# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I06YB81_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc291h51
_database_code_depnum_ccdc_archive 'CCDC 2116592'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1DT04074J 2022
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C19 H26 Cu Mn N2 O7, 2(C18 H18 Cu N2 O4), 2(Cl O4), C H4 O'
_chemical_formula_sum            'C56 H66 Cl2 Cu3 Mn N6 O24'
_chemical_formula_weight         1523.60

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4787(6)
_cell_length_b                   22.7556(9)
_cell_length_c                   17.7148(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.0020(10)
_cell_angle_gamma                90
_cell_volume                     6193.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9529
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.06

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    1.389
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97693
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15411
_reflns_number_gt                11445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+13.4489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15411
_refine_ls_number_parameters     858
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.45321(3) 0.46995(2) 0.92186(2) 0.02225(10) Uani 1 1 d . . . . .
O1 O 0.21142(16) 0.56737(12) 0.94840(15) 0.0296(6) Uani 1 1 d . . . . .
O2 O 0.34011(15) 0.50143(11) 0.92693(14) 0.0265(5) Uani 1 1 d . . . . .
O3 O 0.49388(16) 0.54794(11) 0.90574(15) 0.0267(5) Uani 1 1 d . . . . .
O4 O 0.51888(18) 0.65869(12) 0.88259(16) 0.0333(6) Uani 1 1 d . . . . .
N1 N 0.4164(2) 0.38996(13) 0.93882(17) 0.0263(6) Uani 1 1 d . . . . .
N2 N 0.56625(19) 0.43546(14) 0.91669(17) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.1479(2) 0.60725(18) 0.9706(2) 0.0330(8) Uani 1 1 d . . . . .
H1A H 0.164412 0.647575 0.959221 0.050 Uiso 1 1 calc R U . . .
H1B H 0.144822 0.603358 1.025298 0.050 Uiso 1 1 calc R U . . .
H1C H 0.090968 0.598185 0.942519 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2002(2) 0.50912(17) 0.96205(19) 0.0263(7) Uani 1 1 d . . . . .
C3 C 0.1272(2) 0.48404(19) 0.9863(2) 0.0309(8) Uani 1 1 d . . . . .
H3 H 0.078809 0.507974 0.994042 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1243(3) 0.42364(19) 0.9994(2) 0.0322(8) Uani 1 1 d . . . . .
H4 H 0.073285 0.406438 1.014764 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1947(2) 0.38907(18) 0.9902(2) 0.0295(8) Uani 1 1 d . . . . .
H5 H 0.192629 0.348123 1.000257 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2705(2) 0.41362(17) 0.96580(19) 0.0260(7) Uani 1 1 d . . . . .
C7 C 0.2743(2) 0.47411(16) 0.95019(19) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.3424(2) 0.37445(16) 0.9581(2) 0.0260(7) Uani 1 1 d . . . . .
H8 H 0.334296 0.333932 0.968039 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4843(2) 0.34618(16) 0.9296(2) 0.0300(8) Uani 1 1 d . . . . .
H9A H 0.477356 0.331160 0.876771 0.036 Uiso 1 1 calc R U . . .
H9B H 0.479298 0.312643 0.964427 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5729(3) 0.37558(17) 0.9479(2) 0.0304(8) Uani 1 1 d . . . . .
H10A H 0.589680 0.376915 1.003573 0.036 Uiso 1 1 calc R U . . .
H10B H 0.617781 0.353125 0.924743 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6313(2) 0.45982(17) 0.89094(19) 0.0270(7) Uani 1 1 d . . . . .
H11 H 0.681329 0.436351 0.886952 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6338(2) 0.52045(17) 0.8676(2) 0.0262(7) Uani 1 1 d . . . . .
C13 C 0.7084(2) 0.53968(19) 0.8360(2) 0.0307(8) Uani 1 1 d . . . . .
H13 H 0.751968 0.512016 0.827007 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7187(2) 0.5968(2) 0.8183(2) 0.0344(9) Uani 1 1 d . . . . .
H14 H 0.768399 0.608677 0.795551 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6569(2) 0.63834(19) 0.8333(2) 0.0321(8) Uani 1 1 d . . . . .
H15 H 0.665268 0.678597 0.821980 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5841(2) 0.62117(17) 0.8645(2) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.5683(2) 0.56090(17) 0.8799(2) 0.0255(7) Uani 1 1 d . . . . .
C18 C 0.5386(3) 0.71989(18) 0.8816(3) 0.0453(11) Uani 1 1 d . . . . .
H18A H 0.545475 0.731971 0.829551 0.068 Uiso 1 1 calc R U . . .
H18B H 0.592873 0.727461 0.914835 0.068 Uiso 1 1 calc R U . . .
H18C H 0.491172 0.742298 0.899709 0.068 Uiso 1 1 calc R U . . .
Cu2 Cu 0.19637(3) 0.46210(2) 0.76153(2) 0.02051(10) Uani 1 1 d . . . . .
Mn1 Mn 0.29129(3) 0.58305(2) 0.72517(3) 0.02145(11) Uani 1 1 d . . . . .
O5 O 0.16821(16) 0.65541(11) 0.74536(14) 0.0263(5) Uani 1 1 d . . . . .
O6 O 0.17150(14) 0.54358(11) 0.75656(13) 0.0223(5) Uani 1 1 d . . . . .
O7 O 0.30566(15) 0.48749(11) 0.73532(14) 0.0230(5) Uani 1 1 d . . . . .
O8 O 0.44409(15) 0.54017(11) 0.70474(14) 0.0255(5) Uani 1 1 d . . . . .
O13 O 0.25067(15) 0.57276(11) 0.60529(14) 0.0240(5) Uani 1 1 d D . . . .
H13A H 0.2047(13) 0.5889(14) 0.599(3) 0.036 Uiso 1 1 d D U . . .
H13B H 0.234(2) 0.5398(6) 0.601(3) 0.036 Uiso 1 1 d D U . . .
O14 O 0.33977(16) 0.60266(12) 0.84087(14) 0.0263(5) Uani 1 1 d D . . . .
H14A H 0.321(2) 0.5782(15) 0.866(2) 0.040 Uiso 1 1 d D U . . .
H14B H 0.3900(8) 0.5953(18) 0.851(2) 0.040 Uiso 1 1 d D U . . .
O23 O 0.34864(18) 0.66177(12) 0.68462(17) 0.0361(6) Uani 1 1 d . . . . .
H23O H 0.363174 0.659067 0.640585 0.043 Uiso 1 1 calc R U . . .
N3 N 0.08375(18) 0.43945(13) 0.78627(15) 0.0228(6) Uani 1 1 d . . . . .
N4 N 0.22574(19) 0.38080(13) 0.77083(16) 0.0227(6) Uani 1 1 d . . . . .
C19 C 0.1703(3) 0.71833(17) 0.7429(3) 0.0362(9) Uani 1 1 d . . . . .
H19A H 0.222208 0.731180 0.720767 0.054 Uiso 1 1 calc R U . . .
H19B H 0.172162 0.734008 0.794582 0.054 Uiso 1 1 calc R U . . .
H19C H 0.118095 0.732837 0.711620 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0967(2) 0.63068(16) 0.77169(19) 0.0247(7) Uani 1 1 d . . . . .
C21 C 0.0267(2) 0.66140(17) 0.7931(2) 0.0287(8) Uani 1 1 d . . . . .
H21 H 0.025394 0.703102 0.790580 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0428(2) 0.63022(18) 0.8187(2) 0.0301(8) Uani 1 1 d . . . . .
H22 H -0.091091 0.651004 0.833753 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0411(2) 0.57062(18) 0.8218(2) 0.0282(8) Uani 1 1 d . . . . .
H23 H -0.088880 0.550257 0.838549 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0300(2) 0.53822(17) 0.80091(19) 0.0244(7) Uani 1 1 d . . . . .
C25 C 0.1008(2) 0.56905(16) 0.77613(18) 0.0220(7) Uani 1 1 d . . . . .
C26 C 0.0254(2) 0.47488(17) 0.80352(19) 0.0255(7) Uani 1 1 d . . . . .
H26 H -0.025567 0.458131 0.819494 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0703(2) 0.37584(16) 0.78604(19) 0.0249(7) Uani 1 1 d . . . . .
H27A H 0.038293 0.363650 0.736712 0.030 Uiso 1 1 calc R U . . .
H27B H 0.034771 0.365023 0.826769 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1583(2) 0.34375(16) 0.7988(2) 0.0261(7) Uani 1 1 d . . . . .
H28A H 0.173952 0.335599 0.853660 0.031 Uiso 1 1 calc R U . . .
H28B H 0.154224 0.305795 0.771276 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2990(2) 0.35832(16) 0.7585(2) 0.0253(7) Uani 1 1 d . . . . .
H29 H 0.304989 0.316858 0.762669 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3734(2) 0.39159(16) 0.73865(19) 0.0237(7) Uani 1 1 d . . . . .
C31 C 0.4492(2) 0.35934(17) 0.7306(2) 0.0292(8) Uani 1 1 d . . . . .
H31 H 0.448505 0.317771 0.735436 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5242(2) 0.38700(17) 0.7158(2) 0.0305(8) Uani 1 1 d . . . . .
H32 H 0.575279 0.364658 0.711588 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5255(2) 0.44804(17) 0.7069(2) 0.0278(8) Uani 1 1 d . . . . .
H33 H 0.577281 0.467077 0.696359 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4514(2) 0.48082(16) 0.71347(19) 0.0230(7) Uani 1 1 d . . . . .
C35 C 0.3736(2) 0.45294(16) 0.72973(19) 0.0220(7) Uani 1 1 d . . . . .
C36 C 0.5180(2) 0.56999(17) 0.6799(2) 0.0285(8) Uani 1 1 d . . . . .
H36A H 0.527084 0.555959 0.629190 0.043 Uiso 1 1 calc R U . . .
H36B H 0.570051 0.561837 0.715715 0.043 Uiso 1 1 calc R U . . .
H36C H 0.507094 0.612419 0.678056 0.043 Uiso 1 1 calc R U . . .
C55 C 0.3913(3) 0.7102(2) 0.7223(3) 0.0524(12) Uani 1 1 d . . . . .
H55A H 0.454438 0.705302 0.723924 0.079 Uiso 1 1 calc R U . . .
H55B H 0.375952 0.712540 0.774228 0.079 Uiso 1 1 calc R U . . .
H55C H 0.373275 0.746400 0.694798 0.079 Uiso 1 1 calc R U . . .
Cu3 Cu 0.02019(3) 0.52347(2) 0.59424(2) 0.02283(10) Uani 1 1 d . . . . .
O9 O 0.27776(17) 0.45194(12) 0.55173(15) 0.0301(6) Uani 1 1 d . . . . .
O10 O 0.12524(16) 0.48368(11) 0.57909(14) 0.0275(5) Uani 1 1 d . . . . .
O11 O 0.07528(15) 0.59684(11) 0.58041(14) 0.0258(5) Uani 1 1 d . . . . .
O12 O 0.16864(17) 0.68277(12) 0.54030(18) 0.0379(7) Uani 1 1 d . . . . .
N5 N -0.04377(19) 0.45032(14) 0.59713(16) 0.0264(6) Uani 1 1 d . . . . .
N6 N -0.08618(19) 0.55975(15) 0.61900(16) 0.0272(6) Uani 1 1 d . . . . .
C37 C 0.3616(2) 0.43620(19) 0.5316(2) 0.0329(8) Uani 1 1 d . . . . .
H37A H 0.354398 0.412519 0.485076 0.049 Uiso 1 1 calc R U . . .
H37B H 0.393344 0.413400 0.573004 0.049 Uiso 1 1 calc R U . . .
H37C H 0.394379 0.471926 0.523031 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2231(2) 0.40691(16) 0.5662(2) 0.0273(7) Uani 1 1 d . . . . .
C39 C 0.2444(3) 0.34855(17) 0.5676(2) 0.0310(8) Uani 1 1 d . . . . .
H39 H 0.300883 0.336667 0.558025 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1833(3) 0.30641(18) 0.5829(2) 0.0355(9) Uani 1 1 d . . . . .
H40 H 0.198890 0.266018 0.585799 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1004(3) 0.32361(17) 0.5938(2) 0.0324(8) Uani 1 1 d . . . . .
H41 H 0.058604 0.294726 0.602859 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0767(2) 0.38345(17) 0.59159(19) 0.0275(7) Uani 1 1 d . . . . .
C43 C 0.1390(2) 0.42704(16) 0.57997(19) 0.0248(7) Uani 1 1 d . . . . .
C44 C -0.0139(2) 0.39831(17) 0.59635(19) 0.0281(8) Uani 1 1 d . . . . .
H44 H -0.053731 0.366823 0.599083 0.034 Uiso 1 1 calc R U . . .
C45 C -0.1383(2) 0.46046(18) 0.5951(2) 0.0295(8) Uani 1 1 d . . . . .
H45A H -0.165997 0.426872 0.618269 0.035 Uiso 1 1 calc R U . . .
H45B H -0.165640 0.464998 0.541912 0.035 Uiso 1 1 calc R U . . .
C46 C -0.1494(2) 0.51666(18) 0.6401(2) 0.0320(8) Uani 1 1 d . . . . .
H46A H -0.209315 0.532049 0.627966 0.038 Uiso 1 1 calc R U . . .
H46B H -0.139010 0.508514 0.695396 0.038 Uiso 1 1 calc R U . . .
C47 C -0.1036(2) 0.61445(18) 0.6172(2) 0.0289(8) Uani 1 1 d . . . . .
H47 H -0.158860 0.626018 0.630139 0.035 Uiso 1 1 calc R U . . .
C48 C -0.0462(2) 0.66035(17) 0.5972(2) 0.0275(8) Uani 1 1 d . . . . .
C49 C -0.0790(3) 0.71818(18) 0.5933(2) 0.0328(8) Uani 1 1 d . . . . .
H49 H -0.135923 0.725422 0.605882 0.039 Uiso 1 1 calc R U . . .
C50 C -0.0305(3) 0.76405(18) 0.5718(2) 0.0348(9) Uani 1 1 d . . . . .
H50 H -0.053688 0.802752 0.569411 0.042 Uiso 1 1 calc R U . . .
C51 C 0.0537(3) 0.75362(18) 0.5533(2) 0.0350(9) Uani 1 1 d . . . . .
H51 H 0.087706 0.785401 0.538478 0.042 Uiso 1 1 calc R U . . .
C52 C 0.0873(2) 0.69776(17) 0.5566(2) 0.0299(8) Uani 1 1 d . . . . .
C53 C 0.0388(2) 0.64864(16) 0.5788(2) 0.0260(7) Uani 1 1 d . . . . .
C54 C 0.2207(3) 0.7300(2) 0.5170(4) 0.0574(15) Uani 1 1 d . . . . .
H54A H 0.278716 0.715182 0.510297 0.086 Uiso 1 1 calc R U . . .
H54B H 0.225851 0.760752 0.555974 0.086 Uiso 1 1 calc R U . . .
H54C H 0.193044 0.746243 0.468788 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.20531(5) 0.87911(4) 0.72393(5) 0.02871(19) Uani 1 1 d . . . . .
O15 O 0.2544(2) 0.83652(13) 0.6878(2) 0.0483(8) Uani 1 1 d . . . . .
O16 O 0.14316(19) 0.85080(14) 0.76579(19) 0.0433(7) Uani 1 1 d . . . . .
O17 O 0.16003(19) 0.91641(15) 0.66639(18) 0.0452(8) Uani 1 1 d . . . . .
O18 O 0.26321(19) 0.91477(15) 0.77446(17) 0.0431(7) Uani 1 1 d . . . . .
Cl2 Cl 0.64477(9) 0.70411(4) 0.61834(8) 0.0260(3) Uani 0.893(5) 1 d . . P A 1
O19 O 0.5870(2) 0.69945(15) 0.54699(18) 0.0379(8) Uani 0.893(5) 1 d . . P A 1
Cl2' Cl 0.6760(8) 0.7024(4) 0.6475(8) 0.030(3) Uiso 0.107(5) 1 d . . P A 2
O19' O 0.7447(17) 0.7148(12) 0.7026(15) 0.036(7) Uiso 0.107(5) 1 d . . P A 2
O20 O 0.59497(19) 0.72362(13) 0.67615(16) 0.0388(7) Uani 1 1 d . . . . .
O21 O 0.68054(18) 0.64734(12) 0.63626(16) 0.0359(6) Uani 1 1 d . . . . .
O22 O 0.7098(2) 0.74603(15) 0.6066(2) 0.0552(9) Uani 1 1 d . . . . .
O23W O 0.4129(2) 0.66431(18) 0.54632(19) 0.0572(10) Uani 1 1 d . . . . .
H23W H 0.464805 0.675599 0.548733 0.086 Uiso 1 1 calc R U . . .
C1W C 0.3973(4) 0.6177(3) 0.4893(4) 0.0731(18) Uani 1 1 d . . . . .
H1WA H 0.353184 0.630693 0.448312 0.110 Uiso 1 1 calc R U . . .
H1WB H 0.376590 0.582308 0.513144 0.110 Uiso 1 1 calc R U . . .
H1WC H 0.451539 0.608772 0.468398 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O2 1.904(2) . ?
Cu1 O3 1.916(3) . ?
Cu1 N2 1.930(3) . ?
Cu1 N1 1.941(3) . ?
O1 C2 1.362(5) . ?
O1 C1 1.428(4) . ?
O2 C7 1.302(4) . ?
O3 C17 1.324(4) . ?
O4 C16 1.389(5) . ?
O4 C18 1.427(5) . ?
N1 C8 1.284(5) . ?
N1 C9 1.471(5) . ?
N2 C11 1.281(5) . ?
N2 C10 1.469(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.380(5) . ?
C2 C7 1.433(5) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(5) . ?
C6 C8 1.446(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.442(5) . ?
C11 H11 0.9500 . ?
C12 C17 1.405(5) . ?
C12 C13 1.413(5) . ?
C13 C14 1.350(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.425(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cu2 O6 1.893(2) . ?
Cu2 O7 1.898(2) . ?
Cu2 N4 1.908(3) . ?
Cu2 N3 1.919(3) . ?
Mn1 O14 2.142(3) . ?
Mn1 O13 2.153(2) . ?
Mn1 O23 2.161(3) . ?
Mn1 O7 2.191(2) . ?
Mn1 O6 2.192(2) . ?
O5 C20 1.373(4) . ?
O5 C19 1.433(4) . ?
O6 C25 1.322(4) . ?
O7 C35 1.326(4) . ?
O8 C34 1.363(4) . ?
O8 C36 1.444(4) . ?
O13 H13A 0.797(10) . ?
O13 H13B 0.796(10) . ?
O14 H14A 0.797(10) . ?
O14 H14B 0.794(10) . ?
O23 C55 1.410(5) . ?
O23 H23O 0.8400 . ?
N3 C26 1.275(5) . ?
N3 C27 1.462(5) . ?
N4 C29 1.286(5) . ?
N4 C28 1.473(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.381(5) . ?
C20 C25 1.405(5) . ?
C21 C22 1.409(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.357(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(5) . ?
C24 C26 1.444(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.538(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.457(5) . ?
C29 H29 0.9500 . ?
C30 C35 1.405(5) . ?
C30 C31 1.405(5) . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.421(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
Cu3 O11 1.904(3) . ?
Cu3 O10 1.909(3) . ?
Cu3 N6 1.939(3) . ?
Cu3 N5 1.941(3) . ?
O9 C38 1.373(4) . ?
O9 C37 1.432(4) . ?
O10 C43 1.306(4) . ?
O11 C53 1.306(4) . ?
O12 C52 1.369(5) . ?
O12 C54 1.433(5) . ?
N5 C44 1.271(5) . ?
N5 C45 1.477(5) . ?
N6 C47 1.273(5) . ?
N6 C46 1.466(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.368(5) . ?
C38 C43 1.429(5) . ?
C39 C40 1.396(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.415(5) . ?
C42 C44 1.456(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.528(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.443(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.409(5) . ?
C48 C53 1.418(5) . ?
C49 C50 1.366(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.403(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.372(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.428(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Cl1 O15 1.430(3) . ?
Cl1 O16 1.437(3) . ?
Cl1 O18 1.438(3) . ?
Cl1 O17 1.441(3) . ?
Cl2 O22 1.420(3) . ?
Cl2 O20 1.426(3) . ?
Cl2 O21 1.426(3) . ?
Cl2 O19 1.460(3) . ?
Cl2' O21 1.272(10) . ?
Cl2' O22 1.369(10) . ?
Cl2' O19' 1.38(3) . ?
Cl2' O20 1.490(11) . ?
O23W C1W 1.465(7) . ?
O23W H23W 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?

