820633 0.110 Uiso 1 1 calc R U . . .
C23C C 0.7744(6) 0.5975(2) 0.8138(3) 0.0833(19) Uani 1 1 d . . . . .
H23C H 0.727461 0.602079 0.783416 0.100 Uiso 1 1 calc R U . . .
C24C C 0.7830(5) 0.55934(19) 0.8343(2) 0.0620(14) Uani 1 1 d . . . . .
C25C C 0.8489(5) 0.5539(2) 0.8781(3) 0.0810(19) Uani 1 1 d . . . . .
H25C H 0.855581 0.527552 0.892765 0.097 Uiso 1 1 calc R U . . .
C26C C 0.9064(6) 0.5852(2) 0.9018(3) 0.090(2) Uani 1 1 d . . . . .
H26C H 0.954005 0.580128 0.931803 0.108 Uiso 1 1 calc R U . . .
C27C C 0.7146(5) 0.5252(2) 0.8105(2) 0.0661(15) Uani 1 1 d . . . . .
O28C O 0.6236(3) 0.53598(14) 0.78753(16) 0.0716(11) Uani 1 1 d . . . . .
O29C O 0.7484(3) 0.48997(13) 0.81597(16) 0.0676(10) Uani 1 1 d . . . . .
C1D C -0.0605(11) 0.250000 0.5496(5) 0.105(4) Uani 1 2 d S T P . .
H1DA H -0.013213 0.250001 0.520762 0.126 Uiso 1 2 calc R U P . .
H1DB H -0.136870 0.250000 0.534659 0.126 Uiso 1 2 calc R U P . .
N11D N -0.0405(6) 0.28575(19) 0.5800(3) 0.0912(19) Uani 1 1 d . . . . .
N12D N -0.1116(6) 0.2951(2) 0.6160(3) 0.111(2) Uani 1 1 d . . . . .
C13D C -0.0769(7) 0.3286(2) 0.6395(3) 0.093(2) Uani 1 1 d . . . . .
C14D C 0.0218(6) 0.3427(2) 0.6163(3) 0.090(2) Uani 1 1 d . . . . .
C15D C 0.0401(8) 0.3145(2) 0.5813(3) 0.096(2) Uani 1 1 d . . . . .
C16D C -0.1320(7) 0.3484(3) 0.6806(4) 0.120(3) Uani 1 1 d . . . . .
H16J H -0.209363 0.341594 0.676581 0.180 Uiso 1 1 calc R U . . .
H16K H -0.123078 0.377846 0.678253 0.180 Uiso 1 1 calc R U . . .
H16L H -0.100330 0.338857 0.714315 0.180 Uiso 1 1 calc R U . . .
C17D C 0.1302(8) 0.3117(2) 0.5475(3) 0.105(3) Uani 1 1 d . . . . .
H17J H 0.183064 0.291568 0.561615 0.157 Uiso 1 1 calc R U . . .
H17K H 0.165544 0.338183 0.545747 0.157 Uiso 1 1 calc R U . . .
H17L H 0.101533 0.303386 0.512712 0.157 Uiso 1 1 calc R U . . .
C21D C 0.0831(6) 0.3793(2) 0.6329(3) 0.0804(19) Uani 1 1 d . . . . .
C22D C 0.1902(6) 0.3762(2) 0.6527(3) 0.091(2) Uani 1 1 d . . . . .
H22D H 0.224566 0.350430 0.654936 0.109 Uiso 1 1 calc R U . . .
C23D C 0.2461(6) 0.4098(2) 0.6689(3) 0.0824(19) Uani 1 1 d . . . . .
H23D H 0.318807 0.406823 0.683356 0.099 Uiso 1 1 calc R U . . .
C24D C 0.2010(5) 0.44828(19) 0.6652(2) 0.0640(14) Uani 1 1 d . . . . .
C25D C 0.0938(6) 0.4520(2) 0.6443(3) 0.0803(18) Uani 1 1 d . . . . .
H25D H 0.059822 0.477833 0.641752 0.096 Uiso 1 1 calc R U . . .
C26D C 0.0372(6) 0.4175(2) 0.6272(3) 0.088(2) Uani 1 1 d . . . . .
H26D H -0.034537 0.420113 0.611299 0.106 Uiso 1 1 calc R U . . .
C27D C 0.2624(4) 0.4851(2) 0.6833(2) 0.0601(14) Uani 1 1 d . . . . .
O28D O 0.3628(3) 0.47911(14) 0.70028(16) 0.0714(11) Uani 1 1 d . . . . .
O29D O 0.2171(3) 0.51880(13) 0.68118(14) 0.0636(10) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'
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
O29A Mn1 N12B 161.39(18) . 3_666 ?
O29A Mn1 N32B 87.17(17) . 3_666 ?
O29A Mn1 O48B 98.62(16) . 3_766 ?
O29A Mn1 O49B 90.20(16) . 3_766 ?
N12B Mn1 O49B 78.36(16) 3_666 3_766 ?
N32B Mn1 N12B 81.89(16) 3_666 3_666 ?
N32B Mn1 O49B 105.42(17) 3_666 3_766 ?
O48B Mn1 N12B 87.08(16) 3_766 3_666 ?
O48B Mn1 N32B 159.92(17) 3_766 3_666 ?
O48B Mn1 O49B 55.65(15) 3_766 3_766 ?
O29D Mn1 O29A 103.53(17) . . ?
O29D Mn1 N12B 92.42(16) . 3_666 ?
O29D Mn1 N32B 94.94(17) . 3_666 ?
O29D Mn1 O48B 102.28(17) . 3_766 ?
O29D Mn1 O49B 156.03(16) . 3_766 ?
O28A Mn2 O48A 87.14(16) . 3_567 ?
O28A Mn2 O28B 178.56(18) . . ?
O28A Mn2 O48B 86.21(16) . 3_766 ?
O48A Mn2 O48B 173.11(14) 3_567 3_766 ?
