# 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
_database_code_depnum_ccdc_archive 'CCDC 2116592'
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.	2022-01-05 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 H67 Cl2 Cu3 Mn N6 O24'
_chemical_formula_weight         1524.61

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    1.635
_exptl_crystal_F_000             3132
_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+13.8821P] 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          0.0790
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_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) 0.02224(10) Uani 1 1 d . . . . .
O1 O 0.21140(16) 0.56736(12) 0.94840(15) 0.0296(6) Uani 1 1 d . . . . .
O2 O 0.34012(15) 0.50143(11) 0.92692(14) 0.0265(5) Uani 1 1 d . . . . .
O3 O 0.49386(16) 0.54794(11) 0.90573(15) 0.0267(5) Uani 1 1 d . . . . .
O4 O 0.51886(18) 0.65869(12) 0.88258(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 0.56624(19) 0.43546(14) 0.91669(17) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.1479(3) 0.60724(18) 0.9706(2) 0.0330(8) Uani 1 1 d . . . . .
H1A H 0.164225 0.647561 0.959025 0.050 Uiso 1 1 calc R U . . .
H1B H 0.144959 0.603476 1.025346 0.050 Uiso 1 1 calc R U . . .
H1C H 0.090878 0.598067 0.942690 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2002(2) 0.50912(17) 0.96203(19) 0.0262(7) Uani 1 1 d . . . . .
C3 C 0.1272(2) 0.48403(19) 0.9863(2) 0.0309(8) Uani 1 1 d . . . . .
H3 H 0.078804 0.507964 0.994056 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1243(3) 0.42365(19) 0.9994(2) 0.0321(8) Uani 1 1 d . . . . .
H4 H 0.073301 0.406460 1.014778 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1947(2) 0.38906(18) 0.9902(2) 0.0295(8) Uani 1 1 d . . . . .
H5 H 0.192559 0.348121 1.000254 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2705(2) 0.41363(17) 0.96578(19) 0.0260(7) Uani 1 1 d . . . . .
C7 C 0.2743(2) 0.47412(16) 0.95020(19) 0.0231(7) Uani 1 1 d . . . . .
C8 C 0.3425(2) 0.37445(16) 0.9580(2) 0.0260(7) Uani 1 1 d . . . . .
H8 H 0.334356 0.333931 0.967979 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4843(3) 0.34621(16) 0.9296(2) 0.0299(8) Uani 1 1 d . . . . .
H9A H 0.477375 0.331186 0.876789 0.036 Uiso 1 1 calc R U . . .
H9B H 0.479313 0.312669 0.964440 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5729(3) 0.37558(17) 0.9479(2) 0.0303(8) Uani 1 1 d . . . . .
H10A H 0.589682 0.376912 1.003579 0.036 Uiso 1 1 calc R U . . .
H10B H 0.617765 0.353115 0.924745 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6313(2) 0.45984(17) 0.8909(2) 0.0270(7) Uani 1 1 d . . . . .
H11 H 0.681314 0.436376 0.886901 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6338(2) 0.52045(17) 0.8676(2) 0.0261(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 0.751963 0.512021 0.827018 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7187(2) 0.5968(2) 0.8184(2) 0.0344(9) Uani 1 1 d . . . . .
H14 H 0.768374 0.608666 0.795591 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6569(2) 0.63832(19) 0.8333(2) 0.0320(8) Uani 1 1 d . . . . .
H15 H 0.665266 0.678575 0.821984 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5841(2) 0.62115(17) 0.8645(2) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.5683(2) 0.56088(17) 0.8799(2) 0.0254(7) Uani 1 1 d . . . . .
C18 C 0.5386(3) 0.71991(19) 0.8816(3) 0.0453(11) Uani 1 1 d . . . . .
H18A H 0.545452 0.731999 0.829552 0.068 Uiso 1 1 calc R U . . .
H18B H 0.592852 0.727480 0.914835 0.068 Uiso 1 1 calc R U . . .
H18C H 0.491149 0.742312 0.899713 0.068 Uiso 1 1 calc R U . . .