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 Cu1 O3 88.81(11) . . ?
O2 Cu1 N2 178.11(12) . . ?
O3 Cu1 N2 93.05(12) . . ?
O2 Cu1 N1 93.26(12) . . ?
O3 Cu1 N1 177.88(12) . . ?
N2 Cu1 N1 84.88(13) . . ?
C2 O1 C1 117.6(3) . . ?
C7 O2 Cu1 126.5(2) . . ?
C17 O3 Cu1 125.0(2) . . ?
C16 O4 C18 115.7(3) . . ?
C8 N1 C9 121.0(3) . . ?
C8 N1 Cu1 125.9(3) . . ?
C9 N1 Cu1 113.0(2) . . ?
C11 N2 C10 120.8(3) . . ?
C11 N2 Cu1 126.7(3) . . ?
C10 N2 Cu1 112.5(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.8(3) . . ?
O1 C2 C7 113.2(3) . . ?
C3 C2 C7 121.1(4) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 C8 122.2(3) . . ?
C5 C6 C8 117.6(3) . . ?
O2 C7 C6 125.6(3) . . ?
O2 C7 C2 116.9(3) . . ?
C6 C7 C2 117.5(3) . . ?
N1 C8 C6 125.3(3) . . ?
N1 C8 H8 117.3 . . ?
C6 C8 H8 117.3 . . ?
N1 C9 C10 108.4(3) . . ?
N1 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N2 C10 C9 107.9(3) . . ?
N2 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N2 C11 C12 124.4(3) . . ?
N2 C11 H11 117.8 . . ?
C12 C11 H11 117.8 . . ?
C17 C12 C13 119.9(4) . . ?
C17 C12 C11 122.5(3) . . ?
C13 C12 C11 117.5(3) . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 O4 125.0(4) . . ?
C15 C16 C17 121.3(4) . . ?
O4 C16 C17 113.7(3) . . ?
O3 C17 C12 125.6(3) . . ?
O3 C17 C16 117.2(3) . . ?
C12 C17 C16 117.2(3) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 Cu2 O7 82.70(10) . . ?
O6 Cu2 N4 177.10(11) . . ?
O7 Cu2 N4 96.09(11) . . ?
O6 Cu2 N3 95.08(12) . . ?
O7 Cu2 N3 177.60(12) . . ?
N4 Cu2 N3 86.18(13) . . ?
O14 Mn1 O13 173.07(10) . . ?
O14 Mn1 O23 92.02(11) . . ?
O13 Mn1 O23 81.06(11) . . ?
O14 Mn1 O7 96.20(10) . . ?
O13 Mn1 O7 89.29(10) . . ?
O23 Mn1 O7 143.94(10) . . ?
O14 Mn1 O6 92.93(10) . . ?
O13 Mn1 O6 92.94(9) . . ?
O23 Mn1 O6 144.94(10) . . ?
O7 Mn1 O6 69.70(9) . . ?
C20 O5 C19 116.3(3) . . ?
C25 O6 Cu2 126.0(2) . . ?
C25 O6 Mn1 129.8(2) . . ?
Cu2 O6 Mn1 103.86(10) . . ?
C35 O7 Cu2 125.2(2) . . ?
C35 O7 Mn1 131.0(2) . . ?
Cu2 O7 Mn1 103.74(10) . . ?
C34 O8 C36 116.3(3) . . ?
Mn1 O13 H13A 104(3) . . ?
Mn1 O13 H13B 105(3) . . ?
H13A O13 H13B 98.1(15) . . ?
Mn1 O14 H14A 107(3) . . ?
Mn1 O14 H14B 113(3) . . ?
H14A O14 H14B 98.4(16) . . ?
C55 O23 Mn1 132.7(3) . . ?
C55 O23 H23O 109.5 . . ?
Mn1 O23 H23O 114.5 . . ?
C26 N3 C27 121.4(3) . . ?
C26 N3 Cu2 125.1(3) . . ?
C27 N3 Cu2 113.5(2) . . ?
C29 N4 C28 120.3(3) . . ?
C29 N4 Cu2 125.2(3) . . ?
C28 N4 Cu2 114.4(2) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 125.3(3) . . ?
O5 C20 C25 113.3(3) . . ?
C21 C20 C25 121.4(3) . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 C26 118.0(3) . . ?
C25 C24 C26 123.2(3) . . ?
O6 C25 C20 117.1(3) . . ?
O6 C25 C24 124.1(3) . . ?
C20 C25 C24 118.8(3) . . ?
N3 C26 C24 125.8(3) . . ?
N3 C26 H26 117.1 . . ?
C24 C26 H26 117.1 . . ?
N3 C27 C28 110.2(3) . . ?
N3 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N3 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N4 C28 C27 109.3(3) . . ?
N4 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N4 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N4 C29 C30 125.0(3) . . ?
N4 C29 H29 117.5 . . ?
C30 C29 H29 117.5 . . ?
C35 C30 C31 119.7(3) . . ?
C35 C30 C29 123.7(3) . . ?
C31 C30 C29 116.6(3) . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O8 C34 C33 125.6(3) . . ?
O8 C34 C35 113.9(3) . . ?
C33 C34 C35 120.5(3) . . ?
O7 C35 C30 124.7(3) . . ?
O7 C35 C34 116.7(3) . . ?
C30 C35 C34 118.6(3) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O23 C55 H55A 109.5 . . ?
O23 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O23 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 Cu3 O10 89.73(11) . . ?
O11 Cu3 N6 93.54(12) . . ?
O10 Cu3 N6 174.37(12) . . ?
O11 Cu3 N5 173.43(11) . . ?
O10 Cu3 N5 92.46(12) . . ?
N6 Cu3 N5 84.79(14) . . ?
C38 O9 C37 117.2(3) . . ?
C43 O10 Cu3 127.3(2) . . ?
C53 O11 Cu3 126.5(2) . . ?
C52 O12 C54 116.0(3) . . ?
C44 N5 C45 120.4(3) . . ?
C44 N5 Cu3 127.7(3) . . ?
C45 N5 Cu3 111.8(2) . . ?
C47 N6 C46 121.0(3) . . ?
C47 N6 Cu3 126.4(3) . . ?
C46 N6 Cu3 112.6(2) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 O9 125.1(3) . . ?
C39 C38 C43 122.1(4) . . ?
O9 C38 C43 112.8(3) . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 121.0(4) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 C44 118.2(3) . . ?
C43 C42 C44 121.6(3) . . ?
O10 C43 C42 125.5(3) . . ?
O10 C43 C38 117.7(3) . . ?
C42 C43 C38 116.8(3) . . ?
N5 C44 C42 124.8(3) . . ?
N5 C44 H44 117.6 . . ?
C42 C44 H44 117.6 . . ?
N5 C45 C46 107.0(3) . . ?
N5 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
N5 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
N6 C46 C45 107.8(3) . . ?
N6 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
N6 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
N6 C47 C48 125.4(3) . . ?
N6 C47 H47 117.3 . . ?
C48 C47 H47 117.3 . . ?
C49 C48 C53 120.2(4) . . ?
C49 C48 C47 117.3(3) . . ?
C53 C48 C47 122.4(3) . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 119.6(4) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
O12 C52 C51 125.1(4) . . ?
O12 C52 C53 113.0(3) . . ?
C51 C52 C53 121.9(4) . . ?
O11 C53 C48 125.1(3) . . ?
O11 C53 C52 118.2(3) . . ?
C48 C53 C52 116.7(3) . . ?
O12 C54 H54A 109.5 . . ?
O12 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O12 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O15 Cl1 O16 110.67(19) . . ?
O15 Cl1 O18 109.7(2) . . ?
O16 Cl1 O18 109.73(19) . . ?
O15 Cl1 O17 108.7(2) . . ?
O16 Cl1 O17 109.31(19) . . ?
O18 Cl1 O17 108.7(2) . . ?
O22 Cl2 O20 110.5(2) . . ?
O22 Cl2 O21 112.2(2) . . ?
O20 Cl2 O21 110.59(18) . . ?
O22 Cl2 O19 107.0(2) . . ?
O20 Cl2 O19 108.5(2) . . ?
O21 Cl2 O19 107.88(19) . . ?
O21 Cl2' O22 126.8(8) . . ?
O21 Cl2' O19' 105.0(14) . . ?
O22 Cl2' O19' 85.1(13) . . ?
O21 Cl2' O20 115.9(8) . . ?
O22 Cl2' O20 109.7(7) . . ?
O19' Cl2' O20 107.5(13) . . ?
C1W O23W H23W 109.5 . . ?
O23W C1W H1WA 109.5 . . ?
O23W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O23W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?

_refine_diff_density_max         1.145
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.103


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol / ether'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I06ZB176_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2202468'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H48 Cu2 Mn2 N10 O10, 2(C20 H22 Cu N2 O4), 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C82 H100 Cl2 Cu4 Mn2 N14 O28'
_chemical_formula_weight         2164.69

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8755(13)
_cell_length_b                   14.787(2)
_cell_length_c                   16.663(2)
_cell_angle_alpha                73.292(5)
_cell_angle_beta                 83.822(5)
_cell_angle_gamma                70.888(5)
_cell_volume                     2201.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9452
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1114
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.376
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61407
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         30.678
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13424
_reflns_number_gt                11737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+4.2517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13424
_refine_ls_number_parameters     609
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.26535(3) 0.76406(2) 0.23938(2) 0.01678(7) Uani 1 1 d . . . . .
Mn1 Mn 0.53766(4) 0.63304(3) 0.35593(2) 0.01669(8) Uani 1 1 d . . . . .
O1 O 0.62136(18) 0.47953(13) 0.29506(11) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.40189(18) 0.63548(12) 0.25921(11) 0.0201(3) Uani 1 1 d . . . . .
O3 O 0.37777(18) 0.77912(12) 0.31619(11) 0.0204(3) Uani 1 1 d . . . . .
O4 O 0.5469(2) 0.75868(13) 0.43078(12) 0.0236(3) Uani 1 1 d . . . . .
O9 O 0.70085(17) 0.67803(12) 0.27398(10) 0.0178(3) Uani 1 1 d D . . . .
H9OA H 0.746(3) 0.704(2) 0.2929(16) 0.021 Uiso 1 1 d D U . . .
H9OB H 0.670(3) 0.7166(18) 0.2301(11) 0.021 Uiso 1 1 d D U . . .
N1 N 0.1524(2) 0.74167(15) 0.16519(12) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.1317(2) 0.89525(15) 0.22061(12) 0.0197(4) Uani 1 1 d . . . . .
N3 N 0.6956(2) 0.53100(16) 0.44954(13) 0.0224(4) Uani 1 1 d . . . . .
N4 N 0.6595(2) 0.46946(16) 0.50094(13) 0.0202(4) Uani 1 1 d . . . . .
N5 N 0.6286(2) 0.40524(18) 0.55135(15) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.7671(3) 0.3081(2) 0.3622(2) 0.0338(6) Uani 1 1 d . . . . .
H1A H 0.715027 0.277574 0.336585 0.051 Uiso 1 1 calc R U . . .
H1B H 0.721503 0.316404 0.415941 0.051 Uiso 1 1 calc R U . . .
H1C H 0.866676 0.265357 0.371377 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7640(3) 0.40880(19) 0.30435(18) 0.0259(5) Uani 1 1 d . . . . .
H2A H 0.827366 0.435304 0.326805 0.031 Uiso 1 1 calc R U . . .
H2AB H 0.802228 0.400697 0.248549 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5389(3) 0.48527(17) 0.23135(15) 0.0201(4) Uani 1 1 d . . . . .
C4 C 0.5679(3) 0.41769(19) 0.18450(17) 0.0267(5) Uani 1 1 d . . . . .
H4 H 0.648916 0.359697 0.196839 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4776(3) 0.4347(2) 0.1186(2) 0.0333(6) Uani 1 1 d . . . . .
H5 H 0.499584 0.389455 0.084978 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3571(3) 0.5169(2) 0.10253(19) 0.0304(6) Uani 1 1 d . . . . .
H6 H 0.295647 0.527059 0.058507 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3237(3) 0.58639(18) 0.15047(16) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.4180(2) 0.57204(17) 0.21417(15) 0.0185(4) Uani 1 1 d . . . . .
C9 C 0.1922(3) 0.66943(19) 0.13099(16) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.131485 0.670242 0.090088 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0128(2) 0.81933(19) 0.14775(16) 0.0234(5) Uani 1 1 d . . . . .
H10A H -0.060376 0.799622 0.188097 0.028 Uiso 1 1 calc R U . . .
H10B H -0.017558 0.828302 0.090508 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0264(2) 0.91721(19) 0.15554(15) 0.0226(4) Uani 1 1 d . . . . .
H11A H 0.057931 0.953920 0.101148 0.027 Uiso 1 1 calc R U . . .
H11B H -0.067890 0.959367 0.170751 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1345(3) 0.96098(17) 0.25589(15) 0.0220(4) Uani 1 1 d . . . . .
H12 H 0.062680 1.023849 0.240750 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2389(3) 0.94705(17) 0.31736(15) 0.0210(4) Uani 1 1 d . . . . .
C14 C 0.2226(3) 1.02666(19) 0.35217(18) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.146778 1.086868 0.334030 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3150(3) 1.0182(2) 0.41187(19) 0.0302(5) Uani 1 1 d . . . . .
H15 H 0.303490 1.072990 0.433736 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4263(3) 0.9294(2) 0.44088(18) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.489010 0.923518 0.482793 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4437(3) 0.85022(18) 0.40777(15) 0.0218(4) Uani 1 1 d . . . . .
C18 C 0.3516(2) 0.85768(17) 0.34482(15) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.6504(3) 0.7417(2) 0.49244(16) 0.0247(5) Uani 1 1 d . . . . .
H19A H 0.678592 0.802346 0.483127 0.030 Uiso 1 1 calc R U . . .
H19B H 0.737145 0.687151 0.485284 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5932(4) 0.7152(3) 0.58057(19) 0.0413(7) Uani 1 1 d . . . . .
H20A H 0.507280 0.769022 0.588009 0.062 Uiso 1 1 calc R U . . .
H20B H 0.666333 0.705744 0.620221 0.062 Uiso 1 1 calc R U . . .
H20C H 0.568860 0.653678 0.590890 0.062 Uiso 1 1 calc R U . . .
Cu2 Cu 0.58819(3) 0.95936(2) 0.21000(2) 0.01820(7) Uani 1 1 d . . . . .
O5 O 0.6269(2) 0.71243(13) 0.09771(11) 0.0239(3) Uani 1 1 d . . . . .
O6 O 0.58373(18) 0.86273(12) 0.15699(11) 0.0200(3) Uani 1 1 d . . . . .
O7 O 0.73883(17) 0.86094(12) 0.27855(11) 0.0192(3) Uani 1 1 d . . . . .
O8 O 0.93552(18) 0.70416(13) 0.35371(12) 0.0226(3) Uani 1 1 d . . . . .
N6 N 0.4238(2) 1.05996(15) 0.15083(14) 0.0241(4) Uani 1 1 d . . . . .
N7 N 0.6060(3) 1.06545(16) 0.25110(14) 0.0259(4) Uani 1 1 d . . . . .
C21 C 0.8219(3) 0.5716(2) 0.0876(2) 0.0360(6) Uani 1 1 d . . . . .
H21A H 0.853987 0.513229 0.065445 0.054 Uiso 1 1 calc R U . . .
H21B H 0.819073 0.550029 0.148965 0.054 Uiso 1 1 calc R U . . .
H21C H 0.888684 0.610358 0.069110 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6738(3) 0.63510(19) 0.05561(16) 0.0261(5) Uani 1 1 d . . . . .
H22A H 0.677085 0.663885 -0.005782 0.031 Uiso 1 1 calc R U . . .
H22B H 0.607600 0.594843 0.068211 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5096(3) 0.79239(18) 0.06728(15) 0.0206(4) Uani 1 1 d . . . . .
C24 C 0.4141(3) 0.7958(2) 0.01094(16) 0.0250(5) Uani 1 1 d . . . . .
H24 H 0.423867 0.738352 -0.006823 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3023(3) 0.8842(2) -0.02032(17) 0.0286(5) Uani 1 1 d . . . . .
H25 H 0.237023 0.886692 -0.059471 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2883(3) 0.9662(2) 0.00607(16) 0.0270(5) Uani 1 1 d . . . . .
H26 H 0.215380 1.026454 -0.016934 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3806(2) 0.96298(18) 0.06725(15) 0.0220(4) Uani 1 1 d . . . . .
C28 C 0.4929(2) 0.87449(17) 0.10011(14) 0.0186(4) Uani 1 1 d . . . . .
C29 C 0.3543(2) 1.05235(19) 0.09377(17) 0.0249(5) Uani 1 1 d . . . . .
H29 H 0.279903 1.109593 0.066878 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3813(3) 1.15234(19) 0.17718(19) 0.0323(6) Uani 1 1 d . . . . .
H30A H 0.308798 1.149758 0.222973 0.039 Uiso 1 1 calc R U . . .
H30B H 0.338470 1.209799 0.129536 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5130(4) 1.16429(19) 0.20722(18) 0.0315(6) Uani 1 1 d . . . . .
H31A H 0.565330 1.195286 0.158845 0.038 Uiso 1 1 calc R U . . .
H31B H 0.483803 1.207729 0.245608 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6930(3) 1.0565(2) 0.30700(17) 0.0275(5) Uani 1 1 d . . . . .
H32 H 0.688499 1.114977 0.321618 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7965(3) 0.9653(2) 0.34925(16) 0.0249(5) Uani 1 1 d . . . . .
C34 C 0.8863(4) 0.9691(2) 0.40876(18) 0.0335(6) Uani 1 1 d . . . . .
H34 H 0.873280 1.030399 0.420841 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9911(4) 0.8859(3) 0.44886(19) 0.0359(6) Uani 1 1 d . . . . .
H35 H 1.049862 0.890047 0.488397 0.043 Uiso 1 1 calc R U . . .
C36 C 1.0122(3) 0.7948(2) 0.43189(17) 0.0291(5) Uani 1 1 d . . . . .
H36 H 1.085312 0.737267 0.459699 0.035 Uiso 1 1 calc R U . . .
C37 C 0.9262(3) 0.78867(19) 0.37445(15) 0.0211(4) Uani 1 1 d . . . . .
C38 C 0.8147(2) 0.87391(18) 0.33148(15) 0.0200(4) Uani 1 1 d . . . . .
C39 C 1.0477(3) 0.6155(2) 0.39169(19) 0.0288(5) Uani 1 1 d . . . . .
H39A H 1.033158 0.596889 0.453240 0.035 Uiso 1 1 calc R U . . .
H39B H 1.141963 0.626897 0.379405 0.035 Uiso 1 1 calc R U . . .
C40 C 1.0434(3) 0.5342(2) 0.3567(2) 0.0335(6) Uani 1 1 d . . . . .
H40A H 1.051635 0.554952 0.295416 0.050 Uiso 1 1 calc R U . . .
H40B H 0.952605 0.519945 0.372733 0.050 Uiso 1 1 calc R U . . .
H40C H 1.123341 0.474277 0.378813 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.93471(6) 0.23502(4) 0.11391(4) 0.02495(12) Uani 1 1 d . . . . .
O10 O 1.0026(2) 0.1537(2) 0.0794(2) 0.0499(7) Uani 1 1 d . . . . .
O11 O 0.9277(5) 0.2152(4) 0.2023(3) 0.0387(6) Uani 0.5 1 d . . P A 1
O12 O 0.7919(6) 0.2836(4) 0.0774(3) 0.0387(6) Uani 0.5 1 d . . P A 1
O13 O 1.0202(5) 0.3015(4) 0.0815(3) 0.0387(6) Uani 0.5 1 d . . P A 1
O11' O 0.8488(10) 0.1896(6) 0.1801(5) 0.0856(15) Uani 0.5 1 d . . P A 2
O12' O 0.8497(10) 0.3227(6) 0.0673(5) 0.0856(15) Uani 0.5 1 d . . P A 2
O13' O 1.0432(9) 0.2393(6) 0.1652(5) 0.0856(15) Uani 0.5 1 d . . P A 2
O1W O 1.1191(4) 0.2983(3) 0.2738(2) 0.0654(8) Uani 1 1 d . . . . .
H1OW H 1.055016 0.287123 0.252395 0.079 Uiso 1 1 calc R U . . .
C1W C 1.1605(6) 0.3794(3) 0.2156(3) 0.0651(13) Uani 1 1 d . . . . .
H1WA H 1.196045 0.361606 0.163177 0.098 Uiso 1 1 calc R U . . .
H1WB H 1.236266 0.391736 0.240268 0.098 Uiso 1 1 calc R U . . .
H1WC H 1.077264 0.439497 0.204062 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O3 1.8847(17) . ?
Cu1 O2 1.8968(16) . ?
Cu1 N1 1.912(2) . ?
Cu1 N2 1.915(2) . ?
Mn1 O9 2.1472(17) . ?
Mn1 O3 2.1832(17) . ?
Mn1 N3 2.184(2) . ?
Mn1 O2 2.1900(17) . ?
Mn1 N5 2.228(2) 2_666 ?
O1 C3 1.373(3) . ?
O1 C2 1.446(3) . ?
O2 C8 1.323(3) . ?
O3 C18 1.319(3) . ?
O4 C17 1.379(3) . ?
O4 C19 1.439(3) . ?
O9 H9OA 0.807(10) . ?
O9 H9OB 0.805(10) . ?
N1 C9 1.283(3) . ?
N1 C10 1.470(3) . ?
N2 C12 1.281(3) . ?
N2 C11 1.477(3) . ?
N3 N4 1.178(3) . ?
N4 N5 1.173(3) . ?
C1 C2 1.516(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.379(3) . ?
C3 C8 1.419(3) . ?
C4 C5 1.403(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(3) . ?
C7 C9 1.455(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.539(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.456(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.412(3) . ?
C13 C14 1.413(3) . ?
C14 C15 1.373(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(3) . ?
C19 C20 1.505(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cu2 O6 1.8971(17) . ?
Cu2 O7 1.9047(17) . ?
Cu2 N6 1.934(2) . ?
Cu2 N7 1.946(2) . ?
O5 C23 1.372(3) . ?
O5 C22 1.435(3) . ?
O6 C28 1.311(3) . ?
O7 C38 1.307(3) . ?
O8 C37 1.362(3) . ?
O8 C39 1.439(3) . ?
N6 C29 1.281(4) . ?
N6 C30 1.471(3) . ?
N7 C32 1.284(4) . ?
N7 C31 1.472(3) . ?
C21 C22 1.512(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.380(3) . ?
C23 C28 1.425(3) . ?
C24 C25 1.410(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.421(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.418(3) . ?
C27 C29 1.448(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.521(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.438(4) . ?
C32 H32 0.9500 . ?
C33 C38 1.416(3) . ?
C33 C34 1.423(4) . ?
C34 C35 1.368(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.434(3) . ?
C39 C40 1.493(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cl1 O12' 1.356(8) . ?
Cl1 O11 1.416(5) . ?
Cl1 O10 1.419(2) . ?
Cl1 O13 1.453(5) . ?
Cl1 O11' 1.460(9) . ?
Cl1 O12 1.464(5) . ?
Cl1 O13' 1.468(10) . ?
O1W C1W 1.455(6) . ?
O1W H1OW 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?