O28B Mn2 O48A 94.30(16) . 3_567 ?
O28B Mn2 O48B 92.36(16) . 3_766 ?
O28C Mn2 O28A 88.10(18) . . ?
O28C Mn2 O48A 91.87(16) . 3_567 ?
O28C Mn2 O28B 91.71(18) . . ?
O28C Mn2 O48B 89.69(16) . 3_766 ?
O28D Mn2 O28A 93.93(18) . . ?
O28D Mn2 O48A 90.12(16) . 3_567 ?
O28D Mn2 O28B 86.21(17) . . ?
O28D Mn2 O48B 88.57(16) . 3_766 ?
O28D Mn2 O28C 177.23(17) . . ?
N12A Mn3 C47A 86.23(17) 3_667 3_567 ?
N12A Mn3 O49A 80.38(17) 3_667 3_567 ?
N32A Mn3 N12A 81.77(17) 3_667 3_667 ?
N32A Mn3 C47A 138.1(2) 3_667 3_567 ?
N32A Mn3 O49A 109.29(18) 3_667 3_567 ?
O48A Mn3 N12A 94.19(15) 3_567 3_667 ?
O48A Mn3 N32A 167.13(18) 3_567 3_667 ?
O48A Mn3 C47A 29.01(17) 3_567 3_567 ?
O48A Mn3 O49A 57.88(16) 3_567 3_567 ?
O49A Mn3 C47A 28.88(17) 3_567 3_567 ?
O29B Mn3 N12A 158.5(2) . 3_667 ?
O29B Mn3 N32A 88.77(18) . 3_667 ?
O29B Mn3 C47A 88.10(18) . 3_567 ?
O29B Mn3 O48A 90.80(16) . 3_567 ?
O29B Mn3 O49A 84.66(18) . 3_567 ?
O29C Mn3 N12A 91.96(18) . 3_667 ?
O29C Mn3 N32A 94.74(18) . 3_667 ?
O29C Mn3 C47A 125.76(19) . 3_567 ?
O29C Mn3 O48A 97.63(17) . 3_567 ?
O29C Mn3 O49A 153.24(17) . 3_567 ?
O29C Mn3 O29B 108.10(19) . . ?
N51 Cu4 Cl5 112.7(3) . . ?
N51 Cu4 N12C 119.6(3) . . ?
N51 Cu4 N12C 119.6(3) . 4_575 ?
N12C Cu4 Cl5 105.88(18) 4_575 . ?
N12C Cu4 Cl5 105.88(18) . . ?
N12C Cu4 N12C 90.3(4) 4_575 . ?
N54 Cu6 Cl7 117.8(5) . . ?
N54 Cu6 N12D 114.0(4) . 4_565 ?
N54 Cu6 N12D 114.0(4) . . ?
N12D Cu6 Cl7 108.4(3) . . ?
N12D Cu6 Cl7 108.4(3) 4_565 . ?
N12D Cu6 N12D 90.9(5) 4_565 . ?
C52 N51 Cu4 176.6(11) . . ?
N51 C52 C53 171.9(16) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H53D C53 H53E 109.5 . . ?
H53D C53 H53F 109.5 . . ?
H53E C53 H53F 109.5 . . ?
C55 N54 Cu6 174.3(16) . . ?
N54 C55 C56 172(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
N60 C61 C62 178.7(14) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H1AA C1A H1AB 107.9 . . ?
N11A C1A H1AA 109.2 . . ?
N11A C1A H1AB 109.2 . . ?
N31A C1A H1AA 109.2 . . ?
N31A C1A H1AB 109.2 . . ?
N31A C1A N11A 112.1(5) . . ?
N12A N11A C1A 118.2(4) . . ?
C15A N11A C1A 129.8(5) . . ?
C15A N11A N12A 111.9(5) . . ?
N11A N12A Mn3 120.3(3) . 3_667 ?
C13A N12A Mn3 134.0(4) . 3_667 ?
C13A N12A N11A 105.4(4) . . ?
N12A C13A C14A 109.9(5) . . ?
N12A C13A C16A 120.4(5) . . ?
C14A C13A C16A 129.7(5) . . ?
C13A C14A C21A 128.4(6) . . ?
C15A C14A C13A 105.7(5) . . ?
C15A C14A C21A 125.9(5) . . ?
N11A C15A C14A 107.1(5) . . ?
N11A C15A C17A 122.5(5) . . ?
C14A C15A C17A 130.2(5) . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C22A C21A C14A 122.6(5) . . ?
C26A C21A C14A 120.7(5) . . ?
C26A C21A C22A 116.7(5) . . ?
C21A C22A H22A 119.8 . . ?
C23A C22A C21A 120.5(6) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 119.1 . . ?
C24A C23A C22A 121.8(6) . . ?
C24A C23A H23A 119.1 . . ?
C23A C24A C25A 119.1(5) . . ?
C23A C24A C27A 120.3(5) . . ?
C25A C24A C27A 120.7(5) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 119.9(6) . . ?
C26A C25A H25A 120.0 . . ?
C21A C26A H26A 119.1 . . ?
C25A C26A C21A 121.8(6) . . ?
C25A C26A H26A 119.1 . . ?
O28A C27A C24A 115.8(5) . . ?
O29A C27A C24A 118.6(5) . . ?
O29A C27A O28A 125.6(5) . . ?
C27A O28A Mn2 148.5(4) . . ?
C27A O29A Mn1 121.6(4) . . ?
N32A N31A C1A 117.8(4) . . ?
C35A N31A C1A 131.5(5) . . ?
C35A N31A N32A 109.9(4) . . ?
N31A N32A Mn3 122.1(3) . 3_667 ?
C33A N32A Mn3 128.6(4) . 3_667 ?
C33A N32A N31A 106.0(5) . . ?
N32A C33A C34A 110.5(5) . . ?
N32A C33A C36A 118.9(5) . . ?
C34A C33A C36A 130.5(6) . . ?
C33A C34A C35A 106.0(5) . . ?