Cu2 Cu 0.19637(3) 0.46210(2) 0.76153(2) 0.02049(10) Uani 1 1 d . . . . .
Mn1 Mn 0.29130(3) 0.58305(2) 0.72517(3) 0.02143(11) Uani 1 1 d . . . . .
O5 O 0.16785(16) 0.65570(11) 0.74553(14) 0.0264(5) Uani 1 1 d . . . . .
H5O H 0.198179 0.629373 0.728438 0.032 Uiso 1 1 calc R U . . .
O6 O 0.17148(14) 0.54358(11) 0.75656(14) 0.0223(5) Uani 1 1 d . . . . .
O7 O 0.30566(15) 0.48750(11) 0.73532(14) 0.0230(5) Uani 1 1 d . . . . .
O8 O 0.44410(15) 0.54017(11) 0.70473(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) 0.5891(14) 0.599(3) 0.036 Uiso 1 1 d D U . . .
H13B H 0.233(2) 0.5398(6) 0.601(3) 0.036 Uiso 1 1 d D U . . .
O14 O 0.33978(16) 0.60266(12) 0.84086(14) 0.0264(5) Uani 1 1 d D . . . .
H14A H 0.321(2) 0.5783(15) 0.867(2) 0.040 Uiso 1 1 d D U . . .
H14B H 0.3900(8) 0.5955(18) 0.851(2) 0.040 Uiso 1 1 d D U . . .
O23 O 0.34864(18) 0.66175(12) 0.68465(17) 0.0361(6) Uani 1 1 d . . . . .
H23O H 0.363160 0.659037 0.640618 0.043 Uiso 1 1 calc R U . . .
N3 N 0.08376(18) 0.43945(13) 0.78626(16) 0.0228(6) Uani 1 1 d . . . . .
N4 N 0.22576(19) 0.38079(13) 0.77086(16) 0.0228(6) Uani 1 1 d . . . . .
C19 C 0.1703(3) 0.71837(17) 0.7429(3) 0.0362(9) Uani 1 1 d . . . . .
H19A H 0.222190 0.731051 0.720721 0.054 Uiso 1 1 calc R U . . .
H19B H 0.172269 0.734132 0.794593 0.054 Uiso 1 1 calc R U . . .
H19C H 0.118089 0.732956 0.711680 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0967(2) 0.63067(16) 0.77169(19) 0.0246(7) Uani 1 1 d . . . . .
C21 C 0.0267(2) 0.66138(18) 0.7931(2) 0.0287(8) Uani 1 1 d . . . . .
H21 H 0.025421 0.703078 0.790529 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0428(2) 0.63023(18) 0.8186(2) 0.0300(8) Uani 1 1 d . . . . .
H22 H -0.091059 0.651033 0.833731 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0411(2) 0.57063(18) 0.8218(2) 0.0282(8) Uani 1 1 d . . . . .
H23 H -0.088902 0.550277 0.838543 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0300(2) 0.53821(17) 0.80090(19) 0.0244(7) Uani 1 1 d . . . . .
C25 C 0.1008(2) 0.56906(16) 0.77610(18) 0.0220(7) Uani 1 1 d . . . . .
C26 C 0.0254(2) 0.47486(17) 0.80353(19) 0.0255(7) Uani 1 1 d . . . . .
H26 H -0.025541 0.458107 0.819531 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0703(2) 0.37582(16) 0.7860(2) 0.0249(7) Uani 1 1 d . . . . .
H27A H 0.038292 0.363638 0.736696 0.030 Uiso 1 1 calc R U . . .
H27B H 0.034770 0.365007 0.826755 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1583(2) 0.34376(16) 0.7988(2) 0.0261(7) Uani 1 1 d . . . . .
H28A H 0.173914 0.335589 0.853640 0.031 Uiso 1 1 calc R U . . .
H28B H 0.154215 0.305809 0.771242 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 0.304987 0.316860 0.762698 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3734(2) 0.39158(16) 0.73866(19) 0.0236(7) Uani 1 1 d . . . . .