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
O3 Cu1 O2 82.76(7) . . ?
O3 Cu1 N1 176.90(8) . . ?
O2 Cu1 N1 94.90(8) . . ?
O3 Cu1 N2 95.56(8) . . ?
O2 Cu1 N2 178.20(8) . . ?
N1 Cu1 N2 86.81(9) . . ?
O9 Mn1 O3 93.24(7) . . ?
O9 Mn1 N3 91.76(7) . . ?
O3 Mn1 N3 146.83(8) . . ?
O9 Mn1 O2 97.51(7) . . ?
O3 Mn1 O2 69.73(6) . . ?
N3 Mn1 O2 141.79(8) . . ?
O9 Mn1 N5 174.53(9) . 2_666 ?
O3 Mn1 N5 85.28(8) . 2_666 ?
N3 Mn1 N5 86.65(8) . 2_666 ?
O2 Mn1 N5 86.94(8) . 2_666 ?
C3 O1 C2 118.04(19) . . ?
C8 O2 Cu1 125.43(15) . . ?
C8 O2 Mn1 130.55(14) . . ?
Cu1 O2 Mn1 103.30(7) . . ?
C18 O3 Cu1 126.12(15) . . ?
C18 O3 Mn1 129.48(15) . . ?
Cu1 O3 Mn1 103.97(8) . . ?
C17 O4 C19 119.1(2) . . ?
Mn1 O9 H9OA 115(2) . . ?
Mn1 O9 H9OB 113(2) . . ?
H9OA O9 H9OB 106.0(16) . . ?
C9 N1 C10 122.0(2) . . ?
C9 N1 Cu1 125.29(17) . . ?
C10 N1 Cu1 112.69(16) . . ?
C12 N2 C11 121.7(2) . . ?
C12 N2 Cu1 125.37(17) . . ?
C11 N2 Cu1 112.79(16) . . ?
N4 N3 Mn1 116.99(16) . . ?
N5 N4 N3 177.2(3) . . ?
N4 N5 Mn1 145.2(2) . 2_666 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 112.6(2) . . ?
O1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O1 C2 H2AB 109.1 . . ?
C1 C2 H2AB 109.1 . . ?
H2A C2 H2AB 107.8 . . ?
O1 C3 C4 125.7(2) . . ?
O1 C3 C8 113.4(2) . . ?
C4 C3 C8 120.9(2) . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 C9 123.6(2) . . ?
C6 C7 C9 117.5(2) . . ?
O2 C8 C7 124.0(2) . . ?
O2 C8 C3 117.0(2) . . ?
C7 C8 C3 119.0(2) . . ?
N1 C9 C7 124.6(2) . . ?
N1 C9 H9 117.7 . . ?
C7 C9 H9 117.7 . . ?
N1 C10 C11 109.0(2) . . ?
N1 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N1 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C10 109.49(19) . . ?
N2 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C13 125.2(2) . . ?
N2 C12 H12 117.4 . . ?
C13 C12 H12 117.4 . . ?
C18 C13 C14 119.2(2) . . ?
C18 C13 C12 123.2(2) . . ?
C14 C13 C12 117.6(2) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O4 C17 C16 125.6(2) . . ?
O4 C17 C18 113.2(2) . . ?
C16 C17 C18 121.2(2) . . ?
O3 C18 C13 124.4(2) . . ?
O3 C18 C17 116.8(2) . . ?
C13 C18 C17 118.7(2) . . ?
O4 C19 C20 112.4(2) . . ?
O4 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
O4 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 Cu2 O7 88.68(7) . . ?
O6 Cu2 N6 94.05(9) . . ?
O7 Cu2 N6 174.15(8) . . ?
O6 Cu2 N7 172.42(9) . . ?
O7 Cu2 N7 93.08(9) . . ?
N6 Cu2 N7 84.89(10) . . ?
C23 O5 C22 118.19(19) . . ?
C28 O6 Cu2 126.52(15) . . ?
C38 O7 Cu2 127.22(16) . . ?
C37 O8 C39 117.26(19) . . ?
C29 N6 C30 120.3(2) . . ?
C29 N6 Cu2 126.52(18) . . ?
C30 N6 Cu2 113.16(19) . . ?
C32 N7 C31 120.3(2) . . ?
C32 N7 Cu2 126.60(19) . . ?
C31 N7 Cu2 113.02(19) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C21 106.6(2) . . ?
O5 C22 H22A 110.4 . . ?
C21 C22 H22A 110.4 . . ?
O5 C22 H22B 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
O5 C23 C24 125.0(2) . . ?
O5 C23 C28 113.3(2) . . ?
C24 C23 C28 121.7(2) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.3(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 C29 122.6(2) . . ?
C26 C27 C29 117.4(2) . . ?
O6 C28 C27 125.4(2) . . ?
O6 C28 C23 117.6(2) . . ?
C27 C28 C23 117.1(2) . . ?
N6 C29 C27 124.8(2) . . ?
N6 C29 H29 117.6 . . ?
C27 C29 H29 117.6 . . ?
N6 C30 C31 109.0(2) . . ?
N6 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N6 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
N7 C31 C30 108.5(2) . . ?
N7 C31 H31A 110.0 . . ?
C30 C31 H31A 110.0 . . ?
N7 C31 H31B 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
N7 C32 C33 125.4(2) . . ?
N7 C32 H32 117.3 . . ?
C33 C32 H32 117.3 . . ?
C38 C33 C34 119.7(3) . . ?
C38 C33 C32 122.3(2) . . ?
C34 C33 C32 118.0(2) . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O8 C37 C36 125.1(2) . . ?
O8 C37 C38 113.4(2) . . ?
C36 C37 C38 121.5(2) . . ?
O7 C38 C33 125.4(2) . . ?
O7 C38 C37 117.2(2) . . ?
C33 C38 C37 117.4(2) . . ?
O8 C39 C40 108.2(2) . . ?
O8 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O8 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O12' Cl1 O10 121.7(4) . . ?
O11 Cl1 O10 117.5(2) . . ?
O11 Cl1 O13 108.3(3) . . ?
O10 Cl1 O13 103.7(2) . . ?
O12' Cl1 O11' 109.4(5) . . ?
O10 Cl1 O11' 99.6(3) . . ?
O11 Cl1 O12 111.3(3) . . ?
O10 Cl1 O12 107.1(2) . . ?
O13 Cl1 O12 108.3(3) . . ?
O12' Cl1 O13' 117.0(6) . . ?
O10 Cl1 O13' 105.8(3) . . ?
O11' Cl1 O13' 99.7(5) . . ?
C1W O1W H1OW 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?

_refine_diff_density_max         1.953
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol /diethyleter'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I06YB74B_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc291h62
_database_code_depnum_ccdc_archive 'CCDC 2116593'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1DT04074J 2022
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H80 Cu4 Mn2 N20 Na2 O18, 2(Cl O4)'
_chemical_formula_sum            'C74 H80 Cl2 Cu4 Mn2 N20 Na2 O26'
_chemical_formula_weight         2146.50