C33A C34A C41A 127.9(6) . . ?
C35A C34A C41A 126.1(6) . . ?
N31A C35A C34A 107.5(5) . . ?
N31A C35A C37A 121.9(5) . . ?
C34A C35A C37A 130.6(5) . . ?
C33A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
C33A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37B 109.5 . . ?
C35A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C42A C41A C34A 122.2(6) . . ?
C46A C41A C34A 118.3(5) . . ?
C46A C41A C42A 119.5(5) . . ?
C41A C42A H42A 119.7 . . ?
C43A C42A C41A 120.7(6) . . ?
C43A C42A H42A 119.7 . . ?
C42A C43A H43A 120.2 . . ?
C42A C43A C44A 119.7(6) . . ?
C44A C43A H43A 120.2 . . ?
C43A C44A C47A 120.1(6) . . ?
C45A C44A C43A 119.7(6) . . ?
C45A C44A C47A 120.1(6) . . ?
C44A C45A H45A 119.5 . . ?
C44A C45A C46A 121.0(6) . . ?
C46A C45A H45A 119.5 . . ?
C41A C46A C45A 119.4(6) . . ?
C41A C46A H46A 120.3 . . ?
C45A C46A H46A 120.3 . . ?
C44A C47A Mn3 172.4(4) . 3_567 ?
O48A C47A Mn3 56.4(3) . 3_567 ?
O48A C47A C44A 119.1(5) . . ?
O49A C47A Mn3 64.3(3) . 3_567 ?
O49A C47A C44A 120.1(6) . . ?
O49A C47A O48A 120.7(6) . . ?
Mn3 O48A Mn2 106.65(16) 3_567 3_567 ?
C47A O48A Mn2 138.6(3) . 3_567 ?
C47A O48A Mn3 94.6(4) . 3_567 ?
C47A O49A Mn3 86.8(4) . 3_567 ?
H1BA C1B H1BB 107.9 . . ?
N11B C1B H1BA 109.3 . . ?
N11B C1B H1BB 109.3 . . ?
N31B C1B H1BA 109.3 . . ?
N31B C1B H1BB 109.3 . . ?
N31B C1B N11B 111.7(5) . . ?
N12B N11B C1B 117.9(4) . . ?
C15B N11B C1B 129.8(5) . . ?
C15B N11B N12B 112.3(5) . . ?
N11B N12B Mn1 121.1(3) . 3_666 ?
C13B N12B Mn1 132.2(4) . 3_666 ?
C13B N12B N11B 106.0(4) . . ?
N12B C13B C14B 110.0(6) . . ?
N12B C13B C16B 121.5(5) . . ?
C14B C13B C16B 128.5(5) . . ?
C13B C14B C21B 126.8(6) . . ?
C15B C14B C13B 104.8(5) . . ?
C15B C14B C21B 128.4(6) . . ?
N11B C15B C14B 107.0(5) . . ?
N11B C15B C17B 122.3(5) . . ?
C14B C15B C17B 130.7(5) . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C22B C21B C14B 120.2(6) . . ?
C22B C21B C26B 117.7(6) . . ?
C26B C21B C14B 122.0(6) . . ?
C21B C22B H22B 119.6 . . ?
C21B C22B C23B 120.8(7) . . ?
C23B C22B H22B 119.6 . . ?
C22B C23B H23B 119.3 . . ?
C24B C23B C22B 121.4(7) . . ?
C24B C23B H23B 119.3 . . ?
C23B C24B C25B 118.7(6) . . ?
C23B C24B C27B 121.4(6) . . ?
C25B C24B C27B 119.8(6) . . ?
C24B C25B H25B 120.1 . . ?
C26B C25B C24B 119.7(7) . . ?
C26B C25B H25B 120.1 . . ?
C21B C26B H26B 119.3 . . ?
C25B C26B C21B 121.5(7) . . ?
C25B C26B H26B 119.3 . . ?
O28B C27B C24B 118.6(6) . . ?
O28B C27B O29B 124.9(6) . . ?
O29B C27B C24B 116.5(6) . . ?
C27B O28B Mn2 135.4(4) . . ?
C27B O29B Mn3 129.0(4) . . ?
N32B N31B C1B 117.7(4) . . ?
C35B N31B C1B 130.4(5) . . ?
C35B N31B N32B 111.5(4) . . ?
N31B N32B Mn1 122.9(3) . 3_666 ?
C33B N32B Mn1 129.6(4) . 3_666 ?
C33B N32B N31B 106.1(4) . . ?
N32B C33B C34B 110.4(5) . . ?
N32B C33B C36B 121.7(6) . . ?
C34B C33B C36B 127.9(5) . . ?
C33B C34B C41B 127.2(5) . . ?
C35B C34B C33B 105.7(5) . . ?
C35B C34B C41B 127.1(5) . . ?
N31B C35B C34B 106.3(5) . . ?
N31B C35B C37B 124.0(6) . . ?
C34B C35B C37B 129.7(6) . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35B C37B H37D 109.5 . . ?
C35B C37B H37E 109.5 . . ?
C35B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C42B C41B C34B 119.6(6) . . ?
C46B C41B C34B 123.2(6) . . ?
C46B C41B C42B 117.2(5) . . ?
C41B C42B H42B 118.9 . . ?
C43B C42B C41B 122.2(6) . . ?
C43B C42B H42B 118.9 . . ?
C42B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0(6) . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B C47B 118.5(6) . . ?
C45B C44B C43B 119.3(6) . . ?
C45B C44B C47B 122.1(6) . . ?
C44B C45B H45B 120.0 . . ?
C44B C45B C46B 119.9(6) . . ?
C46B C45B H45B 120.0 . . ?
C41B C46B C45B 121.2(6) . . ?
C41B C46B H46B 119.4 . . ?
C45B C46B H46B 119.4 . . ?
O48B C47B C44B 118.9(6) . . ?
O48B C47B O49B 121.4(5) . . ?