C31 C 0.4492(2) 0.35933(17) 0.7306(2) 0.0293(8) Uani 1 1 d . . . . .
H31 H 0.448511 0.317761 0.735474 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5243(2) 0.38701(18) 0.7158(2) 0.0305(8) Uani 1 1 d . . . . .
H32 H 0.575268 0.364656 0.711488 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 0.577339 0.467091 0.696417 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4514(2) 0.48082(16) 0.71351(19) 0.0230(7) Uani 1 1 d . . . . .
C35 C 0.3736(2) 0.45292(16) 0.72974(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 0.527032 0.556002 0.629156 0.043 Uiso 1 1 calc R U . . .
H36B H 0.570064 0.561778 0.715674 0.043 Uiso 1 1 calc R U . . .
H36C H 0.507134 0.612419 0.678136 0.043 Uiso 1 1 calc R U . . .
C55 C 0.3914(3) 0.7102(2) 0.7223(3) 0.0524(12) Uani 1 1 d . . . . .
H55A H 0.454449 0.705316 0.723805 0.079 Uiso 1 1 calc R U . . .
H55B H 0.376112 0.712459 0.774293 0.079 Uiso 1 1 calc R U . . .
H55C H 0.373178 0.746383 0.694888 0.079 Uiso 1 1 calc R U . . .
Cu3 Cu 0.02019(3) 0.52347(2) 0.59424(2) 0.02282(10) Uani 1 1 d . . . . .
O9 O 0.27775(17) 0.45195(12) 0.55174(15) 0.0301(6) Uani 1 1 d . . . . .
O10 O 0.12525(16) 0.48370(11) 0.57907(14) 0.0276(5) Uani 1 1 d . . . . .
O11 O 0.07528(16) 0.59683(11) 0.58039(14) 0.0259(5) Uani 1 1 d . . . . .
O12 O 0.16861(17) 0.68276(12) 0.54026(18) 0.0378(7) Uani 1 1 d . . . . .
N5 N -0.04377(19) 0.45034(14) 0.59716(16) 0.0264(6) Uani 1 1 d . . . . .
N6 N -0.08618(19) 0.55974(15) 0.61898(17) 0.0272(6) Uani 1 1 d . . . . .
C37 C 0.3616(2) 0.43620(19) 0.5317(2) 0.0329(9) Uani 1 1 d . . . . .
H37A H 0.354440 0.412470 0.485148 0.049 Uiso 1 1 calc R U . . .
H37B H 0.393379 0.413435 0.573076 0.049 Uiso 1 1 calc R U . . .
H37C H 0.394394 0.471915 0.523012 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2231(2) 0.40690(17) 0.5662(2) 0.0273(7) Uani 1 1 d . . . . .
C39 C 0.2444(3) 0.34857(17) 0.5676(2) 0.0310(8) Uani 1 1 d . . . . .
H39 H 0.300922 0.336697 0.558112 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 0.198910 0.266017 0.585784 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1004(3) 0.32363(18) 0.5938(2) 0.0324(8) Uani 1 1 d . . . . .
H41 H 0.058573 0.294739 0.602844 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0767(2) 0.38344(17) 0.59159(19) 0.0275(8) 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) 0.59637(19) 0.0281(8) Uani 1 1 d . . . . .
H44 H -0.053698 0.366816 0.599115 0.034 Uiso 1 1 calc R U . . .
C45 C -0.1382(2) 0.46049(18) 0.5951(2) 0.0295(8) Uani 1 1 d . . . . .
H45A H -0.165992 0.426895 0.618227 0.035 Uiso 1 1 calc R U . . .
H45B H -0.165576 0.465059 0.541908 0.035 Uiso 1 1 calc R U . . .
C46 C -0.1494(2) 0.51662(18) 0.6401(2) 0.0320(8) Uani 1 1 d . . . . .
H46A H -0.209291 0.532000 0.628016 0.038 Uiso 1 1 calc R U . . .