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3500(6)
_cell_length_b                   13.0272(7)
_cell_length_c                   13.9308(7)
_cell_angle_alpha                107.897(2)
_cell_angle_beta                 91.793(2)
_cell_angle_gamma                94.147(2)
_cell_volume                     2123.85(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    1.435
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70556
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12847
_reflns_number_gt                11702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+2.2269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12847
_refine_ls_number_parameters     618
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Na1 Na 0.19189(5) 0.38233(5) 0.78904(5) 0.01945(13) Uani 1 1 d . . . . .
Cu1 Cu 0.44467(2) 0.31393(2) 0.75354(2) 0.01748(5) Uani 1 1 d . . . . .
O1 O 0.09802(10) 0.18053(10) 0.70837(10) 0.0234(2) Uani 1 1 d . . . . .
O2 O 0.30230(9) 0.24303(9) 0.72280(9) 0.0202(2) Uani 1 1 d . . . . .
O3 O 0.37736(9) 0.44098(9) 0.81865(9) 0.0187(2) Uani 1 1 d . . . . .
O4 O 0.25009(10) 0.58972(10) 0.89447(9) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.51450(12) 0.18937(12) 0.67783(12) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.59040(11) 0.37833(12) 0.79908(12) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.16566(14) 0.10074(14) 0.66974(13) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.13270(16) -0.00718(15) 0.62629(17) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.057839 -0.031505 0.622621 0.040 Uiso 1 1 calc R U . . .
C3 C 0.20934(18) -0.08172(16) 0.5873(2) 0.0399(5) Uani 1 1 d . . . . .
H3 H 0.186291 -0.156300 0.557293 0.048 Uiso 1 1 calc R U . . .
C4 C 0.31695(17) -0.04684(15) 0.59242(16) 0.0316(4) Uani 1 1 d . . . . .
H4 H 0.368016 -0.097626 0.564791 0.038 Uiso 1 1 calc R U . . .
C5 C 0.35388(14) 0.06327(14) 0.63805(13) 0.0226(3) Uani 1 1 d . . . . .
C6 C 0.27799(13) 0.13967(13) 0.67838(12) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.46877(15) 0.09314(15) 0.63998(14) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.514139 0.037101 0.610915 0.029 Uiso 1 1 calc R U . . .
C8 C 0.63126(15) 0.21373(16) 0.67091(15) 0.0279(4) Uani 1 1 d . . . . .
H8A H 0.643853 0.239969 0.612275 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.669887 0.147707 0.661960 0.033 Uiso 1 1 calc R U . . .
C9 C 0.67308(14) 0.30040(15) 0.76810(15) 0.0272(3) Uani 1 1 d . . . . .
H9A H 0.687274 0.266948 0.821664 0.033 Uiso 1 1 calc R U . . .
H9AB H 0.741979 0.337952 0.757176 0.033 Uiso 1 1 calc R U . . .
C10 C 0.61477(13) 0.47112(14) 0.86556(13) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.688844 0.489335 0.889048 0.026 Uiso 1 1 calc R U . . .
C11 C -0.01523(15) 0.14806(17) 0.70712(17) 0.0321(4) Uani 1 1 d . . . . .
H11A H -0.043517 0.113693 0.637154 0.048 Uiso 1 1 calc R U . . .
H11B H -0.054436 0.211755 0.738126 0.048 Uiso 1 1 calc R U . . .
H11C H -0.025377 0.096473 0.745231 0.048 Uiso 1 1 calc R U . . .
C12 C 0.53860(13) 0.54993(14) 0.90744(13) 0.0202(3) Uani 1 1 d . . . . .
C13 C 0.58013(14) 0.64883(15) 0.97890(13) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.655647 0.660353 0.997938 0.028 Uiso 1 1 calc R U . . .
C14 C 0.51341(15) 0.72844(15) 1.02123(13) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.542710 0.794529 1.068978 0.031 Uiso 1 1 calc R U . . .
C15 C 0.40113(14) 0.71184(14) 0.99364(13) 0.0226(3) Uani 1 1 d . . . . .
H15 H 0.355038 0.767601 1.021469 0.027 Uiso 1 1 calc R U . . .
C16 C 0.35813(13) 0.61476(13) 0.92629(12) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.42520(13) 0.53022(13) 0.88123(12) 0.0174(3) Uani 1 1 d . . . . .
C18 C 0.17417(14) 0.65784(15) 0.95265(13) 0.0237(3) Uani 1 1 d . . . . .
H18A H 0.188919 0.731660 0.949572 0.035 Uiso 1 1 calc R U . . .
H18B H 0.181570 0.658397 1.023062 0.035 Uiso 1 1 calc R U . . .
H18C H 0.100052 0.630088 0.925155 0.035 Uiso 1 1 calc R U . . .
Cu2 Cu 0.27914(2) 0.64430(2) 0.70990(2) 0.01776(5) Uani 1 1 d . . . . .
Mn2 Mn 0.05118(2) 0.50712(2) 0.62140(2) 0.01966(6) Uani 1 1 d . . . . .
O5 O 0.12289(10) 0.32439(11) 0.53723(10) 0.0250(2) Uani 1 1 d . . . . .
O6 O 0.22887(9) 0.49802(10) 0.64295(9) 0.0193(2) Uani 1 1 d . . . . .
O7 O 0.12842(10) 0.66382(10) 0.71312(9) 0.0230(2) Uani 1 1 d . . . . .
O9 O -0.07918(11) 0.64849(13) 0.71391(11) 0.0315(3) Uani 1 1 d . . . . .
N3 N 0.43081(11) 0.62275(12) 0.69566(11) 0.0192(2) Uani 1 1 d . . . . .
N4 N 0.32565(14) 0.79352(12) 0.77472(13) 0.0285(3) Uani 1 1 d . . . . .
N5 N 0.01486(12) 0.43708(13) 0.73867(11) 0.0242(3) Uani 1 1 d . . . . .
N6 N -0.04386(11) 0.46506(12) 0.80624(11) 0.0199(3) Uani 1 1 d . . . . .
N7 N -0.10104(13) 0.49020(15) 0.87239(12) 0.0294(3) Uani 1 1 d . . . . .
N8 N -0.09041(11) 0.44325(14) 0.51695(12) 0.0257(3) Uani 1 1 d . . . . .
N9 N -0.17803(12) 0.39845(13) 0.51931(12) 0.0246(3) Uani 1 1 d . . . . .
N10 N -0.26307(14) 0.35552(17) 0.51776(17) 0.0398(4) Uani 1 1 d . . . . .
C19 C 0.05916(17) 0.22579(16) 0.48590(16) 0.0313(4) Uani 1 1 d . . . . .
H19A H 0.067787 0.207697 0.413047 0.047 Uiso 1 1 calc R U . . .
H19B H -0.017552 0.234467 0.499618 0.047 Uiso 1 1 calc R U . . .
H19C H 0.083464 0.167451 0.509784 0.047 Uiso 1 1 calc R U . . .
C20 C 0.23345(13) 0.32504(13) 0.52949(12) 0.0194(3) Uani 1 1 d . . . . .
C21 C 0.28828(16) 0.24043(14) 0.47322(13) 0.0242(3) Uani 1 1 d . . . . .
H21 H 0.249419 0.174207 0.434622 0.029 Uiso 1 1 calc R U . . .
C22 C 0.40127(16) 0.25296(15) 0.47352(14) 0.0273(4) Uani 1 1 d . . . . .
H22 H 0.439490 0.194543 0.435477 0.033 Uiso 1 1 calc R U . . .
C23 C 0.45803(14) 0.34878(15) 0.52816(13) 0.0237(3) Uani 1 1 d . . . . .
H23 H 0.535043 0.355990 0.527035 0.028 Uiso 1 1 calc R U . . .
C24 C 0.40347(12) 0.43689(13) 0.58608(12) 0.0181(3) Uani 1 1 d . . . . .
C25 C 0.28929(12) 0.42418(13) 0.58802(11) 0.0166(3) Uani 1 1 d . . . . .
C26 C 0.46860(12) 0.53565(14) 0.64223(12) 0.0193(3) Uani 1 1 d . . . . .
H26 H 0.545333 0.535651 0.639077 0.023 Uiso 1 1 calc R U . . .
C27 C 0.50216(14) 0.71821(14) 0.75442(14) 0.0247(3) Uani 1 1 d . . . . .
H27A H 0.569388 0.723277 0.718651 0.030 Uiso 1 1 calc R U . . .
H27B H 0.522818 0.711354 0.821281 0.030 Uiso 1 1 calc R U . . .
C28 C 0.44272(18) 0.81970(16) 0.7681(2) 0.0379(5) Uani 1 1 d . . . . .
H28A H 0.471654 0.876686 0.830480 0.045 Uiso 1 1 calc R U . . .
H28B H 0.454283 0.847362 0.710142 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2637(2) 0.86814(16) 0.8148(2) 0.0401(5) Uani 1 1 d . . . . .
H29 H 0.297240 0.939052 0.846538 0.048 Uiso 1 1 calc R U . . .
C30 C 0.14618(19) 0.85244(16) 0.81528(18) 0.0353(5) Uani 1 1 d . . . . .
C31 C 0.0908(3) 0.94245(19) 0.8680(2) 0.0529(7) Uani 1 1 d . . . . .
H31 H 0.131210 1.008839 0.903774 0.063 Uiso 1 1 calc R U . . .
C32 C -0.0202(2) 0.9351(2) 0.8683(2) 0.0534(8) Uani 1 1 d . . . . .
H32 H -0.056117 0.996694 0.903350 0.064 Uiso 1 1 calc R U . . .
C33 C -0.0812(2) 0.83804(19) 0.81753(18) 0.0403(5) Uani 1 1 d . . . . .
H33 H -0.158326 0.833588 0.817892 0.048 Uiso 1 1 calc R U . . .
C34 C -0.02907(16) 0.74843(16) 0.76675(14) 0.0283(4) Uani 1 1 d . . . . .
C35 C 0.08553(15) 0.75382(15) 0.76421(13) 0.0248(3) Uani 1 1 d . . . . .
C36 C -0.19470(16) 0.6336(2) 0.71940(17) 0.0400(5) Uani 1 1 d . . . . .
H36A H -0.229941 0.682917 0.690042 0.060 Uiso 1 1 calc R U . . .
H36B H -0.212608 0.649046 0.790209 0.060 Uiso 1 1 calc R U . . .
H36C H -0.220536 0.558631 0.681718 0.060 Uiso 1 1 calc R U . . .
O8 O 0.13030(13) 0.35766(12) 0.93625(11) 0.0324(3) Uani 1 1 d . . . . .
H8O H 0.115903 0.408399 0.986977 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1088(2) 0.25791(19) 0.95497(17) 0.0414(5) Uani 1 1 d . . . . .
H37A H 0.030276 0.237837 0.947559 0.062 Uiso 1 1 calc R U . . .
H37B H 0.135570 0.264730 1.023812 0.062 Uiso 1 1 calc R U . . .
H37C H 0.145691 0.201850 0.906530 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.68960(5) 0.01382(4) 0.81944(5) 0.04410(15) Uani 1 1 d . . . . .
O10 O 0.58674(15) 0.05922(13) 0.82247(19) 0.0576(6) Uani 1 1 d . . . . .
O11 O 0.7683(8) 0.1027(7) 0.8561(8) 0.0498(15) Uani 0.5 1 d . U P A 1
O12 O 0.6911(4) -0.0514(4) 0.7282(4) 0.0674(7) Uani 0.5 1 d . U P A 1
O13 O 0.6876(3) -0.0533(3) 0.8905(4) 0.0542(7) Uani 0.5 1 d . U P A 1
O11' O 0.7711(9) 0.0826(7) 0.8830(8) 0.0533(16) Uani 0.5 1 d . U P A 2
O12' O 0.7456(4) -0.0008(4) 0.7117(4) 0.0706(8) Uani 0.5 1 d . U P A 2
O13' O 0.6827(3) -0.0960(4) 0.8108(4) 0.0612(7) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Na1 O8 2.3140(15) . ?
Na1 O2 2.3262(13) . ?
Na1 O3 2.3440(13) . ?
Na1 N5 2.4937(16) . ?
Na1 O1 2.6795(14) . ?
Na1 O4 2.6809(14) . ?
Na1 O6 2.9096(14) . ?
Na1 Cu1 3.3185(7) . ?
Na1 Mn2 3.6885(7) . ?
Cu1 O3 1.8912(12) . ?
Cu1 O2 1.8981(12) . ?
Cu1 N1 1.9227(15) . ?
Cu1 N2 1.9309(14) . ?
O1 C1 1.370(2) . ?
O1 C11 1.430(2) . ?
O2 C6 1.3054(19) . ?
O3 C17 1.3062(19) . ?
O4 C16 1.3764(19) . ?
O4 C18 1.432(2) . ?
N1 C7 1.281(2) . ?
N1 C8 1.466(2) . ?
N2 C10 1.285(2) . ?
N2 C9 1.472(2) . ?
C1 C2 1.374(2) . ?
C1 C6 1.431(2) . ?
C2 C3 1.405(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(2) . ?
C5 C7 1.441(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C12 1.444(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.414(2) . ?
C12 C17 1.421(2) . ?
C13 C14 1.371(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.426(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cu2 O6 1.8939(12) . ?
Cu2 O7 1.8969(12) . ?
Cu2 N4 1.9109(16) . ?
Cu2 N3 1.9213(14) . ?
Mn2 N5 2.1460(15) . ?
Mn2 O7 2.1791(13) . ?
Mn2 N8 2.1803(15) . ?
Mn2 O6 2.2221(11) . ?
Mn2 N8 2.2686(15) 2_566 ?
O5 C20 1.373(2) . ?
O5 C19 1.426(2) . ?
O6 C25 1.3247(18) . ?
O7 C35 1.328(2) . ?
O9 C34 1.373(3) . ?
O9 C36 1.434(2) . ?
N3 C26 1.280(2) . ?
N3 C27 1.471(2) . ?
N4 C29 1.281(3) . ?
N4 C28 1.474(3) . ?
N5 N6 1.189(2) . ?
N6 N7 1.159(2) . ?
N8 N9 1.198(2) . ?
N9 N10 1.150(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.378(2) . ?
C20 C25 1.413(2) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(2) . ?
C24 C26 1.451(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.452(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.408(3) . ?
C30 C31 1.415(3) . ?
C31 C32 1.367(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O8 C37 1.411(3) . ?
O8 H8O 0.8400 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl1 O12 1.295(5) . ?
Cl1 O11' 1.388(10) . ?
Cl1 O13' 1.394(4) . ?
Cl1 O11 1.410(10) . ?
Cl1 O10 1.4359(18) . ?
Cl1 O13 1.509(4) . ?
Cl1 O12' 1.636(6) . ?

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
O8 Na1 O2 105.87(5) . . ?
O8 Na1 O3 107.43(6) . . ?
O2 Na1 O3 67.62(4) . . ?
O8 Na1 N5 94.09(6) . . ?
O2 Na1 N5 136.49(6) . . ?
O3 Na1 N5 141.85(6) . . ?
O8 Na1 O1 82.18(5) . . ?
O2 Na1 O1 61.48(4) . . ?
O3 Na1 O1 128.80(5) . . ?
N5 Na1 O1 84.25(5) . . ?
O8 Na1 O4 88.21(5) . . ?
O2 Na1 O4 128.79(5) . . ?
O3 Na1 O4 61.20(4) . . ?
N5 Na1 O4 89.21(5) . . ?
O1 Na1 O4 167.94(5) . . ?
O8 Na1 O6 155.78(5) . . ?
O2 Na1 O6 97.90(4) . . ?
O3 Na1 O6 77.21(4) . . ?
N5 Na1 O6 71.01(4) . . ?
O1 Na1 O6 114.01(4) . . ?
O4 Na1 O6 73.02(4) . . ?
O8 Na1 Cu1 111.21(5) . . ?
O2 Na1 Cu1 33.86(3) . . ?
O3 Na1 Cu1 33.78(3) . . ?
N5 Na1 Cu1 154.43(4) . . ?
O1 Na1 Cu1 95.28(3) . . ?
O4 Na1 Cu1 94.99(3) . . ?
O6 Na1 Cu1 86.10(3) . . ?
O8 Na1 Mn2 127.03(5) . . ?
O2 Na1 Mn2 120.42(4) . . ?
O3 Na1 Mn2 112.74(4) . . ?
N5 Na1 Mn2 34.18(4) . . ?
O1 Na1 Mn2 97.56(3) . . ?
O4 Na1 Mn2 82.41(3) . . ?
O6 Na1 Mn2 37.04(2) . . ?
Cu1 Na1 Mn2 121.46(2) . . ?
O3 Cu1 O2 86.59(5) . . ?
O3 Cu1 N1 175.16(6) . . ?
O2 Cu1 N1 94.30(6) . . ?
O3 Cu1 N2 94.53(6) . . ?
O2 Cu1 N2 172.60(6) . . ?
N1 Cu1 N2 85.19(6) . . ?
O3 Cu1 Na1 43.57(4) . . ?
O2 Cu1 Na1 43.06(4) . . ?
N1 Cu1 Na1 136.95(5) . . ?
N2 Cu1 Na1 137.86(5) . . ?
C1 O1 C11 117.27(14) . . ?
C1 O1 Na1 116.82(10) . . ?
C11 O1 Na1 125.82(11) . . ?
C6 O2 Cu1 125.95(11) . . ?
C6 O2 Na1 130.93(10) . . ?
Cu1 O2 Na1 103.08(5) . . ?
C17 O3 Cu1 126.27(10) . . ?
C17 O3 Na1 129.65(10) . . ?
Cu1 O3 Na1 102.65(5) . . ?
C16 O4 C18 116.81(13) . . ?
C16 O4 Na1 116.17(10) . . ?
C18 O4 Na1 121.45(10) . . ?
C7 N1 C8 121.49(16) . . ?
C7 N1 Cu1 125.82(13) . . ?
C8 N1 Cu1 112.62(12) . . ?
C10 N2 C9 120.60(15) . . ?
C10 N2 Cu1 125.33(12) . . ?
C9 N2 Cu1 112.67(11) . . ?
O1 C1 C2 125.18(16) . . ?
O1 C1 C6 113.55(14) . . ?
C2 C1 C6 121.27(16) . . ?
C1 C2 C3 120.24(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.94(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.31(18) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.64(16) . . ?
C4 C5 C7 117.68(16) . . ?
C6 C5 C7 122.67(15) . . ?
O2 C6 C5 125.23(15) . . ?
O2 C6 C1 117.20(14) . . ?
C5 C6 C1 117.58(15) . . ?
N1 C7 C5 125.10(16) . . ?
N1 C7 H7 117.5 . . ?
C5 C7 H7 117.5 . . ?
N1 C8 C9 107.91(15) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8AB 110.1 . . ?
C9 C8 H8AB 110.1 . . ?
H8A C8 H8AB 108.4 . . ?
N2 C9 C8 108.58(14) . . ?
N2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N2 C9 H9AB 110.0 . . ?
C8 C9 H9AB 110.0 . . ?
H9A C9 H9AB 108.4 . . ?
N2 C10 C12 125.26(15) . . ?
N2 C10 H10 117.4 . . ?
C12 C10 H10 117.4 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.86(16) . . ?
C13 C12 C10 117.59(15) . . ?
C17 C12 C10 122.53(15) . . ?
C14 C13 C12 121.21(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.76(16) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.11(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O4 C16 C15 125.01(15) . . ?
O4 C16 C17 113.49(14) . . ?
C15 C16 C17 121.49(15) . . ?
O3 C17 C12 125.26(15) . . ?
O3 C17 C16 117.24(14) . . ?
C12 C17 C16 117.50(14) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 Cu2 O7 83.13(5) . . ?
O6 Cu2 N4 177.85(6) . . ?
O7 Cu2 N4 95.20(7) . . ?
O6 Cu2 N3 95.41(5) . . ?
O7 Cu2 N3 175.60(6) . . ?
N4 Cu2 N3 86.15(7) . . ?
N5 Mn2 O7 99.49(6) . . ?
N5 Mn2 N8 101.05(6) . . ?
O7 Mn2 N8 138.48(6) . . ?
N5 Mn2 O6 92.51(5) . . ?
O7 Mn2 O6 69.69(4) . . ?
N8 Mn2 O6 143.98(5) . . ?
N5 Mn2 N8 171.89(6) . 2_566 ?
O7 Mn2 N8 87.72(6) . 2_566 ?
N8 Mn2 N8 75.45(6) . 2_566 ?
O6 Mn2 N8 86.51(5) . 2_566 ?
N5 Mn2 Na1 40.76(4) . . ?
O7 Mn2 Na1 88.48(4) . . ?
N8 Mn2 Na1 129.43(5) . . ?
O6 Mn2 Na1 52.07(3) . . ?
N8 Mn2 Na1 136.72(4) 2_566 . ?
C20 O5 C19 117.16(15) . . ?
C25 O6 Cu2 124.64(10) . . ?
C25 O6 Mn2 127.38(10) . . ?
Cu2 O6 Mn2 102.46(5) . . ?
C25 O6 Na1 93.12(9) . . ?
Cu2 O6 Na1 110.32(5) . . ?
Mn2 O6 Na1 90.89(4) . . ?
C35 O7 Cu2 125.27(12) . . ?
C35 O7 Mn2 130.74(12) . . ?
Cu2 O7 Mn2 103.96(5) . . ?
C34 O9 C36 116.93(16) . . ?
C26 N3 C27 122.08(14) . . ?
C26 N3 Cu2 125.17(12) . . ?
C27 N3 Cu2 112.74(11) . . ?
C29 N4 C28 120.80(18) . . ?
C29 N4 Cu2 125.73(16) . . ?
C28 N4 Cu2 113.30(13) . . ?
N6 N5 Mn2 129.56(13) . . ?
N6 N5 Na1 113.88(11) . . ?
Mn2 N5 Na1 105.06(6) . . ?
N7 N6 N5 178.55(19) . . ?
N9 N8 Mn2 136.39(13) . . ?
N9 N8 Mn2 118.86(12) . 2_566 ?
Mn2 N8 Mn2 104.55(6) . 2_566 ?
N10 N9 N8 177.3(2) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 125.92(16) . . ?
O5 C20 C25 112.58(14) . . ?
C21 C20 C25 121.49(15) . . ?
C20 C21 C22 119.32(17) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.75(16) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.92(16) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.75(15) . . ?
C25 C24 C26 123.26(14) . . ?
C23 C24 C26 117.98(14) . . ?
O6 C25 C24 124.89(15) . . ?
O6 C25 C20 116.36(14) . . ?
C24 C25 C20 118.74(14) . . ?
N3 C26 C24 125.15(14) . . ?
N3 C26 H26 117.4 . . ?
C24 C26 H26 117.4 . . ?
N3 C27 C28 109.37(15) . . ?
N3 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
N3 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N4 C28 C27 109.29(15) . . ?
N4 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N4 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N4 C29 C30 124.9(2) . . ?
N4 C29 H29 117.5 . . ?
C30 C29 H29 117.5 . . ?
C35 C30 C31 119.1(2) . . ?
C35 C30 C29 123.38(17) . . ?
C31 C30 C29 117.5(2) . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O9 C34 C33 125.6(2) . . ?
O9 C34 C35 113.40(15) . . ?
C33 C34 C35 121.0(2) . . ?
O7 C35 C30 124.52(17) . . ?
O7 C35 C34 116.74(18) . . ?
C30 C35 C34 118.75(17) . . ?
O9 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O8 Na1 126.56(13) . . ?
C37 O8 H8O 109.5 . . ?
Na1 O8 H8O 124.0 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O11' Cl1 O13' 118.9(3) . . ?
O12 Cl1 O11 120.7(5) . . ?
O12 Cl1 O10 104.5(2) . . ?
O11' Cl1 O10 114.0(4) . . ?
O13' Cl1 O10 114.64(19) . . ?
O11 Cl1 O10 105.8(4) . . ?
O12 Cl1 O13 107.9(3) . . ?
O11 Cl1 O13 109.5(3) . . ?
O10 Cl1 O13 107.54(18) . . ?
O11' Cl1 O12' 98.7(5) . . ?
O13' Cl1 O12' 95.1(3) . . ?
O10 Cl1 O12' 112.2(2) . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I06ZB127_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2202466'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-08-19 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 Cl Cu N2 Na O9'
_chemical_formula_sum            'C21 H26 Cl Cu N2 Na O9'
_chemical_formula_weight         572.42