O49B C47B C44B 119.6(6) . . ?
Mn1 O48B Mn2 107.17(17) 3_766 3_766 ?
C47B O48B Mn1 99.0(4) . 3_766 ?
C47B O48B Mn2 139.2(4) . 3_766 ?
C47B O49B Mn1 83.5(4) . 3_766 ?
H1CA C1C H1CB 108.0 . . ?
N11C C1C H1CA 109.4 . . ?
N11C C1C H1CA 109.4 4_575 . ?
N11C C1C H1CB 109.4 . . ?
N11C C1C H1CB 109.4 4_575 . ?
N11C C1C N11C 111.3(7) . 4_575 ?
N12C N11C C1C 114.1(7) . . ?
C15C N11C C1C 135.3(8) . . ?
C15C N11C N12C 110.5(6) . . ?
N11C N12C Cu4 119.4(5) . . ?
C13C N12C Cu4 137.5(6) . . ?
C13C N12C N11C 101.3(6) . . ?
N12C C13C C14C 113.6(7) . . ?
N12C C13C C16C 121.2(7) . . ?
C14C C13C C16C 125.1(7) . . ?
C13C C14C C21C 126.8(7) . . ?
C15C C14C C13C 101.8(7) . . ?
C15C C14C C21C 131.2(8) . . ?
N11C C15C C14C 112.8(8) . . ?
N11C C15C C17C 120.6(7) . . ?
C14C C15C C17C 126.5(8) . . ?
C13C C16C H16G 109.5 . . ?
C13C C16C H16H 109.5 . . ?
C13C C16C H16I 109.5 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C15C C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
H17G C17C H17H 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C22C C21C C14C 119.9(6) . . ?
C26C C21C C14C 120.9(6) . . ?
C26C C21C C22C 119.2(6) . . ?
C21C C22C H22C 120.4 . . ?
C21C C22C C23C 119.2(7) . . ?
C23C C22C H22C 120.4 . . ?
C22C C23C H23C 119.4 . . ?
C24C C23C C22C 121.1(7) . . ?
C24C C23C H23C 119.4 . . ?
C23C C24C C27C 120.4(5) . . ?
C25C C24C C23C 118.0(6) . . ?
C25C C24C C27C 121.5(6) . . ?
C24C C25C H25C 118.9 . . ?
C24C C25C C26C 122.2(7) . . ?
C26C C25C H25C 118.9 . . ?
C21C C26C C25C 120.0(6) . . ?
C21C C26C H26C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
O28C C27C C24C 115.1(6) . . ?
O29C C27C C24C 118.8(5) . . ?
O29C C27C O28C 126.1(6) . . ?
C27C O28C Mn2 136.6(4) . . ?
C27C O29C Mn3 133.5(4) . . ?
H1DA C1D H1DB 108.0 . . ?
N11D C1D H1DA 109.4 . . ?
N11D C1D H1DA 109.4 4_565 . ?
N11D C1D H1DB 109.4 4_565 . ?
N11D C1D H1DB 109.4 . . ?
N11D C1D N11D 111.2(9) . 4_565 ?
N12D N11D C1D 118.0(9) . . ?
N12D N11D C15D 109.6(7) . . ?
C15D N11D C1D 132.4(10) . . ?
N11D N12D Cu6 117.1(5) . . ?
C13D N12D Cu6 133.5(8) . . ?
C13D N12D N11D 107.5(8) . . ?
N12D C13D C14D 108.8(8) . . ?
N12D C13D C16D 123.7(9) . . ?
C16D C13D C14D 127.4(7) . . ?
C15D C14D C13D 104.7(7) . . ?
C15D C14D C21D 131.2(9) . . ?
C21D C14D C13D 124.1(8) . . ?
N11D C15D C17D 121.6(8) . . ?
C14D C15D N11D 109.4(9) . . ?
C14D C15D C17D 129.0(8) . . ?
C13D C16D H16J 109.5 . . ?
C13D C16D H16K 109.5 . . ?
C13D C16D H16L 109.5 . . ?
H16J C16D H16K 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
C15D C17D H17J 109.5 . . ?
C15D C17D H17K 109.5 . . ?
C15D C17D H17L 109.5 . . ?
H17J C17D H17K 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C22D C21D C14D 120.1(7) . . ?
C26D C21D C14D 121.3(6) . . ?
C26D C21D C22D 118.6(7) . . ?
C21D C22D H22D 119.9 . . ?
C23D C22D C21D 120.2(7) . . ?
C23D C22D H22D 119.9 . . ?
C22D C23D H23D 118.8 . . ?
C22D C23D C24D 122.4(6) . . ?
C24D C23D H23D 118.8 . . ?
C23D C24D C25D 118.0(6) . . ?
C23D C24D C27D 122.3(5) . . ?
C25D C24D C27D 119.7(6) . . ?
C24D C25D H25D 120.3 . . ?
C26D C25D C24D 119.3(7) . . ?
C26D C25D H25D 120.3 . . ?
C21D C26D C25D 121.3(6) . . ?
C21D C26D H26D 119.4 . . ?
C25D C26D H26D 119.4 . . ?
O28D C27D C24D 115.6(6) . . ?
O29D C27D C24D 120.0(5) . . ?
O29D C27D O28D 124.5(6) . . ?
C27D O28D Mn2 141.2(4) . . ?
C27D O29D Mn1 128.9(4) . . ?
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 O29A 2.111(4) . ?
Mn1 N12B 2.302(4) 3_666 ?
Mn1 N32B 2.242(4) 3_666 ?
Mn1 O48B 2.181(4) 3_766 ?
Mn1 O49B 2.515(4) 3_766 ?
Mn1 O29D 2.089(4) . ?
Mn2 O28A 2.121(4) . ?
Mn2 O48A 2.246(4) 3_567 ?
Mn2 O28B 2.123(4) . ?
Mn2 O48B 2.248(4) 3_766 ?
Mn2 O28C 2.115(4) . ?