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0671(4)
_cell_length_b                   21.2492(9)
_cell_length_c                   14.0782(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.285(2)
_cell_angle_gamma                90
_cell_volume                     2348.70(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prsim
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.118
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48547
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7197
_reflns_number_gt                5650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+2.2982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7197
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.35363(3) 0.50328(2) 0.64077(2) 0.01268(6) Uani 1 1 d . . . . .
Cl1 Cl 0.59930(5) 0.73829(2) 0.71570(3) 0.01477(9) Uani 1 1 d . . . . .
Na1 Na 0.24453(9) 0.64197(3) 0.71304(5) 0.01572(15) Uani 1 1 d . . . . .
O1 O 0.41926(17) 0.63196(6) 0.89402(9) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.39480(17) 0.54951(6) 0.75836(9) 0.0164(3) Uani 1 1 d . . . . .
O3 O 0.21550(16) 0.57235(6) 0.58426(9) 0.0147(3) Uani 1 1 d . . . . .
O4 O 0.05017(17) 0.67664(6) 0.54174(9) 0.0160(3) Uani 1 1 d . . . . .
O5 O 0.6785(2) 0.69448(8) 0.66129(12) 0.0318(4) Uani 1 1 d . . . . .
O6 O 0.66657(18) 0.72855(7) 0.81841(10) 0.0205(3) Uani 1 1 d . . . . .
O7 O 0.6333(2) 0.80147(7) 0.68984(11) 0.0273(3) Uani 1 1 d . . . . .
O8 O 0.41772(17) 0.72782(8) 0.69122(11) 0.0255(3) Uani 1 1 d . . . . .
O9 O -0.01013(18) 0.63973(7) 0.76105(11) 0.0234(3) Uani 1 1 d . . . . .
H90 H -0.090914 0.664563 0.739222 0.028 Uiso 1 1 calc R U . . .
N1 N 0.5093(2) 0.43696(7) 0.69461(12) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.32255(19) 0.45801(7) 0.51927(12) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.3138(3) 0.73227(10) 0.92462(16) 0.0220(4) Uani 1 1 d . . . . .
H1A H 0.346402 0.750362 0.867503 0.033 Uiso 1 1 calc R U . . .
H1B H 0.316844 0.765112 0.973859 0.033 Uiso 1 1 calc R U . . .
H1C H 0.198405 0.714963 0.905067 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4362(3) 0.68074(9) 0.96665(14) 0.0186(4) Uani 1 1 d . . . . .
H2A H 0.554325 0.697077 0.982906 0.022 Uiso 1 1 calc R U . . .
H2B H 0.409245 0.663970 1.026950 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5321(2) 0.58293(9) 0.91455(13) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.6528(2) 0.57497(10) 1.00056(14) 0.0185(4) Uani 1 1 d . . . . .
H4 H 0.661967 0.605007 1.051486 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7624(2) 0.52264(10) 1.01334(15) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.845994 0.517584 1.072516 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7484(2) 0.47890(10) 0.94028(14) 0.0189(4) Uani 1 1 d . . . . .
H6 H 0.822939 0.443697 0.949299 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6241(2) 0.48549(9) 0.85140(13) 0.0152(3) Uani 1 1 d . . . . .
C8 C 0.5136(2) 0.53827(9) 0.83769(13) 0.0144(3) Uani 1 1 d . . . . .
C9 C 0.6121(2) 0.43682(9) 0.77966(14) 0.0166(4) Uani 1 1 d . . . . .
H9 H 0.685815 0.401635 0.796044 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4992(3) 0.38216(9) 0.63016(14) 0.0183(4) Uani 1 1 d . . . . .
H10A H 0.419737 0.350673 0.646593 0.022 Uiso 1 1 calc R U . . .
H10B H 0.612864 0.362377 0.639211 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4364(2) 0.40325(9) 0.52399(14) 0.0177(4) Uani 1 1 d . . . . .
H11A H 0.534830 0.414600 0.496518 0.021 Uiso 1 1 calc R U . . .
H11B H 0.374351 0.368307 0.484706 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2197(2) 0.47352(9) 0.43819(14) 0.0159(4) Uani 1 1 d . . . . .
H12 H 0.209099 0.445124 0.385006 0.019 Uiso 1 1 calc R U . . .
C13 C 0.1196(2) 0.53036(9) 0.42159(13) 0.0148(3) Uani 1 1 d . . . . .
C14 C 0.0154(2) 0.54002(10) 0.32666(14) 0.0186(4) Uani 1 1 d . . . . .
H14 H 0.008069 0.508085 0.278646 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0743(3) 0.59455(10) 0.30342(14) 0.0206(4) Uani 1 1 d . . . . .
H15 H -0.143345 0.600284 0.239582 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0648(2) 0.64237(9) 0.37389(14) 0.0182(4) Uani 1 1 d . . . . .
H16 H -0.125307 0.680641 0.357117 0.022 Uiso 1 1 calc R U . . .
C17 C 0.0325(2) 0.63353(9) 0.46728(13) 0.0140(3) Uani 1 1 d . . . . .
C18 C 0.1267(2) 0.57704(8) 0.49390(13) 0.0129(3) Uani 1 1 d . . . . .
C19 C -0.0487(2) 0.73373(9) 0.52198(15) 0.0175(4) Uani 1 1 d . . . . .
H19A H -0.170941 0.724433 0.515930 0.021 Uiso 1 1 calc R U . . .
H19B H -0.034960 0.752763 0.460069 0.021 Uiso 1 1 calc R U . . .
C20 C 0.0145(3) 0.77835(10) 0.60554(16) 0.0224(4) Uani 1 1 d . . . . .
H20A H 0.134789 0.787974 0.609953 0.034 Uiso 1 1 calc R U . . .
H20B H 0.001897 0.758801 0.666553 0.034 Uiso 1 1 calc R U . . .
H20C H -0.052225 0.817305 0.594517 0.034 Uiso 1 1 calc R U . . .
C21 C -0.0365(3) 0.61018(10) 0.84723(16) 0.0236(4) Uani 1 1 d . . . . .
H21A H -0.118857 0.575854 0.829263 0.035 Uiso 1 1 calc R U . . .
H21B H -0.080508 0.641125 0.886834 0.035 Uiso 1 1 calc R U . . .
H21C H 0.071783 0.593242 0.884857 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O2 1.8877(13) . ?
Cu1 O3 1.9031(13) . ?
Cu1 N1 1.9237(16) . ?
Cu1 N2 1.9280(16) . ?
Cu1 Na1 3.3025(8) . ?
Cl1 O7 1.4339(15) . ?
Cl1 O6 1.4378(14) . ?
Cl1 O8 1.4429(14) . ?
Cl1 O5 1.4448(16) . ?
Na1 O9 2.3060(16) . ?
Na1 O3 2.3097(15) . ?
Na1 O2 2.3197(15) . ?
Na1 O8 2.3604(17) . ?
Na1 O1 2.6216(15) . ?
Na1 O4 2.6607(15) . ?
O1 C3 1.370(2) . ?
O1 C2 1.440(2) . ?
O2 C8 1.316(2) . ?
O3 C18 1.313(2) . ?
O4 C17 1.375(2) . ?
O4 C19 1.443(2) . ?
O9 C21 1.425(2) . ?
O9 H90 0.8400 . ?
N1 C9 1.290(2) . ?
N1 C10 1.467(2) . ?
N2 C12 1.290(2) . ?
N2 C11 1.474(2) . ?
C1 C2 1.502(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.379(3) . ?
C3 C8 1.421(3) . ?
C4 C5 1.406(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(3) . ?
C7 C9 1.433(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.531(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.442(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.413(3) . ?
C13 C14 1.421(3) . ?
C14 C15 1.366(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.424(2) . ?
C19 C20 1.506(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 Cu1 O3 86.18(5) . . ?
O2 Cu1 N1 93.92(6) . . ?
O3 Cu1 N1 175.08(7) . . ?
O2 Cu1 N2 176.92(7) . . ?
O3 Cu1 N2 93.99(6) . . ?
N1 Cu1 N2 85.65(7) . . ?
O2 Cu1 Na1 43.20(4) . . ?
O3 Cu1 Na1 43.00(4) . . ?
N1 Cu1 Na1 136.76(5) . . ?
N2 Cu1 Na1 136.80(5) . . ?
O7 Cl1 O6 109.88(9) . . ?
O7 Cl1 O8 109.05(10) . . ?
O6 Cl1 O8 110.24(9) . . ?
O7 Cl1 O5 109.57(11) . . ?
O6 Cl1 O5 109.26(9) . . ?
O8 Cl1 O5 108.82(10) . . ?
O9 Na1 O3 106.28(6) . . ?
O9 Na1 O2 110.26(6) . . ?
O3 Na1 O2 68.03(5) . . ?
O9 Na1 O8 130.38(6) . . ?
O3 Na1 O8 110.43(6) . . ?
O2 Na1 O8 113.76(6) . . ?
O9 Na1 O1 91.70(5) . . ?
O3 Na1 O1 130.22(5) . . ?
O2 Na1 O1 62.21(5) . . ?
O8 Na1 O1 89.26(5) . . ?
O9 Na1 O4 83.81(5) . . ?
O3 Na1 O4 62.20(5) . . ?
O2 Na1 O4 130.22(5) . . ?
O8 Na1 O4 84.90(5) . . ?
O1 Na1 O4 167.57(5) . . ?
O9 Na1 Cu1 112.97(5) . . ?
O3 Na1 Cu1 34.19(3) . . ?
O2 Na1 Cu1 33.85(3) . . ?
O8 Na1 Cu1 116.23(5) . . ?
O1 Na1 Cu1 96.04(4) . . ?
O4 Na1 Cu1 96.38(4) . . ?
C3 O1 C2 116.57(14) . . ?
C3 O1 Na1 116.71(11) . . ?
C2 O1 Na1 125.02(11) . . ?
C8 O2 Cu1 126.65(12) . . ?
C8 O2 Na1 128.32(12) . . ?
Cu1 O2 Na1 102.95(6) . . ?
C18 O3 Cu1 126.90(12) . . ?
C18 O3 Na1 130.28(12) . . ?
Cu1 O3 Na1 102.82(6) . . ?
C17 O4 C19 117.22(14) . . ?
C17 O4 Na1 116.28(10) . . ?
C19 O4 Na1 126.29(11) . . ?
Cl1 O8 Na1 133.38(9) . . ?
C21 O9 Na1 125.17(12) . . ?
C21 O9 H90 109.5 . . ?
Na1 O9 H90 123.3 . . ?
C9 N1 C10 120.32(16) . . ?
C9 N1 Cu1 126.12(13) . . ?
C10 N1 Cu1 113.53(12) . . ?
C12 N2 C11 120.57(16) . . ?
C12 N2 Cu1 125.71(13) . . ?
C11 N2 Cu1 113.65(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 107.36(15) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 125.42(17) . . ?
O1 C3 C8 113.51(15) . . ?
C4 C3 C8 121.06(17) . . ?
C3 C4 C5 120.38(19) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.93(18) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.93(18) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.52(18) . . ?
C8 C7 C9 122.45(16) . . ?
C6 C7 C9 118.00(17) . . ?
O2 C8 C7 124.87(17) . . ?
O2 C8 C3 116.96(16) . . ?
C7 C8 C3 118.16(16) . . ?
N1 C9 C7 125.24(17) . . ?
N1 C9 H9 117.4 . . ?
C7 C9 H9 117.4 . . ?
N1 C10 C11 109.30(15) . . ?
N1 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N1 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C10 109.76(15) . . ?
N2 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C13 125.43(17) . . ?
N2 C12 H12 117.3 . . ?
C13 C12 H12 117.3 . . ?
C18 C13 C14 119.57(17) . . ?
C18 C13 C12 122.87(16) . . ?
C14 C13 C12 117.51(17) . . ?
C15 C14 C13 120.96(18) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.18(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.96(18) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O4 C17 C16 124.91(17) . . ?
O4 C17 C18 113.93(15) . . ?
C16 C17 C18 121.16(17) . . ?
O3 C18 C13 124.59(16) . . ?
O3 C18 C17 117.28(16) . . ?
C13 C18 C17 118.13(16) . . ?
O4 C19 C20 107.81(15) . . ?
O4 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O4 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.088


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol /diethyleter'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I06ZB114A_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2202467'
loop_
_audit_author_name
_audit_author_address
'Merce Fomt-Bardia'
;Centre Cientif Tecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C49 H60 Cu2 Mn N4 O9), 4(Cl O4), 2(C H2 Cl2), C H4 O'
_chemical_formula_sum            'C101 H128 Cl8 Cu4 Mn2 N8 O35'
_chemical_formula_weight         2661.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.2722(6)
_cell_length_b                   14.5327(7)
_cell_length_c                   17.2926(8)
_cell_angle_alpha                101.148(2)
_cell_angle_beta                 100.531(2)
_cell_angle_gamma                111.062(2)
_cell_volume                     2714.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9740
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30.54

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.279
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92517
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             32768
_reflns_number_gt                27736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+2.5254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(12)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         32768
_refine_ls_number_parameters     1463
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1328
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1A Cu 0.67737(6) 0.42325(5) 0.82533(4) 0.02304(14) Uani 1 1 d . . . . .
Cu2A Cu 0.80939(6) 0.84291(5) 0.73085(4) 0.02481(15) Uani 1 1 d . . . . .
Mn1A Mn 0.71728(7) 0.63669(6) 0.78634(5) 0.02256(17) Uani 1 1 d . . . . .
O1A O 0.7078(4) 0.7409(3) 0.9218(2) 0.0240(8) Uani 1 1 d . . . . .
O2A O 0.6900(4) 0.5553(3) 0.8773(2) 0.0245(8) Uani 1 1 d . . . . .
O3A O 0.6843(4) 0.4779(3) 0.7342(2) 0.0257(8) Uani 1 1 d . . . . .
O4A O 0.6808(4) 0.5730(4) 0.6238(2) 0.0279(9) Uani 1 1 d . . . . .
O5A O 0.9425(4) 0.6548(3) 0.8660(3) 0.0264(8) Uani 1 1 d . . . . .
O6A O 0.8764(4) 0.7593(3) 0.7782(2) 0.0226(8) Uani 1 1 d . . . . .
O7A O 0.6649(4) 0.7477(4) 0.7449(2) 0.0259(8) Uani 1 1 d . . . . .
O8A O 0.4984(4) 0.5901(4) 0.7608(3) 0.0374(11) Uani 1 1 d . . . . .
N1A N 0.6875(4) 0.3793(4) 0.9230(3) 0.0259(9) Uani 1 1 d . . . . .
N2A N 0.6529(4) 0.2872(4) 0.7686(3) 0.0260(10) Uani 1 1 d . . . . .
N3A N 0.9543(5) 0.9248(4) 0.7063(3) 0.0314(11) Uani 1 1 d . . . . .
N4A N 0.7258(6) 0.9007(5) 0.6615(3) 0.0344(13) Uani 1 1 d . . . . .
C1A C 0.5633(6) 0.8182(6) 0.9285(4) 0.0322(13) Uani 1 1 d . . . . .
H1AA H 0.513849 0.775638 0.873020 0.048 Uiso 1 1 calc R U . . .
H1AB H 0.557110 0.884610 0.938759 0.048 Uiso 1 1 calc R U . . .
H1AC H 0.533982 0.783256 0.968521 0.048 Uiso 1 1 calc R U . . .
C2A C 0.6927(6) 0.8351(5) 0.9367(4) 0.0274(12) Uani 1 1 d . . . . .
H2AA H 0.722642 0.872179 0.897324 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.742443 0.878738 0.992654 0.033 Uiso 1 1 calc R U . . .
C3A C 0.6931(5) 0.6881(5) 0.9806(3) 0.0225(10) Uani 1 1 d . . . . .
C4A C 0.6915(5) 0.7275(5) 1.0589(3) 0.0228(11) Uani 1 1 d . . . . .
H4A H 0.697387 0.795723 1.076175 0.027 Uiso 1 1 calc R U . . .
C5A C 0.6811(5) 0.6662(5) 1.1138(3) 0.0265(12) Uani 1 1 d . . . . .
H5A H 0.677321 0.692229 1.167580 0.032 Uiso 1 1 calc R U . . .
C6A C 0.6764(5) 0.5710(5) 1.0896(4) 0.0248(11) Uani 1 1 d . . . . .
H6A H 0.671706 0.531245 1.127503 0.030 Uiso 1 1 calc R U . . .
C7A C 0.6784(5) 0.5282(5) 1.0098(3) 0.0219(10) Uani 1 1 d . . . . .
C8A C 0.6865(5) 0.5871(4) 0.9543(3) 0.0204(10) Uani 1 1 d . . . . .
C9A C 0.6828(5) 0.4269(4) 0.9920(4) 0.0260(11) Uani 1 1 d . . . . .
H9A H 0.682090 0.394337 1.034606 0.031 Uiso 1 1 calc R U . . .
C10A C 0.7056(5) 0.2819(4) 0.9089(4) 0.0282(10) Uani 1 1 d . . . . .
H10A H 0.792990 0.300172 0.910753 0.034 Uiso 1 1 calc R U . . .
C11A C 0.6774(6) 0.2221(5) 0.9711(4) 0.0351(14) Uani 1 1 d . . . . .
H11A H 0.592339 0.204968 0.972773 0.042 Uiso 1 1 calc R U . . .
H11B H 0.731683 0.264077 1.026413 0.042 Uiso 1 1 calc R U . . .
C12A C 0.6971(6) 0.1221(5) 0.9450(4) 0.0381(14) Uani 1 1 d . . . . .
H12A H 0.784533 0.140414 0.950493 0.046 Uiso 1 1 calc R U . . .
H12B H 0.672903 0.079926 0.982620 0.046 Uiso 1 1 calc R U . . .
C13A C 0.6255(6) 0.0592(4) 0.8582(4) 0.0364(13) Uani 1 1 d . . . . .
H13A H 0.537617 0.034397 0.853895 0.044 Uiso 1 1 calc R U . . .
H13B H 0.644567 -0.001516 0.843955 0.044 Uiso 1 1 calc R U . . .
C14A C 0.6551(6) 0.1229(5) 0.7964(4) 0.0321(13) Uani 1 1 d . . . . .
H14A H 0.741458 0.143449 0.796983 0.039 Uiso 1 1 calc R U . . .
H14B H 0.604099 0.081104 0.740270 0.039 Uiso 1 1 calc R U . . .
C15A C 0.6298(5) 0.2173(4) 0.8214(3) 0.0265(10) Uani 1 1 d . . . . .
H15A H 0.542240 0.193523 0.820462 0.032 Uiso 1 1 calc R U . . .
C16A C 0.6458(5) 0.2571(4) 0.6927(4) 0.0274(11) Uani 1 1 d . . . . .
H16A H 0.633712 0.187708 0.671495 0.033 Uiso 1 1 calc R U . . .
C17A C 0.6547(6) 0.3193(5) 0.6363(4) 0.0270(12) Uani 1 1 d . . . . .
C18A C 0.6407(6) 0.2715(6) 0.5538(4) 0.0365(15) Uani 1 1 d . . . . .
H18A H 0.630202 0.201785 0.538391 0.044 Uiso 1 1 calc R U . . .
C19A C 0.6420(7) 0.3226(6) 0.4959(4) 0.0415(17) Uani 1 1 d . . . . .
H19A H 0.632252 0.288044 0.440867 0.050 Uiso 1 1 calc R U . . .
C20A C 0.6572(6) 0.4250(5) 0.5156(4) 0.0330(13) Uani 1 1 d . . . . .
H20A H 0.658473 0.459758 0.474331 0.040 Uiso 1 1 calc R U . . .
C21A C 0.6707(6) 0.4760(5) 0.5961(4) 0.0270(12) Uani 1 1 d . . . . .
C22A C 0.6706(5) 0.4238(5) 0.6585(3) 0.0250(11) Uani 1 1 d . . . . .
C23A C 0.6942(6) 0.6340(5) 0.5665(4) 0.0296(12) Uani 1 1 d . . . . .
H23A H 0.677152 0.694512 0.586844 0.035 Uiso 1 1 calc R U . . .
H23B H 0.634016 0.592647 0.512929 0.035 Uiso 1 1 calc R U . . .
C24A C 0.8204(7) 0.6701(6) 0.5548(4) 0.0350(14) Uani 1 1 d . . . . .
H24A H 0.834413 0.610512 0.529306 0.053 Uiso 1 1 calc R U . . .
H24B H 0.880530 0.707181 0.608221 0.053 Uiso 1 1 calc R U . . .
H24C H 0.828009 0.715833 0.519407 0.053 Uiso 1 1 calc R U . . .
C25A C 0.9872(7) 0.5074(6) 0.8843(5) 0.0389(15) Uani 1 1 d . . . . .
H25A H 0.911138 0.462470 0.842078 0.058 Uiso 1 1 calc R U . . .
H25B H 1.001980 0.472098 0.925395 0.058 Uiso 1 1 calc R U . . .
H25C H 1.054485 0.524254 0.859057 0.058 Uiso 1 1 calc R U . . .
C26A C 0.9781(6) 0.6057(5) 0.9255(4) 0.0300(12) Uani 1 1 d . . . . .
H26A H 0.917731 0.589562 0.957276 0.036 Uiso 1 1 calc R U . . .
H26B H 1.057674 0.653803 0.964207 0.036 Uiso 1 1 calc R U . . .
C27A C 1.0319(5) 0.7154(4) 0.8375(3) 0.0228(10) Uani 1 1 d . . . . .
C28A C 1.1491(5) 0.7232(5) 0.8520(4) 0.0255(11) Uani 1 1 d . . . . .
H28A H 1.173881 0.683800 0.883454 0.031 Uiso 1 1 calc R U . . .
C29A C 1.2321(5) 0.7893(5) 0.8202(4) 0.0257(11) Uani 1 1 d . . . . .
H29A H 1.313214 0.794665 0.830685 0.031 Uiso 1 1 calc R U . . .
C30A C 1.1971(5) 0.8467(5) 0.7739(3) 0.0249(11) Uani 1 1 d . . . . .
H30A H 1.253484 0.890130 0.751651 0.030 Uiso 1 1 calc R U . . .
C31A C 1.0766(5) 0.8404(4) 0.7597(3) 0.0223(10) Uani 1 1 d . . . . .
C32A C 0.9915(5) 0.7727(4) 0.7900(3) 0.0215(10) Uani 1 1 d . . . . .
C33A C 1.0519(6) 0.9117(5) 0.7179(4) 0.0291(12) Uani 1 1 d . . . . .
H33A H 1.114222 0.951701 0.697730 0.035 Uiso 1 1 calc R U . . .
C34A C 0.9367(7) 1.0066(5) 0.6737(4) 0.0396(15) Uani 1 1 d . . . . .
H34A H 0.942000 1.060231 0.721947 0.047 Uiso 1 1 calc R U . . .
C35A C 1.0288(9) 1.0611(8) 0.6331(6) 0.057(2) Uani 1 1 d . . . . .
H35A H 1.028395 1.011448 0.584852 0.069 Uiso 1 1 calc R U . . .
H35B H 1.110985 1.092192 0.671902 0.069 Uiso 1 1 calc R U . . .
C36A C 0.9971(9) 1.1458(7) 0.6059(6) 0.062(2) Uani 1 1 d . . . . .
H36A H 1.010546 1.200842 0.655011 0.074 Uiso 1 1 calc R U . . .
H36B H 1.052019 1.176442 0.573647 0.074 Uiso 1 1 calc R U . . .
C37A C 0.8662(10) 1.1041(8) 0.5544(5) 0.059(3) Uani 1 1 d . . . . .
H37A H 0.848637 1.161736 0.541625 0.071 Uiso 1 1 calc R U . . .
H37B H 0.855899 1.055881 0.501862 0.071 Uiso 1 1 calc R U . . .
C38A C 0.7757(9) 1.0490(7) 0.5968(5) 0.052(2) Uani 1 1 d . . . . .
H38A H 0.692334 1.019843 0.559742 0.062 Uiso 1 1 calc R U . . .
H38B H 0.779491 1.098074 0.646738 0.062 Uiso 1 1 calc R U . . .
C39A C 0.8067(7) 0.9623(5) 0.6198(4) 0.0371(13) Uani 1 1 d . . . . .
H39A H 0.801790 0.914522 0.567975 0.044 Uiso 1 1 calc R U . . .
C40A C 0.6096(7) 0.8741(7) 0.6426(4) 0.0404(18) Uani 1 1 d . . . . .
H40A H 0.579243 0.909736 0.609906 0.048 Uiso 1 1 calc R U . . .
C41A C 0.5201(7) 0.7946(7) 0.6664(4) 0.0364(16) Uani 1 1 d . . . . .
C42A C 0.3953(8) 0.7753(8) 0.6372(4) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.373869 0.818383 0.608377 0.060 Uiso 1 1 calc R U . . .
C43A C 0.3071(7) 0.6965(8) 0.6501(4) 0.050(2) Uani 1 1 d . . . . .
H43A H 0.224500 0.685627 0.631165 0.060 Uiso 1 1 calc R U . . .
C44A C 0.3362(6) 0.6318(7) 0.6904(4) 0.045(2) Uani 1 1 d . . . . .
H44A H 0.273965 0.575440 0.698176 0.054 Uiso 1 1 calc R U . . .
C45A C 0.4589(6) 0.6503(6) 0.7200(4) 0.0371(16) Uani 1 1 d . . . . .
C46A C 0.5521(6) 0.7340(6) 0.7118(4) 0.0323(15) Uani 1 1 d . . . . .
C47A C 0.4106(6) 0.5029(6) 0.7791(5) 0.0458(19) Uani 1 1 d . . . . .
H47A H 0.342024 0.519891 0.788555 0.055 Uiso 1 1 calc R U . . .
H47B H 0.450459 0.494051 0.830622 0.055 Uiso 1 1 calc R U . . .
C48A C 0.3606(6) 0.4022(4) 0.7128(4) 0.0369(12) Uani 1 1 d . . . . .
H48A H 0.312178 0.407291 0.663355 0.055 Uiso 1 1 calc R U . . .
H48B H 0.309347 0.347117 0.731817 0.055 Uiso 1 1 calc R U . . .
H48C H 0.427980 0.386781 0.700181 0.055 Uiso 1 1 calc R U . . .
Cl1A Cl 1.04631(14) 1.27595(12) 0.86248(10) 0.0339(3) Uani 1 1 d . . . . .
O9A O 1.0352(10) 1.3152(7) 0.9409(4) 0.091(3) Uani 1 1 d . . . . .
O10A O 1.1563(5) 1.3448(5) 0.8535(5) 0.0582(17) Uani 1 1 d . . . . .
O11A O 1.0490(5) 1.1762(4) 0.8564(4) 0.0522(14) Uani 1 1 d . . . . .
O12A O 0.9482(5) 1.2695(5) 0.7996(4) 0.0548(15) Uani 1 1 d . . . . .
Cl2A Cl 0.64017(15) 0.76999(18) 0.38584(12) 0.0488(5) Uani 1 1 d . . . . .
O13A O 0.7643(5) 0.8272(4) 0.4229(3) 0.0433(13) Uani 1 1 d . . . . .
O14A O 0.5468(10) 0.7725(10) 0.4128(8) 0.043(3) Uani 0.5 1 d . . P A 1
O14' O 0.5945(9) 0.8385(9) 0.4467(6) 0.043(2) Uani 0.5 1 d . . P A 2
O15A O 0.6088(6) 0.7779(7) 0.3038(4) 0.087(3) Uani 1 1 d . . . . .
O16' O 0.5904(11) 0.6782(8) 0.3939(6) 0.043(2) Uani 0.5 1 d . . P A 2
O16A O 0.6315(12) 0.6572(9) 0.3762(9) 0.045(3) Uani 0.5 1 d . . P A 1
Cu1B Cu 0.32705(6) 0.37604(5) 0.17371(4) 0.02058(13) Uani 1 1 d . . . . .
Cu2B Cu 0.19929(6) -0.03888(5) 0.27316(4) 0.02211(14) Uani 1 1 d . . . . .
Mn2B Mn 0.28494(7) 0.16365(6) 0.21349(5) 0.02090(16) Uani 1 1 d . . . . .
O1B O 0.3293(4) 0.2309(3) 0.3780(2) 0.0264(8) Uani 1 1 d . . . . .
O2B O 0.3125(4) 0.3211(3) 0.2646(2) 0.0192(7) Uani 1 1 d . . . . .
O3B O 0.3168(4) 0.2443(3) 0.1225(2) 0.0233(8) Uani 1 1 d . . . . .
O4B O 0.2870(4) 0.0565(3) 0.0752(2) 0.0236(8) Uani 1 1 d . . . . .
O5B O 0.5035(4) 0.2136(4) 0.2404(3) 0.0380(11) Uani 1 1 d D . . . .
O6B O 0.3409(4) 0.0548(4) 0.2538(3) 0.0273(9) Uani 1 1 d . . . . .
O7B O 0.1308(3) 0.0459(3) 0.2297(2) 0.0206(7) Uani 1 1 d . . . . .
O8B O 0.0588(4) 0.1418(3) 0.1371(2) 0.0210(7) Uani 1 1 d . . . . .
N1B N 0.3152(4) 0.5003(3) 0.2230(3) 0.0203(8) Uani 1 1 d . . . . .
N2B N 0.3541(4) 0.4320(4) 0.0836(3) 0.0234(9) Uani 1 1 d . . . . .
N3B N 0.2843(5) -0.1051(4) 0.3291(3) 0.0290(11) Uani 1 1 d . . . . .
N4B N 0.0686(5) -0.1031(4) 0.3175(3) 0.0243(9) Uani 1 1 d . . . . .
C1B C 0.1874(7) 0.1439(5) 0.4506(4) 0.0337(13) Uani 1 1 d . . . . .
H1BA H 0.125455 0.115467 0.397699 0.051 Uiso 1 1 calc R U . . .
H1BB H 0.183099 0.205687 0.481977 0.051 Uiso 1 1 calc R U . . .
H1BC H 0.173150 0.092678 0.481375 0.051 Uiso 1 1 calc R U . . .
C2B C 0.3124(6) 0.1714(5) 0.4364(4) 0.0305(13) Uani 1 1 d . . . . .
H2BA H 0.375226 0.211490 0.489134 0.037 Uiso 1 1 calc R U . . .
H2BB H 0.322961 0.107581 0.415883 0.037 Uiso 1 1 calc R U . . .
C3B C 0.3402(5) 0.3308(4) 0.4036(3) 0.0216(10) Uani 1 1 d . . . . .
C4B C 0.3615(6) 0.3844(5) 0.4838(3) 0.0277(12) Uani 1 1 d . . . . .
H4B H 0.369422 0.352314 0.526253 0.033 Uiso 1 1 calc R U . . .
C5B C 0.3716(6) 0.4856(5) 0.5031(4) 0.0294(12) Uani 1 1 d . . . . .
H5B H 0.385552 0.522032 0.558338 0.035 Uiso 1 1 calc R U . . .
C6B C 0.3614(6) 0.5321(5) 0.4423(4) 0.0262(11) Uani 1 1 d . . . . .
H6B H 0.368320 0.600914 0.455606 0.031 Uiso 1 1 calc R U . . .
C7B C 0.3406(5) 0.4788(4) 0.3597(3) 0.0217(10) Uani 1 1 d . . . . .
C8B C 0.3312(5) 0.3771(4) 0.3401(3) 0.0181(9) Uani 1 1 d . . . . .
C9B C 0.3257(5) 0.5333(4) 0.2990(3) 0.0227(10) Uani 1 1 d . . . . .
H9B H 0.323520 0.598437 0.317517 0.027 Uiso 1 1 calc R U . . .
C10B C 0.2934(4) 0.5535(4) 0.1607(3) 0.0214(8) Uani 1 1 d . . . . .
H10B H 0.206382 0.516180 0.127947 0.026 Uiso 1 1 calc R U . . .
C11B C 0.3185(5) 0.6657(4) 0.1927(4) 0.0265(11) Uani 1 1 d . . . . .
H11C H 0.404825 0.705140 0.224355 0.032 Uiso 1 1 calc R U . . .
H11D H 0.267464 0.673193 0.229606 0.032 Uiso 1 1 calc R U . . .
C12B C 0.2901(6) 0.7070(4) 0.1206(4) 0.0324(11) Uani 1 1 d . . . . .
H12C H 0.307283 0.780692 0.141127 0.039 Uiso 1 1 calc R U . . .
H12D H 0.202798 0.669626 0.090849 0.039 Uiso 1 1 calc R U . . .
C13B C 0.3662(6) 0.6945(5) 0.0619(4) 0.0326(12) Uani 1 1 d . . . . .
H13C H 0.453135 0.737410 0.090264 0.039 Uiso 1 1 calc R U . . .
H13D H 0.343483 0.719087 0.014428 0.039 Uiso 1 1 calc R U . . .
C14B C 0.3478(6) 0.5826(4) 0.0312(4) 0.0261(11) Uani 1 1 d . . . . .
H14C H 0.263396 0.540905 -0.003340 0.031 Uiso 1 1 calc R U . . .
H14D H 0.403465 0.578156 -0.002731 0.031 Uiso 1 1 calc R U . . .
C15B C 0.3724(5) 0.5406(4) 0.1032(3) 0.0242(9) Uani 1 1 d . . . . .
H15B H 0.459201 0.582576 0.135228 0.029 Uiso 1 1 calc R U . . .
C16B C 0.3557(5) 0.3813(4) 0.0140(3) 0.0240(10) Uani 1 1 d . . . . .
H16B H 0.367392 0.416815 -0.026582 0.029 Uiso 1 1 calc R U . . .
C17B C 0.3413(5) 0.2761(4) -0.0080(3) 0.0233(10) Uani 1 1 d . . . . .
C18B C 0.3444(5) 0.2349(5) -0.0872(3) 0.0259(11) Uani 1 1 d . . . . .
H18B H 0.358306 0.276944 -0.123183 0.031 Uiso 1 1 calc R U . . .
C19B C 0.3272(5) 0.1316(5) -0.1140(3) 0.0249(11) Uani 1 1 d . . . . .
H19B H 0.327582 0.103841 -0.168314 0.030 Uiso 1 1 calc R U . . .
C20B C 0.3097(5) 0.0702(5) -0.0609(3) 0.0243(11) Uani 1 1 d . . . . .
H20B H 0.299888 0.000886 -0.078572 0.029 Uiso 1 1 calc R U . . .
C21B C 0.3067(5) 0.1106(4) 0.0182(3) 0.0189(9) Uani 1 1 d . . . . .
C22B C 0.3205(5) 0.2126(4) 0.0462(3) 0.0210(10) Uani 1 1 d . . . . .