Mn2 O28D 2.106(4) . ?
Mn3 N12A 2.281(5) 3_667 ?
Mn3 N32A 2.211(5) 3_667 ?
Mn3 C47A 2.630(6) 3_567 ?
Mn3 O48A 2.197(4) 3_567 ?
Mn3 O49A 2.374(4) 3_567 ?
Mn3 O29B 2.117(4) . ?
Mn3 O29C 2.084(4) . ?
Cu4 Cl5 2.428(3) . ?
Cu4 N51 1.933(13) . ?
Cu4 N12C 2.037(7) 4_575 ?
Cu4 N12C 2.037(7) . ?
Cu6 Cl7 2.400(11) . ?
Cu6 N54 1.917(12) . ?
Cu6 N12D 2.085(8) . ?
Cu6 N12D 2.085(8) 4_565 ?
N51 C52 1.178(14) . ?
C52 C53 1.421(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53D 0.9800 . ?
C53 H53E 0.9800 . ?
C53 H53F 0.9800 . ?
N54 C55 1.152(15) . ?
C55 C56 1.437(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
N60 C61 1.144(16) . ?
C61 C62 1.39(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A N11A 1.453(7) . ?
C1A N31A 1.420(7) . ?
N11A N12A 1.371(7) . ?
N11A C15A 1.353(7) . ?
N12A C13A 1.350(7) . ?
C13A C14A 1.425(8) . ?
C13A C16A 1.478(9) . ?
C14A C15A 1.379(8) . ?
C14A C21A 1.472(8) . ?
C15A C17A 1.499(9) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C21A C22A 1.401(9) . ?
C21A C26A 1.391(8) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.366(9) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.358(9) . ?
C24A C25A 1.375(9) . ?
C24A C27A 1.506(8) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.372(8) . ?
C26A H26A 0.9500 . ?
C27A O28A 1.255(7) . ?
C27A O29A 1.245(7) . ?
N31A N32A 1.370(6) . ?
N31A C35A 1.344(7) . ?
N32A C33A 1.343(7) . ?
C33A C34A 1.368(8) . ?
C33A C36A 1.488(9) . ?
C34A C35A 1.385(8) . ?
C34A C41A 1.473(8) . ?
C35A C37A 1.485(8) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C41A C42A 1.400(9) . ?
C41A C46A 1.389(9) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.392(9) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.401(9) . ?
C44A C45A 1.371(9) . ?
C44A C47A 1.483(8) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.413(9) . ?
C46A H46A 0.9500 . ?
C47A O48A 1.279(7) . ?
C47A O49A 1.272(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B N11B 1.475(7) . ?
C1B N31B 1.449(7) . ?
N11B N12B 1.353(6) . ?
N11B C15B 1.342(7) . ?
N12B C13B 1.308(7) . ?
C13B C14B 1.442(8) . ?
C13B C16B 1.464(9) . ?
C14B C15B 1.363(9) . ?
C14B C21B 1.477(8) . ?
C15B C17B 1.508(8) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C22B 1.384(10) . ?
C21B C26B 1.392(10) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.401(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.346(10) . ?
C24B C25B 1.416(9) . ?
C24B C27B 1.489(8) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.383(9) . ?
C26B H26B 0.9500 . ?
C27B O28B 1.250(8) . ?
C27B O29B 1.256(7) . ?
N31B N32B 1.363(6) . ?
N31B C35B 1.352(7) . ?
N32B C33B 1.311(7) . ?
C33B C34B 1.412(8) . ?
C33B C36B 1.492(8) . ?
C34B C35B 1.373(8) . ?
C34B C41B 1.481(8) . ?
C35B C37B 1.494(9) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C41B C42B 1.400(9) . ?
C41B C46B 1.395(9) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.354(8) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.409(9) . ?
C44B C45B 1.376(9) . ?
C44B C47B 1.493(8) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.396(8) . ?
C46B H46B 0.9500 . ?
C47B O48B 1.264(8) . ?
C47B O49B 1.272(8) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C N11C 1.462(7) . ?
C1C N11C 1.462(7) 4_575 ?
N11C N12C 1.417(8) . ?
N11C C15C 1.283(9) . ?
N12C C13C 1.314(9) . ?
C13C C14C 1.423(10) . ?
C13C C16C 1.532(11) . ?
C14C C15C 1.315(10) . ?
C14C C21C 1.502(9) . ?
C15C C17C 1.546(11) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C21C C22C 1.378(9) . ?
C21C C26C 1.361(10) . ?
C22C H22C 0.9500 . ?
C22C C23C 1.388(10) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.366(9) . ?
C24C C25C 1.352(8) . ?
C24C C27C 1.508(9) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.368(9) . ?
C26C H26C 0.9500 . ?
C27C O28C 1.279(7) . ?
C27C O29C 1.237(8) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D N11D 1.428(9) . ?
C1D N11D 1.428(9) 4_565 ?
N11D N12D 1.372(10) . ?
N11D C15D 1.374(11) . ?
N12D C13D 1.316(10) . ?
C13D C14D 1.480(12) . ?
C13D C16D 1.467(12) . ?
C14D C15D 1.331(11) . ?
C14D C21D 1.471(10) . ?
C15D C17D 1.480(12) . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C21D C22D 1.384(10) . ?
C21D C26D 1.382(10) . ?
C22D H22D 0.9500 . ?
C22D C23D 1.351(10) . ?
C23D H23D 0.9500 . ?
C23D C24D 1.386(9) . ?
C24D C25D 1.396(9) . ?
C24D C27D 1.486(8) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.388(10) . ?
C26D H26D 0.9500 . ?
C27D O28D 1.297(7) . ?
C27D O29D 1.243(7) . ?
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 N12B C13B C14B -169.3(4) 3_666 . . . ?
Mn1 N12B C13B C16B 10.9(9) 3_666 . . . ?
Mn1 N32B C33B C34B 165.0(4) 3_666 . . . ?