C23B C 0.3044(5) -0.0386(4) 0.0618(4) 0.0249(11) Uani 1 1 d . . . . .
H23C H 0.254922 -0.083596 0.006145 0.030 Uiso 1 1 calc R U . . .
H23D H 0.275235 -0.074757 0.101832 0.030 Uiso 1 1 calc R U . . .
C24B C 0.4362(6) -0.0205(5) 0.0703(4) 0.0309(13) Uani 1 1 d . . . . .
H24D H 0.445432 -0.084807 0.069986 0.046 Uiso 1 1 calc R U . . .
H24E H 0.487187 0.031749 0.122107 0.046 Uiso 1 1 calc R U . . .
H24F H 0.461106 0.003232 0.024477 0.046 Uiso 1 1 calc R U . . .
C25B C 0.6374(9) 0.2637(8) 0.1632(6) 0.069(2) Uani 1 1 d D U . . .
H25D H 0.572926 0.229700 0.111469 0.104 Uiso 1 1 calc R U . . .
H25E H 0.666807 0.213980 0.179495 0.104 Uiso 1 1 calc R U . . .
H25F H 0.704589 0.320259 0.156049 0.104 Uiso 1 1 calc R U . . .
C26B C 0.5901(7) 0.3038(6) 0.2262(6) 0.0513(19) Uani 1 1 d D U . . .
H26C H 0.549228 0.346390 0.207455 0.062 Uiso 1 1 calc R U . . .
H26D H 0.656167 0.346260 0.276921 0.062 Uiso 1 1 calc R U . . .
C27B C 0.5485(6) 0.1564(5) 0.2793(4) 0.0314(13) Uani 1 1 d . . . . .
C28B C 0.6687(6) 0.1760(6) 0.3102(4) 0.0392(17) Uani 1 1 d . . . . .
H28B H 0.730550 0.232754 0.302537 0.047 Uiso 1 1 calc R U . . .
C29B C 0.6997(6) 0.1133(8) 0.3521(4) 0.047(2) Uani 1 1 d . . . . .
H29B H 0.782817 0.127028 0.373092 0.056 Uiso 1 1 calc R U . . .
C30B C 0.6114(7) 0.0316(8) 0.3638(4) 0.047(2) Uani 1 1 d . . . . .
H30B H 0.634547 -0.009744 0.393912 0.056 Uiso 1 1 calc R U . . .
C31B C 0.4856(7) 0.0070(7) 0.3319(4) 0.0385(17) Uani 1 1 d . . . . .
C32B C 0.4554(6) 0.0707(5) 0.2890(4) 0.0290(13) Uani 1 1 d . . . . .
C33B C 0.4015(7) -0.0760(6) 0.3504(4) 0.0370(15) Uani 1 1 d . . . . .
H33B H 0.432889 -0.113319 0.380693 0.044 Uiso 1 1 calc R U . . .
C34B C 0.1988(6) -0.1911(4) 0.3506(3) 0.0296(11) Uani 1 1 d . . . . .
H34B H 0.154653 -0.249635 0.299534 0.035 Uiso 1 1 calc R U . . .
C35B C 0.2525(7) -0.2315(5) 0.4162(4) 0.0341(14) Uani 1 1 d . . . . .
H35C H 0.312708 -0.255256 0.398726 0.041 Uiso 1 1 calc R U . . .
H35D H 0.294798 -0.175605 0.468140 0.041 Uiso 1 1 calc R U . . .
C36B C 0.1533(8) -0.3193(6) 0.4298(4) 0.0412(16) Uani 1 1 d . . . . .
H36C H 0.188914 -0.343292 0.473766 0.049 Uiso 1 1 calc R U . . .
H36D H 0.115906 -0.377205 0.379024 0.049 Uiso 1 1 calc R U . . .
C37B C 0.0558(8) -0.2881(6) 0.4537(5) 0.0483(18) Uani 1 1 d . . . . .
H37C H 0.090304 -0.237935 0.508739 0.058 Uiso 1 1 calc R U . . .
H37D H -0.011370 -0.349359 0.456673 0.058 Uiso 1 1 calc R U . . .
C38B C 0.0055(8) -0.2406(6) 0.3925(4) 0.0404(16) Uani 1 1 d . . . . .
H38C H -0.041386 -0.294160 0.339837 0.048 Uiso 1 1 calc R U . . .
H38D H -0.050467 -0.214075 0.413587 0.048 Uiso 1 1 calc R U . . .
C39B C 0.1057(6) -0.1540(4) 0.3782(3) 0.0300(11) Uani 1 1 d . . . . .
H39B H 0.149021 -0.100050 0.431961 0.036 Uiso 1 1 calc R U . . .
C40B C -0.0367(6) -0.0984(5) 0.3019(3) 0.0258(11) Uani 1 1 d . . . . .
H40B H -0.095841 -0.135158 0.325943 0.031 Uiso 1 1 calc R U . . .
C41B C -0.0683(5) -0.0389(4) 0.2489(3) 0.0213(10) Uani 1 1 d . . . . .
C42B C -0.1899(5) -0.0502(5) 0.2311(4) 0.0240(11) Uani 1 1 d . . . . .
H42B H -0.244845 -0.093382 0.254280 0.029 Uiso 1 1 calc R U . . .
C43B C -0.2300(5) -0.0005(5) 0.1815(4) 0.0247(11) Uani 1 1 d . . . . .
H43C H -0.312794 -0.010332 0.169663 0.030 Uiso 1 1 calc R U . . .
C44B C -0.1501(5) 0.0654(4) 0.1473(3) 0.0230(10) Uani 1 1 d . . . . .
H44B H -0.178705 0.099561 0.112163 0.028 Uiso 1 1 calc R U . . .
C45B C -0.0289(5) 0.0801(4) 0.1655(3) 0.0187(9) Uani 1 1 d . . . . .
C46B C 0.0132(5) 0.0277(4) 0.2162(3) 0.0176(9) Uani 1 1 d . . . . .
C47B C 0.0252(5) 0.1977(5) 0.0834(3) 0.0235(11) Uani 1 1 d . . . . .
H47C H -0.052578 0.151045 0.042094 0.028 Uiso 1 1 calc R U . . .
H47D H 0.087733 0.218946 0.053806 0.028 Uiso 1 1 calc R U . . .
C48B C 0.0116(6) 0.2918(5) 0.1267(4) 0.0317(13) Uani 1 1 d . . . . .
H48D H -0.004924 0.328442 0.087208 0.048 Uiso 1 1 calc R U . . .
H48E H 0.086809 0.337024 0.169699 0.048 Uiso 1 1 calc R U . . .
H48F H -0.055909 0.270983 0.151468 0.048 Uiso 1 1 calc R U . . .
Cl1B Cl 0.35300(13) 0.04027(12) 0.62153(8) 0.0290(3) Uani 1 1 d . . . . .
O9B O 0.3683(6) 0.1457(5) 0.6227(5) 0.0640(18) Uani 1 1 d . . . . .
O10B O 0.4386(5) 0.0166(5) 0.5854(3) 0.0522(16) Uani 1 1 d . . . . .
O11B O 0.3737(5) 0.0345(4) 0.7043(3) 0.0395(11) Uani 1 1 d . . . . .
O12B O 0.2316(5) -0.0320(5) 0.5758(3) 0.0446(13) Uani 1 1 d . . . . .
Cl2B Cl -0.03545(13) -0.46567(11) 0.16431(8) 0.0281(3) Uani 1 1 d . . . . .
O13B O 0.0629(4) -0.4677(4) 0.2226(3) 0.0335(10) Uani 1 1 d . . . . .
O14B O -0.1480(5) -0.5341(4) 0.1718(4) 0.0447(12) Uani 1 1 d . . . . .
O15B O -0.0272(7) -0.4969(6) 0.0827(3) 0.068(2) Uani 1 1 d . . . . .
O16B O -0.0299(4) -0.3623(4) 0.1818(3) 0.0370(10) Uani 1 1 d . . . . .
Cl1W Cl 0.9997(3) 1.5310(3) 0.6661(3) 0.1014(11) Uani 1 1 d . . . . .
Cl2W Cl 1.0848(4) 1.3899(3) 0.5775(2) 0.1006(12) Uani 1 1 d . . . . .
C1W C 0.9808(14) 1.4095(11) 0.6381(15) 0.145(9) Uani 1 1 d . . . . .
H1WA H 0.895802 1.366677 0.604973 0.174 Uiso 1 1 calc R U . . .
H1WB H 0.994727 1.386272 0.687680 0.174 Uiso 1 1 calc R U . . .
Cl3W Cl 1.00524(18) 0.27235(14) 0.33895(12) 0.0456(4) Uani 1 1 d . . . . .
Cl4W Cl 0.9152(3) 0.4253(3) 0.4064(3) 0.0720(11) Uani 0.75 1 d . . P B 1
Cl4' Cl 0.9584(9) 0.4093(8) 0.4471(6) 0.055(2) Uani 0.25 1 d . . P B 2
C2W C 1.0347(7) 0.4032(6) 0.3725(5) 0.0425(16) Uani 1 1 d . . . . .
H2WA H 1.048121 0.434225 0.326959 0.051 Uiso 0.75 1 calc R U P B 1
H2WB H 1.110459 0.438294 0.417968 0.051 Uiso 0.75 1 calc R U P B 1
H2WC H 1.122955 0.445790 0.395713 0.051 Uiso 0.25 1 calc R U P B 2
H2WD H 1.003237 0.426932 0.326821 0.051 Uiso 0.25 1 calc R U P B 2
O1W O 0.0974(4) -0.1759(3) 0.1443(2) 0.0266(8) Uani 1 1 d . . . . .
H1WO H 0.061909 -0.232083 0.153712 0.032 Uiso 1 1 calc R U . . .
C3W C 0.0181(6) -0.1640(5) 0.0801(4) 0.0310(13) Uani 1 1 d . . . . .
H3WA H -0.004236 -0.219781 0.030217 0.046 Uiso 1 1 calc R U . . .
H3WB H 0.059017 -0.097800 0.069796 0.046 Uiso 1 1 calc R U . . .
H3WC H -0.055278 -0.166087 0.095927 0.046 Uiso 1 1 calc R U . . .
O2W O 0.8909(4) 0.9845(4) 0.8662(3) 0.0288(8) Uani 1 1 d . . . . .
H2WO H 0.922226 1.041870 0.857428 0.035 Uiso 1 1 calc R U . . .
C4W C 0.9792(6) 0.9714(5) 0.9241(4) 0.0330(13) Uani 1 1 d . . . . .
H4WA H 0.952123 0.898594 0.922040 0.050 Uiso 1 1 calc R U . . .
H4WB H 0.989200 1.011792 0.979294 0.050 Uiso 1 1 calc R U . . .
H4WC H 1.057051 0.994893 0.910588 0.050 Uiso 1 1 calc R U . . .
O3W O 0.5884(6) 0.5207(6) 0.2651(5) 0.085(2) Uani 1 1 d . . . . .
H3WO H 0.565617 0.566501 0.283517 0.101 Uiso 1 1 calc R U . . .
C5W C 0.7164(10) 0.5575(10) 0.2967(7) 0.086(3) Uani 1 1 d . . . . .
H5WA H 0.748201 0.522431 0.258233 0.129 Uiso 1 1 calc R U . . .
H5WB H 0.735131 0.543596 0.349679 0.129 Uiso 1 1 calc R U . . .
H5WC H 0.754161 0.631668 0.303977 0.129 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1A O2A 1.892(4) . ?
Cu1A O3A 1.899(4) . ?
Cu1A N1A 1.917(5) . ?
Cu1A N2A 1.918(5) . ?
Cu2A O7A 1.908(5) . ?
Cu2A O6A 1.918(4) . ?
Cu2A N3A 1.925(6) . ?
Cu2A N4A 1.937(5) . ?
Mn1A O7A 2.133(4) . ?
Mn1A O2A 2.148(4) . ?
Mn1A O3A 2.166(4) . ?
Mn1A O6A 2.169(4) . ?
Mn1A O8A 2.452(5) . ?
O1A C3A 1.388(7) . ?
O1A C2A 1.427(7) . ?
O2A C8A 1.337(6) . ?
O3A C22A 1.337(6) . ?
O4A C21A 1.350(8) . ?
O4A C23A 1.445(8) . ?
O5A C27A 1.376(7) . ?
O5A C26A 1.450(7) . ?
O6A C32A 1.326(7) . ?
O7A C46A 1.324(7) . ?
O8A C45A 1.385(10) . ?
O8A C47A 1.470(10) . ?
N1A C9A 1.280(8) . ?
N1A C10A 1.491(7) . ?
N2A C16A 1.277(8) . ?
N2A C15A 1.479(8) . ?
N3A C33A 1.266(8) . ?
N3A C34A 1.475(7) . ?
N4A C40A 1.293(10) . ?
N4A C39A 1.477(9) . ?
C1A C2A 1.493(9) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.371(7) . ?
C3A C8A 1.417(8) . ?
C4A C5A 1.415(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.343(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.408(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.398(8) . ?
C7A C9A 1.467(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.522(9) . ?
C10A C15A 1.531(8) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.553(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.508(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.552(9) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.514(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 1.0000 . ?
C16A C17A 1.447(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.410(8) . ?
C17A C22A 1.424(9) . ?
C18A C19A 1.357(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.394(11) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.395(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.433(9) . ?
C23A C24A 1.512(9) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.520(10) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.372(8) . ?
C27A C32A 1.423(8) . ?
C28A C29A 1.402(9) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.383(9) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.421(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.412(8) . ?
C31A C33A 1.457(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.503(10) . ?
C34A C39A 1.522(10) . ?
C34A H34A 1.0000 . ?
C35A C36A 1.546(10) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.520(14) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.516(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.541(10) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 1.0000 . ?
C40A C41A 1.465(12) . ?
C40A H40A 0.9500 . ?
C41A C46A 1.398(10) . ?
C41A C42A 1.425(10) . ?
C42A C43A 1.352(15) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.379(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.407(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.390(12) . ?
C47A C48A 1.511(10) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
Cl1A O9A 1.417(6) . ?
Cl1A O10A 1.419(6) . ?
Cl1A O12A 1.428(6) . ?
Cl1A O11A 1.446(5) . ?
Cl2A O16' 1.300(10) . ?
Cl2A O14A 1.323(10) . ?
Cl2A O13A 1.396(5) . ?
Cl2A O15A 1.438(6) . ?
Cl2A O16A 1.577(11) . ?
Cl2A O14' 1.620(10) . ?
Cu1B O3B 1.896(4) . ?
Cu1B O2B 1.903(4) . ?
Cu1B N1B 1.910(4) . ?
Cu1B N2B 1.920(5) . ?
Cu2B O7B 1.913(4) . ?
Cu2B N3B 1.914(5) . ?
Cu2B O6B 1.917(5) . ?
Cu2B N4B 1.919(5) . ?
Mn2B O6B 2.120(5) . ?
Mn2B O3B 2.148(4) . ?
Mn2B O7B 2.154(4) . ?
Mn2B O2B 2.165(4) . ?
Mn2B O5B 2.440(5) . ?
O1B C3B 1.383(7) . ?
O1B C2B 1.448(7) . ?
O2B C8B 1.330(6) . ?
O3B C22B 1.325(6) . ?
O4B C21B 1.378(7) . ?
O4B C23B 1.454(7) . ?
O5B C27B 1.364(9) . ?
O5B C26B 1.458(10) . ?
O6B C32B 1.341(7) . ?
O7B C46B 1.336(6) . ?
O8B C45B 1.368(6) . ?
O8B C47B 1.444(6) . ?
N1B C9B 1.275(7) . ?
N1B C10B 1.481(6) . ?
N2B C16B 1.292(7) . ?
N2B C15B 1.471(7) . ?
N3B C33B 1.301(9) . ?
N3B C34B 1.477(8) . ?
N4B C40B 1.299(8) . ?
N4B C39B 1.492(6) . ?
C1B C2B 1.519(10) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.380(7) . ?
C3B C8B 1.401(8) . ?
C4B C5B 1.399(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.365(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.416(7) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.407(8) . ?
C7B C9B 1.455(8) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.512(7) . ?
C10B C15B 1.541(7) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.524(8) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.527(8) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.528(8) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.517(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15B 1.0000 . ?
C16B C17B 1.439(8) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.397(7) . ?
C17B C22B 1.431(8) . ?
C18B C19B 1.406(9) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.391(9) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.392(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.405(8) . ?
C23B C24B 1.516(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.446(10) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.376(9) . ?
C27B C32B 1.418(10) . ?
C28B C29B 1.380(13) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.369(14) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.426(10) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.399(10) . ?
C31B C33B 1.414(12) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.526(8) . ?
C34B C39B 1.538(8) . ?
C34B H34B 1.0000 . ?
C35B C36B 1.507(11) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.518(9) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.525(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.509(10) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39B 1.0000 . ?
C40B C41B 1.469(8) . ?
C40B H40B 0.9500 . ?
C41B C46B 1.407(8) . ?
C41B C42B 1.409(8) . ?
C42B C43B 1.356(9) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.410(8) . ?
C43B H43C 0.9500 . ?
C44B C45B 1.390(8) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.412(7) . ?
C47B C48B 1.507(9) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
Cl1B O10B 1.424(5) . ?
Cl1B O11B 1.432(4) . ?
Cl1B O12B 1.439(5) . ?
Cl1B O9B 1.470(7) . ?
Cl2B O14B 1.429(6) . ?
Cl2B O15B 1.431(5) . ?
Cl2B O13B 1.438(4) . ?
Cl2B O16B 1.447(5) . ?
Cl1W C1W 1.655(15) . ?
Cl2W C1W 1.855(17) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
Cl3W C2W 1.757(8) . ?
Cl4W C2W 1.783(8) . ?
Cl4' C2W 1.736(11) . ?
C2W H2WA 0.9900 . ?
C2W H2WB 0.9900 . ?
C2W H2WC 0.9900 . ?
C2W H2WD 0.9900 . ?
O1W C3W 1.417(7) . ?
O1W H1WO 0.8400 . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
O2W C4W 1.427(8) . ?
O2W H2WO 0.8400 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
O3W C5W 1.423(12) . ?
O3W H3WO 0.8400 . ?
C5W H5WA 0.9800 . ?
C5W H5WB 0.9800 . ?
C5W H5WC 0.9800 . ?

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
O2A Cu1A O3A 82.08(18) . . ?
O2A Cu1A N1A 95.1(2) . . ?
O3A Cu1A N1A 173.9(2) . . ?
O2A Cu1A N2A 175.9(2) . . ?
O3A Cu1A N2A 96.8(2) . . ?
N1A Cu1A N2A 86.4(2) . . ?
O7A Cu2A O6A 81.16(17) . . ?
O7A Cu2A N3A 172.8(2) . . ?
O6A Cu2A N3A 96.2(2) . . ?
O7A Cu2A N4A 94.9(2) . . ?
O6A Cu2A N4A 167.1(2) . . ?
N3A Cu2A N4A 86.3(3) . . ?
O7A Mn1A O2A 138.15(16) . . ?
O7A Mn1A O3A 135.76(16) . . ?
O2A Mn1A O3A 70.49(16) . . ?
O7A Mn1A O6A 70.69(16) . . ?
O2A Mn1A O6A 131.42(16) . . ?
O3A Mn1A O6A 119.86(16) . . ?
O7A Mn1A O8A 67.64(18) . . ?
O2A Mn1A O8A 83.08(19) . . ?
O3A Mn1A O8A 90.72(17) . . ?
O6A Mn1A O8A 138.33(17) . . ?
C3A O1A C2A 117.2(4) . . ?
C8A O2A Cu1A 125.7(4) . . ?
C8A O2A Mn1A 130.3(4) . . ?
Cu1A O2A Mn1A 103.93(17) . . ?
C22A O3A Cu1A 124.3(4) . . ?
C22A O3A Mn1A 132.7(4) . . ?
Cu1A O3A Mn1A 103.03(18) . . ?
C21A O4A C23A 116.5(5) . . ?
C27A O5A C26A 117.5(5) . . ?
C32A O6A Cu2A 124.1(4) . . ?
C32A O6A Mn1A 132.3(4) . . ?
Cu2A O6A Mn1A 102.98(18) . . ?
C46A O7A Cu2A 126.7(5) . . ?
C46A O7A Mn1A 125.4(5) . . ?
Cu2A O7A Mn1A 104.67(18) . . ?
C45A O8A C47A 120.4(6) . . ?
C45A O8A Mn1A 113.3(4) . . ?
C47A O8A Mn1A 126.2(4) . . ?
C9A N1A C10A 123.8(5) . . ?
C9A N1A Cu1A 125.7(4) . . ?
C10A N1A Cu1A 110.5(4) . . ?
C16A N2A C15A 123.3(5) . . ?
C16A N2A Cu1A 124.8(5) . . ?
C15A N2A Cu1A 111.6(3) . . ?
C33A N3A C34A 124.6(6) . . ?
C33A N3A Cu2A 124.9(5) . . ?
C34A N3A Cu2A 110.6(4) . . ?
C40A N4A C39A 123.5(6) . . ?
C40A N4A Cu2A 124.2(5) . . ?
C39A N4A Cu2A 111.2(4) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A C1A 112.2(5) . . ?
O1A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
O1A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C4A C3A O1A 125.6(6) . . ?
C4A C3A C8A 120.9(6) . . ?
O1A C3A C8A 113.4(5) . . ?
C3A C4A C5A 119.6(6) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 119.8(5) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C5A C6A C7A 122.1(6) . . ?
C5A C6A H6A 119.0 . . ?
C7A C6A H6A 119.0 . . ?
C8A C7A C6A 118.9(5) . . ?
C8A C7A C9A 123.4(5) . . ?
C6A C7A C9A 117.5(5) . . ?
O2A C8A C7A 124.4(5) . . ?
O2A C8A C3A 116.8(5) . . ?
C7A C8A C3A 118.8(5) . . ?
N1A C9A C7A 124.7(5) . . ?
N1A C9A H9A 117.7 . . ?
C7A C9A H9A 117.7 . . ?
N1A C10A C11A 115.5(5) . . ?
N1A C10A C15A 106.7(4) . . ?
C11A C10A C15A 111.9(5) . . ?
N1A C10A H10A 107.5 . . ?
C11A C10A H10A 107.5 . . ?
C15A C10A H10A 107.5 . . ?
C10A C11A C12A 108.3(6) . . ?
C10A C11A H11A 110.0 . . ?
C12A C11A H11A 110.0 . . ?
C10A C11A H11B 110.0 . . ?
C12A C11A H11B 110.0 . . ?
H11A C11A H11B 108.4 . . ?
C13A C12A C11A 112.8(5) . . ?
C13A C12A H12A 109.0 . . ?
C11A C12A H12A 109.0 . . ?
C13A C12A H12B 109.0 . . ?
C11A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C12A C13A C14A 111.5(5) . . ?
C12A C13A H13A 109.3 . . ?
C14A C13A H13A 109.3 . . ?
C12A C13A H13B 109.3 . . ?
C14A C13A H13B 109.3 . . ?
H13A C13A H13B 108.0 . . ?
C15A C14A C13A 108.3(5) . . ?
C15A C14A H14A 110.0 . . ?
C13A C14A H14A 110.0 . . ?
C15A C14A H14B 110.0 . . ?
C13A C14A H14B 110.0 . . ?
H14A C14A H14B 108.4 . . ?
N2A C15A C14A 115.7(5) . . ?
N2A C15A C10A 106.7(4) . . ?
C14A C15A C10A 111.0(4) . . ?
N2A C15A H15A 107.7 . . ?
C14A C15A H15A 107.7 . . ?
C10A C15A H15A 107.7 . . ?
N2A C16A C17A 125.8(5) . . ?
N2A C16A H16A 117.1 . . ?
C17A C16A H16A 117.1 . . ?
C18A C17A C22A 118.6(6) . . ?
C18A C17A C16A 117.6(6) . . ?
C22A C17A C16A 123.7(5) . . ?
C19A C18A C17A 121.6(7) . . ?
C19A C18A H18A 119.2 . . ?
C17A C18A H18A 119.2 . . ?
C18A C19A C20A 121.3(6) . . ?
C18A C19A H19A 119.4 . . ?
C20A C19A H19A 119.4 . . ?
C19A C20A C21A 119.7(7) . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
O4A C21A C20A 126.5(6) . . ?
O4A C21A C22A 113.3(5) . . ?
C20A C21A C22A 120.1(6) . . ?
O3A C22A C17A 124.6(6) . . ?
O3A C22A C21A 116.6(5) . . ?
C17A C22A C21A 118.8(5) . . ?
O4A C23A C24A 111.9(5) . . ?
O4A C23A H23A 109.2 . . ?
C24A C23A H23A 109.2 . . ?
O4A C23A H23B 109.2 . . ?
C24A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O5A C26A C25A 111.6(5) . . ?
O5A C26A H26A 109.3 . . ?
C25A C26A H26A 109.3 . . ?
O5A C26A H26B 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C28A C27A O5A 125.7(5) . . ?
C28A C27A C32A 121.4(6) . . ?
O5A C27A C32A 112.9(5) . . ?
C27A C28A C29A 120.0(6) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.7(5) . . ?
C30A C29A H29A 119.7 . . ?
C28A C29A H29A 119.7 . . ?
C29A C30A C31A 119.7(6) . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A H30A 120.1 . . ?
C32A C31A C30A 120.1(5) . . ?
C32A C31A C33A 124.0(5) . . ?
C30A C31A C33A 115.8(6) . . ?
O6A C32A C31A 124.6(5) . . ?
O6A C32A C27A 117.3(5) . . ?
C31A C32A C27A 118.1(5) . . ?
N3A C33A C31A 125.5(6) . . ?
N3A C33A H33A 117.3 . . ?
C31A C33A H33A 117.3 . . ?
N3A C34A C35A 117.1(5) . . ?
N3A C34A C39A 107.6(6) . . ?
C35A C34A C39A 113.1(6) . . ?
N3A C34A H34A 106.1 . . ?
C35A C34A H34A 106.1 . . ?
C39A C34A H34A 106.1 . . ?
C34A C35A C36A 109.2(6) . . ?
C34A C35A H35A 109.8 . . ?
C36A C35A H35A 109.8 . . ?
C34A C35A H35B 109.8 . . ?
C36A C35A H35B 109.8 . . ?
H35A C35A H35B 108.3 . . ?
C37A C36A C35A 112.0(8) . . ?
C37A C36A H36A 109.2 . . ?
C35A C36A H36A 109.2 . . ?
C37A C36A H36B 109.2 . . ?
C35A C36A H36B 109.2 . . ?
H36A C36A H36B 107.9 . . ?
C38A C37A C36A 112.9(6) . . ?
C38A C37A H37A 109.0 . . ?
C36A C37A H37A 109.0 . . ?
C38A C37A H37B 109.0 . . ?
C36A C37A H37B 109.0 . . ?
H37A C37A H37B 107.8 . . ?
C37A C38A C39A 108.9(6) . . ?
C37A C38A H38A 109.9 . . ?
C39A C38A H38A 109.9 . . ?
C37A C38A H38B 109.9 . . ?
C39A C38A H38B 109.9 . . ?
H38A C38A H38B 108.3 . . ?
N4A C39A C34A 108.6(5) . . ?
N4A C39A C38A 115.5(6) . . ?
C34A C39A C38A 109.9(6) . . ?
N4A C39A H39A 107.5 . . ?
C34A C39A H39A 107.5 . . ?
C38A C39A H39A 107.5 . . ?
N4A C40A C41A 126.7(6) . . ?
N4A C40A H40A 116.6 . . ?
C41A C40A H40A 116.6 . . ?
C46A C41A C42A 119.5(8) . . ?
C46A C41A C40A 122.4(6) . . ?
C42A C41A C40A 117.9(7) . . ?
C43A C42A C41A 121.0(8) . . ?
C43A C42A H42A 119.5 . . ?
C41A C42A H42A 119.5 . . ?
C42A C43A C44A 120.4(7) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C43A C44A C45A 119.3(9) . . ?
C43A C44A H44A 120.4 . . ?
C45A C44A H44A 120.4 . . ?
O8A C45A C46A 114.2(5) . . ?
O8A C45A C44A 124.1(8) . . ?
C46A C45A C44A 121.7(8) . . ?
O7A C46A C45A 117.3(6) . . ?
O7A C46A C41A 124.8(7) . . ?
C45A C46A C41A 117.8(6) . . ?
O8A C47A C48A 114.6(6) . . ?
O8A C47A H47A 108.6 . . ?
C48A C47A H47A 108.6 . . ?
O8A C47A H47B 108.6 . . ?
C48A C47A H47B 108.6 . . ?
H47A C47A H47B 107.6 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O9A Cl1A O10A 108.4(6) . . ?
O9A Cl1A O12A 110.4(5) . . ?
O10A Cl1A O12A 108.1(4) . . ?
O9A Cl1A O11A 109.1(4) . . ?
O10A Cl1A O11A 109.8(4) . . ?
O12A Cl1A O11A 110.9(4) . . ?
O16' Cl2A O13A 118.3(7) . . ?
O14A Cl2A O13A 129.2(7) . . ?
O16' Cl2A O15A 115.1(6) . . ?
O14A Cl2A O15A 103.0(6) . . ?
O13A Cl2A O15A 110.3(4) . . ?
O14A Cl2A O16A 105.8(7) . . ?
O13A Cl2A O16A 100.8(5) . . ?
O15A Cl2A O16A 105.8(7) . . ?
O16' Cl2A O14' 104.1(7) . . ?
O13A Cl2A O14' 96.3(5) . . ?
O15A Cl2A O14' 110.7(5) . . ?
O3B Cu1B O2B 82.83(16) . . ?
O3B Cu1B N1B 172.59(19) . . ?
O2B Cu1B N1B 95.51(18) . . ?
O3B Cu1B N2B 95.88(18) . . ?
O2B Cu1B N2B 175.65(19) . . ?
N1B Cu1B N2B 86.30(19) . . ?
O7B Cu2B N3B 171.4(2) . . ?
O7B Cu2B O6B 81.02(18) . . ?
N3B Cu2B O6B 94.5(2) . . ?
O7B Cu2B N4B 95.75(18) . . ?
N3B Cu2B N4B 86.6(2) . . ?
O6B Cu2B N4B 164.89(19) . . ?
O6B Mn2B O3B 135.41(16) . . ?
O6B Mn2B O7B 71.17(15) . . ?
O3B Mn2B O7B 135.49(16) . . ?
O6B Mn2B O2B 136.68(16) . . ?
O3B Mn2B O2B 71.29(14) . . ?
O7B Mn2B O2B 116.61(15) . . ?
O6B Mn2B O5B 67.15(17) . . ?
O3B Mn2B O5B 81.32(18) . . ?
O7B Mn2B O5B 138.00(17) . . ?
O2B Mn2B O5B 91.17(16) . . ?
C3B O1B C2B 116.8(4) . . ?
C8B O2B Cu1B 123.9(3) . . ?
C8B O2B Mn2B 133.2(3) . . ?
Cu1B O2B Mn2B 102.37(16) . . ?
C22B O3B Cu1B 125.7(4) . . ?
C22B O3B Mn2B 130.9(4) . . ?
Cu1B O3B Mn2B 103.22(17) . . ?
C21B O4B C23B 117.5(4) . . ?
C27B O5B C26B 117.8(6) . . ?
C27B O5B Mn2B 115.9(4) . . ?
C26B O5B Mn2B 126.0(5) . . ?
C32B O6B Cu2B 124.9(4) . . ?
C32B O6B Mn2B 125.8(4) . . ?
Cu2B O6B Mn2B 104.33(18) . . ?
C46B O7B Cu2B 123.3(4) . . ?
C46B O7B Mn2B 133.5(3) . . ?
Cu2B O7B Mn2B 103.18(17) . . ?
C45B O8B C47B 118.5(4) . . ?
C9B N1B C10B 124.8(4) . . ?
C9B N1B Cu1B 124.7(4) . . ?
C10B N1B Cu1B 110.5(3) . . ?
C16B N2B C15B 123.7(5) . . ?
C16B N2B Cu1B 124.7(4) . . ?
C15B N2B Cu1B 111.6(3) . . ?
C33B N3B C34B 123.6(6) . . ?
C33B N3B Cu2B 125.8(5) . . ?
C34B N3B Cu2B 110.5(4) . . ?
C40B N4B C39B 123.1(5) . . ?
C40B N4B Cu2B 125.6(4) . . ?
C39B N4B Cu2B 111.1(4) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1B C2B C1B 111.9(5) . . ?
O1B C2B H2BA 109.2 . . ?
C1B C2B H2BA 109.2 . . ?
O1B C2B H2BB 109.2 . . ?
C1B C2B H2BB 109.2 . . ?
H2BA C2B H2BB 107.9 . . ?
C4B C3B O1B 125.0(5) . . ?
C4B C3B C8B 121.0(5) . . ?
O1B C3B C8B 114.0(4) . . ?
C3B C4B C5B 120.3(6) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 119.9(5) . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C7B 120.6(5) . . ?
C5B C6B H6B 119.7 . . ?
C7B C6B H6B 119.7 . . ?
C8B C7B C6B 119.7(5) . . ?
C8B C7B C9B 123.9(5) . . ?
C6B C7B C9B 116.4(5) . . ?
O2B C8B C3B 117.5(5) . . ?
O2B C8B C7B 124.0(5) . . ?
C3B C8B C7B 118.5(5) . . ?
N1B C9B C7B 124.9(5) . . ?
N1B C9B H9B 117.5 . . ?
C7B C9B H9B 117.5 . . ?
N1B C10B C11B 116.4(4) . . ?
N1B C10B C15B 106.1(4) . . ?
C11B C10B C15B 110.4(4) . . ?
N1B C10B H10B 107.9 . . ?
C11B C10B H10B 107.9 . . ?
C15B C10B H10B 107.9 . . ?
C10B C11B C12B 109.1(5) . . ?
C10B C11B H11C 109.9 . . ?
C12B C11B H11C 109.9 . . ?
C10B C11B H11D 109.9 . . ?
C12B C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?
C11B C12B C13B 110.9(5) . . ?
C11B C12B H12C 109.5 . . ?
C13B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C13B C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?
C12B C13B C14B 111.8(5) . . ?
C12B C13B H13C 109.3 . . ?
C14B C13B H13C 109.3 . . ?
C12B C13B H13D 109.3 . . ?
C14B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C13B 110.2(5) . . ?
C15B C14B H14C 109.6 . . ?
C13B C14B H14C 109.6 . . ?
C15B C14B H14D 109.6 . . ?
C13B C14B H14D 109.6 . . ?
H14C C14B H14D 108.1 . . ?
N2B C15B C14B 116.8(4) . . ?
N2B C15B C10B 106.7(4) . . ?
C14B C15B C10B 110.9(4) . . ?
N2B C15B H15B 107.3 . . ?
C14B C15B H15B 107.3 . . ?
C10B C15B H15B 107.3 . . ?
N2B C16B C17B 126.2(5) . . ?
N2B C16B H16B 116.9 . . ?
C17B C16B H16B 116.9 . . ?
C18B C17B C22B 119.6(5) . . ?
C18B C17B C16B 117.3(5) . . ?
C22B C17B C16B 123.0(5) . . ?
C17B C18B C19B 120.6(6) . . ?
C17B C18B H18B 119.7 . . ?
C19B C18B H18B 119.7 . . ?
C20B C19B C18B 120.0(5) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 119.8(5) . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
O4B C21B C20B 125.0(5) . . ?
O4B C21B C22B 113.4(4) . . ?
C20B C21B C22B 121.6(5) . . ?
O3B C22B C21B 117.3(5) . . ?
O3B C22B C17B 124.4(5) . . ?
C21B C22B C17B 118.3(5) . . ?
O4B C23B C24B 112.5(5) . . ?
O4B C23B H23C 109.1 . . ?
C24B C23B H23C 109.1 . . ?
O4B C23B H23D 109.1 . . ?
C24B C23B H23D 109.1 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B H25D 109.5 . . ?
C26B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C26B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C25B C26B O5B 105.3(6) . . ?
C25B C26B H26C 110.7 . . ?
O5B C26B H26C 110.7 . . ?
C25B C26B H26D 110.7 . . ?
O5B C26B H26D 110.7 . . ?
H26C C26B H26D 108.8 . . ?
O5B C27B C28B 127.2(7) . . ?
O5B C27B C32B 112.4(5) . . ?
C28B C27B C32B 120.4(7) . . ?
C27B C28B C29B 120.2(8) . . ?
C27B C28B H28B 119.9 . . ?
C29B C28B H28B 119.9 . . ?
C30B C29B C28B 120.4(6) . . ?
C30B C29B H29B 119.8 . . ?
C28B C29B H29B 119.8 . . ?
C29B C30B C31B 121.6(8) . . ?
C29B C30B H30B 119.2 . . ?
C31B C30B H30B 119.2 . . ?
C32B C31B C33B 125.2(6) . . ?
C32B C31B C30B 117.4(8) . . ?
C33B C31B C30B 117.4(7) . . ?
O6B C32B C31B 123.6(7) . . ?
O6B C32B C27B 116.4(6) . . ?
C31B C32B C27B 120.0(6) . . ?
N3B C33B C31B 124.8(6) . . ?
N3B C33B H33B 117.6 . . ?
C31B C33B H33B 117.6 . . ?
N3B C34B C35B 117.1(5) . . ?
N3B C34B C39B 106.3(4) . . ?
C35B C34B C39B 109.5(5) . . ?
N3B C34B H34B 107.9 . . ?
C35B C34B H34B 107.9 . . ?
C39B C34B H34B 107.9 . . ?
C36B C35B C34B 110.1(6) . . ?
C36B C35B H35C 109.6 . . ?
C34B C35B H35C 109.6 . . ?
C36B C35B H35D 109.6 . . ?
C34B C35B H35D 109.6 . . ?
H35C C35B H35D 108.2 . . ?
C35B C36B C37B 111.8(5) . . ?
C35B C36B H36C 109.3 . . ?
C37B C36B H36C 109.3 . . ?
C35B C36B H36D 109.3 . . ?
C37B C36B H36D 109.3 . . ?
H36C C36B H36D 107.9 . . ?
C36B C37B C38B 112.0(5) . . ?
C36B C37B H37C 109.2 . . ?
C38B C37B H37C 109.2 . . ?
C36B C37B H37D 109.2 . . ?
C38B C37B H37D 109.2 . . ?
H37C C37B H37D 107.9 . . ?
C39B C38B C37B 111.6(6) . . ?
C39B C38B H38C 109.3 . . ?
C37B C38B H38C 109.3 . . ?
C39B C38B H38D 109.3 . . ?
C37B C38B H38D 109.3 . . ?
H38C C38B H38D 108.0 . . ?
N4B C39B C38B 116.8(5) . . ?
N4B C39B C34B 107.1(4) . . ?
C38B C39B C34B 110.6(5) . . ?
N4B C39B H39B 107.3 . . ?
C38B C39B H39B 107.3 . . ?
C34B C39B H39B 107.3 . . ?
N4B C40B C41B 123.0(5) . . ?
N4B C40B H40B 118.5 . . ?
C41B C40B H40B 118.5 . . ?
C46B C41B C42B 118.9(5) . . ?
C46B C41B C40B 124.9(5) . . ?
C42B C41B C40B 116.2(5) . . ?
C43B C42B C41B 121.3(5) . . ?
C43B C42B H42B 119.3 . . ?
C41B C42B H42B 119.3 . . ?
C42B C43B C44B 120.6(5) . . ?
C42B C43B H43C 119.7 . . ?
C44B C43B H43C 119.7 . . ?
C45B C44B C43B 119.4(5) . . ?
C45B C44B H44B 120.3 . . ?
C43B C44B H44B 120.3 . . ?
O8B C45B C44B 125.8(5) . . ?
O8B C45B C46B 113.8(5) . . ?
C44B C45B C46B 120.3(5) . . ?
O7B C46B C41B 124.4(5) . . ?
O7B C46B C45B 116.1(5) . . ?
C41B C46B C45B 119.4(5) . . ?
O8B C47B C48B 114.2(5) . . ?
O8B C47B H47C 108.7 . . ?
C48B C47B H47C 108.7 . . ?
O8B C47B H47D 108.7 . . ?
C48B C47B H47D 108.7 . . ?
H47C C47B H47D 107.6 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O10B Cl1B O11B 110.0(4) . . ?
O10B Cl1B O12B 109.8(3) . . ?
O11B Cl1B O12B 108.9(3) . . ?
O10B Cl1B O9B 109.3(4) . . ?
O11B Cl1B O9B 108.2(4) . . ?
O12B Cl1B O9B 110.6(4) . . ?
O14B Cl2B O15B 109.4(4) . . ?
O14B Cl2B O13B 109.0(3) . . ?
O15B Cl2B O13B 110.4(3) . . ?
O14B Cl2B O16B 109.3(3) . . ?
O15B Cl2B O16B 109.7(4) . . ?
O13B Cl2B O16B 109.0(3) . . ?
Cl1W C1W Cl2W 112.7(7) . . ?
Cl1W C1W H1WA 109.0 . . ?
Cl2W C1W H1WA 109.0 . . ?
Cl1W C1W H1WB 109.0 . . ?
Cl2W C1W H1WB 109.0 . . ?
H1WA C1W H1WB 107.8 . . ?
Cl4' C2W Cl3W 104.0(5) . . ?
Cl3W C2W Cl4W 113.4(4) . . ?
Cl3W C2W H2WA 108.9 . . ?
Cl4W C2W H2WA 108.9 . . ?
Cl3W C2W H2WB 108.9 . . ?
Cl4W C2W H2WB 108.9 . . ?
H2WA C2W H2WB 107.7 . . ?
Cl4' C2W H2WC 111.0 . . ?
Cl3W C2W H2WC 111.0 . . ?
Cl4' C2W H2WD 111.0 . . ?
Cl3W C2W H2WD 111.0 . . ?
H2WC C2W H2WD 109.0 . . ?
C3W O1W H1WO 109.5 . . ?
O1W C3W H3WA 109.5 . . ?
O1W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
O1W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
C4W O2W H2WO 109.5 . . ?
O2W C4W H4WA 109.5 . . ?
O2W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
O2W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
C5W O3W H3WO 109.5 . . ?
O3W C5W H5WA 109.5 . . ?
O3W C5W H5WB 109.5 . . ?
H5WA C5W H5WB 109.5 . . ?
O3W C5W H5WC 109.5 . . ?
H5WA C5W H5WC 109.5 . . ?
H5WB C5W H5WC 109.5 . . ?

_refine_diff_density_max         2.484
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.099


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol / ether'
_exptl_crystal_preparation       'Magnetic properties'