Mn1 N32B C33B C36B -15.5(9) 3_666 . . . ?
Mn3 N12A C13A C14A 172.6(4) 3_667 . . . ?
Mn3 N12A C13A C16A -9.2(9) 3_667 . . . ?
Mn3 N32A C33A C34A -158.7(4) 3_667 . . . ?
Mn3 N32A C33A C36A 18.6(9) 3_667 . . . ?
Mn3 C47A O48A Mn2 -121.7(5) 3_567 . . 3_567 ?
Cu4 N12C C13C C14C 165.0(5) . . . . ?
Cu4 N12C C13C C16C -16.6(12) . . . . ?
Cu6 N12D C13D C14D 164.6(5) . . . . ?
Cu6 N12D C13D C16D -17.2(12) . . . . ?
C1A N11A N12A Mn3 2.6(6) . . . 3_667 ?
C1A N11A N12A C13A 176.5(5) . . . . ?
C1A N11A C15A C14A -176.1(6) . . . . ?
C1A N11A C15A C17A 7.1(10) . . . . ?
C1A N31A N32A Mn3 -11.5(6) . . . 3_667 ?
C1A N31A N32A C33A -172.5(5) . . . . ?
C1A N31A C35A C34A 171.0(6) . . . . ?
C1A N31A C35A C37A -8.8(9) . . . . ?
N11A C1A N31A N32A 70.7(6) . . . . ?
N11A C1A N31A C35A -98.3(7) . . . . ?
N11A N12A C13A C14A 0.0(7) . . . . ?
N11A N12A C13A C16A 178.1(6) . . . . ?
N12A N11A C15A C14A -0.4(7) . . . . ?
N12A N11A C15A C17A -177.2(6) . . . . ?
N12A C13A C14A C15A -0.2(7) . . . . ?
N12A C13A C14A C21A -179.0(6) . . . . ?
C13A C14A C15A N11A 0.4(7) . . . . ?
C13A C14A C15A C17A 176.8(7) . . . . ?
C13A C14A C21A C22A -37.3(11) . . . . ?
C13A C14A C21A C26A 142.5(7) . . . . ?
C14A C21A C22A C23A -177.8(7) . . . . ?
C14A C21A C26A C25A 175.9(7) . . . . ?
C15A N11A N12A Mn3 -173.6(4) . . . 3_667 ?
C15A N11A N12A C13A 0.3(6) . . . . ?
C15A C14A C21A C22A 144.2(8) . . . . ?
C15A C14A C21A C26A -36.0(11) . . . . ?
C16A C13A C14A C15A -178.1(7) . . . . ?
C16A C13A C14A C21A 3.1(12) . . . . ?
C21A C14A C15A N11A 179.2(6) . . . . ?
C21A C14A C15A C17A -4.4(12) . . . . ?
C21A C22A C23A C24A 1.6(13) . . . . ?
C22A C21A C26A C25A -4.3(11) . . . . ?
C22A C23A C24A C25A -3.9(12) . . . . ?
C22A C23A C24A C27A 176.2(7) . . . . ?
C23A C24A C25A C26A 2.0(11) . . . . ?
C23A C24A C27A O28A 18.4(9) . . . . ?
C23A C24A C27A O29A -159.0(7) . . . . ?
C24A C25A C26A C21A 2.2(11) . . . . ?
C24A C27A O28A Mn2 -156.5(6) . . . . ?
C24A C27A O29A Mn1 178.4(4) . . . . ?
C25A C24A C27A O28A -161.5(6) . . . . ?
C25A C24A C27A O29A 21.1(9) . . . . ?
C26A C21A C22A C23A 2.4(12) . . . . ?
C27A C24A C25A C26A -178.1(6) . . . . ?
O28A C27A O29A Mn1 1.2(9) . . . . ?
O29A C27A O28A Mn2 20.7(13) . . . . ?
N31A C1A N11A N12A -64.7(6) . . . . ?
N31A C1A N11A C15A 110.8(7) . . . . ?
N31A N32A C33A C34A 0.7(7) . . . . ?
N31A N32A C33A C36A 178.1(6) . . . . ?
N32A N31A C35A C34A 1.4(6) . . . . ?
N32A N31A C35A C37A -178.4(6) . . . . ?
N32A C33A C34A C35A 0.1(7) . . . . ?
N32A C33A C34A C41A 179.5(6) . . . . ?
C33A C34A C35A N31A -0.9(7) . . . . ?
C33A C34A C35A C37A 178.9(7) . . . . ?
C33A C34A C41A C42A 130.3(7) . . . . ?
C33A C34A C41A C46A -47.7(9) . . . . ?
C34A C41A C42A C43A -179.5(6) . . . . ?
C34A C41A C46A C45A 180.0(6) . . . . ?
C35A N31A N32A Mn3 159.8(4) . . . 3_667 ?
C35A N31A N32A C33A -1.3(6) . . . . ?
C35A C34A C41A C42A -50.4(9) . . . . ?
C35A C34A C41A C46A 131.7(7) . . . . ?
C36A C33A C34A C35A -176.8(7) . . . . ?
C36A C33A C34A C41A 2.6(12) . . . . ?
C41A C34A C35A N31A 179.7(6) . . . . ?
C41A C34A C35A C37A -0.6(11) . . . . ?
C41A C42A C43A C44A 0.8(10) . . . . ?
C42A C41A C46A C45A 2.0(9) . . . . ?
C42A C43A C44A C45A -0.4(9) . . . . ?
C42A C43A C44A C47A 178.8(6) . . . . ?
C43A C44A C45A C46A 0.8(9) . . . . ?
C43A C44A C47A O48A -171.9(5) . . . . ?
C43A C44A C47A O49A 12.6(8) . . . . ?
C44A C45A C46A C41A -1.6(10) . . . . ?
C44A C47A O48A Mn2 65.4(7) . . . 3_567 ?
C44A C47A O48A Mn3 -172.8(4) . . . 3_567 ?
C44A C47A O49A Mn3 173.0(5) . . . 3_567 ?
C45A C44A C47A O48A 7.3(8) . . . . ?
C45A C44A C47A O49A -168.2(6) . . . . ?
C46A C41A C42A C43A -1.5(9) . . . . ?
C47A C44A C45A C46A -178.4(6) . . . . ?
O48A C47A O49A Mn3 -2.4(5) . . . 3_567 ?
O49A C47A O48A Mn2 -119.1(5) . . . 3_567 ?
O49A C47A O48A Mn3 2.7(6) . . . 3_567 ?
C1B N11B N12B Mn1 -11.5(6) . . . 3_666 ?
C1B N11B N12B C13B 177.4(5) . . . . ?
C1B N11B C15B C14B -177.0(6) . . . . ?
C1B N11B C15B C17B 3.8(11) . . . . ?
C1B N31B N32B Mn1 7.1(6) . . . 3_666 ?
C1B N31B N32B C33B 174.4(5) . . . . ?
C1B N31B C35B C34B -172.9(6) . . . . ?
C1B N31B C35B C37B 6.5(10) . . . . ?
N11B C1B N31B N32B -67.5(6) . . . . ?
N11B C1B N31B C35B 104.3(7) . . . . ?
N11B N12B C13B C14B 0.4(7) . . . . ?
N11B N12B C13B C16B -179.4(6) . . . . ?
N12B N11B C15B C14B 0.9(8) . . . . ?
N12B N11B C15B C17B -178.3(6) . . . . ?
N12B C13B C14B C15B 0.1(8) . . . . ?
N12B C13B C14B C21B -178.5(6) . . . . ?
C13B C14B C15B N11B -0.6(8) . . . . ?
C13B C14B C15B C17B 178.5(8) . . . . ?
C13B C14B C21B C22B 142.9(7) . . . . ?
C13B C14B C21B C26B -40.3(11) . . . . ?
C14B C21B C22B C23B 176.5(7) . . . . ?
C14B C21B C26B C25B -179.0(7) . . . . ?
C15B N11B N12B Mn1 170.3(4) . . . 3_666 ?
C15B N11B N12B C13B -0.8(7) . . . . ?
C15B C14B C21B C22B -35.3(11) . . . . ?
C15B C14B C21B C26B 141.4(8) . . . . ?
C16B C13B C14B C15B 179.9(7) . . . . ?
C16B C13B C14B C21B 1.3(12) . . . . ?
C21B C14B C15B N11B 178.0(7) . . . . ?
C21B C14B C15B C17B -2.9(13) . . . . ?
C21B C22B C23B C24B 3.7(12) . . . . ?
C22B C21B C26B C25B -2.1(11) . . . . ?
C22B C23B C24B C25B -4.2(11) . . . . ?
C22B C23B C24B C27B 178.4(6) . . . . ?
C23B C24B C25B C26B 1.6(10) . . . . ?
C23B C24B C27B O28B -148.2(7) . . . . ?
C23B C24B C27B O29B 30.4(9) . . . . ?
C24B C25B C26B C21B 1.6(11) . . . . ?
C24B C27B O28B Mn2 149.7(5) . . . . ?
C24B C27B O29B Mn3 169.3(4) . . . . ?
C25B C24B C27B O28B 34.4(9) . . . . ?
C25B C24B C27B O29B -147.0(6) . . . . ?
C26B C21B C22B C23B -0.4(11) . . . . ?
C27B C24B C25B C26B 179.1(6) . . . . ?
O28B C27B O29B Mn3 -12.3(10) . . . . ?
O29B C27B O28B Mn2 -28.7(10) . . . . ?
N31B C1B N11B N12B 69.9(6) . . . . ?
N31B C1B N11B C15B -112.3(7) . . . . ?
N31B N32B C33B C34B -1.1(7) . . . . ?
N31B N32B C33B C36B 178.4(6) . . . . ?
N32B N31B C35B C34B -0.7(7) . . . . ?
N32B N31B C35B C37B 178.7(6) . . . . ?
N32B C33B C34B C35B 0.7(7) . . . . ?
N32B C33B C34B C41B -177.3(6) . . . . ?
C33B C34B C35B N31B 0.0(7) . . . . ?
C33B C34B C35B C37B -179.3(7) . . . . ?
C33B C34B C41B C42B 52.5(9) . . . . ?
C33B C34B C41B C46B -125.7(7) . . . . ?
C34B C41B C42B C43B -175.8(6) . . . . ?
C34B C41B C46B C45B 176.6(5) . . . . ?
C35B N31B N32B Mn1 -166.2(4) . . . 3_666 ?
C35B N31B N32B C33B 1.1(6) . . . . ?
C35B C34B C41B C42B -125.1(7) . . . . ?
C35B C34B C41B C46B 56.7(9) . . . . ?
C36B C33B C34B C35B -178.7(6) . . . . ?
C36B C33B C34B C41B 3.3(11) . . . . ?
C41B C34B C35B N31B 178.0(6) . . . . ?
C41B C34B C35B C37B -1.3(11) . . . . ?
C41B C42B C43B C44B -1.3(10) . . . . ?
C42B C41B C46B C45B -1.6(9) . . . . ?
C42B C43B C44B C45B -0.8(9) . . . . ?
C42B C43B C44B C47B 177.4(6) . . . . ?
C43B C44B C45B C46B 1.6(9) . . . . ?
C43B C44B C47B O48B -10.3(8) . . . . ?
C43B C44B C47B O49B 167.5(5) . . . . ?
C44B C45B C46B C41B -0.4(9) . . . . ?
C44B C47B O48B Mn1 170.6(4) . . . 3_766 ?
C44B C47B O48B Mn2 -59.6(8) . . . 3_766 ?
C44B C47B O49B Mn1 -171.6(5) . . . 3_766 ?
C45B C44B C47B O48B 167.8(6) . . . . ?
C45B C44B C47B O49B -14.3(9) . . . . ?
C46B C41B C42B C43B 2.5(9) . . . . ?
C47B C44B C45B C46B -176.5(5) . . . . ?
O48B C47B O49B Mn1 6.3(5) . . . 3_766 ?
O49B C47B O48B Mn1 -7.3(6) . . . 3_766 ?
O49B C47B O48B Mn2 122.5(6) . . . 3_766 ?
C1C N11C N12C Cu4 9.8(7) . . . . ?
C1C N11C N12C C13C 177.1(6) . . . . ?
C1C N11C C15C C14C -178.0(7) . . . . ?
C1C N11C C15C C17C 6.2(11) . . . . ?
N11C C1C N11C N12C -70.7(9) 4_575 . . . ?
N11C C1C N11C C15C 104.9(10) 4_575 . . . ?
N11C N12C C13C C14C 1.4(8) . . . . ?
N11C N12C C13C C16C 179.8(7) . . . . ?
N12C N11C C15C C14C -2.2(8) . . . . ?
N12C N11C C15C C17C -178.1(6) . . . . ?
N12C C13C C14C C15C -2.7(9) . . . . ?
N12C C13C C14C C21C -177.7(7) . . . . ?
C13C C14C C15C N11C 2.9(8) . . . . ?
C13C C14C C15C C17C 178.4(7) . . . . ?
C13C C14C C21C C22C 113.1(9) . . . . ?
C13C C14C C21C C26C -63.8(11) . . . . ?
C14C C21C C22C C23C -170.5(7) . . . . ?
C14C C21C C26C C25C 171.5(7) . . . . ?
C15C N11C N12C Cu4 -166.9(4) . . . . ?
C15C N11C N12C C13C 0.4(7) . . . . ?
C15C C14C C21C C22C -60.5(12) . . . . ?
C15C C14C C21C C26C 122.6(9) . . . . ?
C16C C13C C14C C15C 179.0(8) . . . . ?
C16C C13C C14C C21C 3.9(13) . . . . ?
C21C C14C C15C N11C 177.6(7) . . . . ?
C21C C14C C15C C17C -6.8(13) . . . . ?
C21C C22C C23C C24C -4.4(12) . . . . ?
C22C C21C C26C C25C -5.4(13) . . . . ?
C22C C23C C24C C25C 1.2(11) . . . . ?
C22C C23C C24C C27C 177.1(7) . . . . ?
C23C C24C C25C C26C -0.1(11) . . . . ?
C23C C24C C27C O28C -28.3(9) . . . . ?
C23C C24C C27C O29C 153.8(6) . . . . ?
C24C C25C C26C C21C 2.3(13) . . . . ?
C24C C27C O28C Mn2 178.4(4) . . . . ?
C24C C27C O29C Mn3 171.7(4) . . . . ?
C25C C24C C27C O28C 147.5(6) . . . . ?
C25C C24C C27C O29C -30.4(9) . . . . ?
C26C C21C C22C C23C 6.4(12) . . . . ?
C27C C24C C25C C26C -176.0(7) . . . . ?
O28C C27C O29C Mn3 -5.9(10) . . . . ?
O29C C27C O28C Mn2 -3.9(10) . . . . ?
C1D N11D N12D Cu6 13.2(8) . . . . ?
C1D N11D N12D C13D 179.4(6) . . . . ?
C1D N11D C15D C14D 179.1(7) . . . . ?
C1D N11D C15D C17D -1.1(12) . . . . ?
N11D C1D N11D N12D -70.9(12) 4_565 . . . ?
N11D C1D N11D C15D 108.6(12) 4_565 . . . ?
N11D N12D C13D C14D 1.6(8) . . . . ?
N11D N12D C13D C16D 179.8(7) . . . . ?
N12D N11D C15D C14D -1.3(8) . . . . ?
N12D N11D C15D C17D 178.5(7) . . . . ?
N12D C13D C14D C15D -2.4(8) . . . . ?
N12D C13D C14D C21D 180.0(6) . . . . ?
C13D C14D C15D N11D 2.2(8) . . . . ?
C13D C14D C15D C17D -177.6(7) . . . . ?
C13D C14D C21D C22D 118.5(9) . . . . ?
C13D C14D C21D C26D -64.0(11) . . . . ?
C14D C21D C22D C23D -178.7(8) . . . . ?
C14D C21D C26D C25D 177.9(8) . . . . ?
C15D N11D N12D Cu6 -166.4(4) . . . . ?
C15D N11D N12D C13D -0.2(8) . . . . ?
C15D C14D C21D C22D -58.5(12) . . . . ?
C15D C14D C21D C26D 119.0(9) . . . . ?
C16D C13D C14D C15D 179.5(8) . . . . ?
C16D C13D C14D C21D 1.8(12) . . . . ?
C21D C14D C15D N11D 179.6(7) . . . . ?
C21D C14D C15D C17D -0.2(13) . . . . ?
C21D C22D C23D C24D -1.9(13) . . . . ?
C22D C21D C26D C25D -4.6(12) . . . . ?
C22D C23D C24D C25D 0.6(11) . . . . ?
C22D C23D C24D C27D 179.7(7) . . . . ?
C23D C24D C25D C26D -1.2(11) . . . . ?
C23D C24D C27D O28D 3.5(9) . . . . ?
C23D C24D C27D O29D -176.9(6) . . . . ?
C24D C25D C26D C21D 3.3(12) . . . . ?
C24D C27D O28D Mn2 -161.9(4) . . . . ?
C24D C27D O29D Mn1 -175.7(4) . . . . ?
C25D C24D C27D O28D -177.5(6) . . . . ?
C25D C24D C27D O29D 2.2(9) . . . . ?
C26D C21D C22D C23D 3.8(12) . . . . ?
C27D C24D C25D C26D 179.6(6) . . . . ?
O28D C27D O29D Mn1 3.9(8) . . . . ?
O29D C27D O28D Mn2 18.5(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.301 -0.531 -0.278 3921.0 845.6 '38 CH3CN'