H46B H -0.138921 0.508464 0.695396 0.038 Uiso 1 1 calc R U . . .
C47 C -0.1036(2) 0.61444(18) 0.6172(2) 0.0289(8) Uani 1 1 d . . . . .
H47 H -0.158873 0.625994 0.630142 0.035 Uiso 1 1 calc R U . . .
C48 C -0.0462(2) 0.66036(17) 0.5971(2) 0.0274(8) Uani 1 1 d . . . . .
C49 C -0.0789(3) 0.71819(18) 0.5933(2) 0.0327(9) Uani 1 1 d . . . . .
H49 H -0.135913 0.725425 0.605862 0.039 Uiso 1 1 calc R U . . .
C50 C -0.0305(3) 0.76404(18) 0.5719(2) 0.0347(9) Uani 1 1 d . . . . .
H50 H -0.053669 0.802745 0.569506 0.042 Uiso 1 1 calc R U . . .
C51 C 0.0537(3) 0.75362(18) 0.5533(2) 0.0349(9) Uani 1 1 d . . . . .
H51 H 0.087688 0.785405 0.538452 0.042 Uiso 1 1 calc R U . . .
C52 C 0.0873(2) 0.69778(17) 0.5566(2) 0.0299(8) Uani 1 1 d . . . . .
C53 C 0.0388(2) 0.64862(16) 0.5787(2) 0.0260(7) Uani 1 1 d . . . . .
C54 C 0.2206(3) 0.7299(2) 0.5169(4) 0.0574(15) Uani 1 1 d . . . . .
H54A H 0.278578 0.715112 0.509965 0.086 Uiso 1 1 calc R U . . .
H54B H 0.226082 0.760645 0.556020 0.086 Uiso 1 1 calc R U . . .
H54C H 0.192841 0.746347 0.468857 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.20532(6) 0.87911(4) 0.72393(5) 0.02872(19) Uani 1 1 d . . . . .
O15 O 0.2545(2) 0.83653(13) 0.6878(2) 0.0483(8) Uani 1 1 d . . . . .
O16 O 0.14313(19) 0.85079(14) 0.76576(19) 0.0434(7) Uani 1 1 d . . . . .
O17 O 0.16002(19) 0.91640(15) 0.66640(18) 0.0453(8) Uani 1 1 d . . . . .
O18 O 0.26326(19) 0.91476(15) 0.77445(17) 0.0431(7) Uani 1 1 d . . . . .
Cl2 Cl 0.64478(9) 0.70411(4) 0.61835(8) 0.0260(3) Uani 0.893(5) 1 d . . P A 1
O19 O 0.5870(2) 0.69946(15) 0.54698(18) 0.0380(8) Uani 0.893(5) 1 d . . P A 1
Cl2' Cl 0.6761(8) 0.7024(4) 0.6475(8) 0.030(3) Uiso 0.107(5) 1 d . . P A 2
O19' O 0.7446(17) 0.7148(12) 0.7023(15) 0.036(7) Uiso 0.107(5) 1 d . . P A 2
O20 O 0.59496(19) 0.72363(13) 0.67614(16) 0.0388(7) Uani 1 1 d . . . . .
O21 O 0.68055(18) 0.64736(13) 0.63624(16) 0.0359(6) Uani 1 1 d . . . . .
O22 O 0.7098(2) 0.74602(15) 0.6066(2) 0.0550(9) Uani 1 1 d . . . . .
O23W O 0.4129(2) 0.66430(18) 0.54634(19) 0.0571(10) Uani 1 1 d . . . . .
H23W H 0.464838 0.675593 0.548763 0.086 Uiso 1 1 calc R U . . .
C1W C 0.3973(4) 0.6177(3) 0.4893(4) 0.0728(18) Uani 1 1 d . . . . .
H1WA H 0.353137 0.630792 0.448306 0.109 Uiso 1 1 calc R U . . .
H1WB H 0.376646 0.582332 0.513023 0.109 Uiso 1 1 calc R U . . .
H1WC H 0.451518 0.608889 0.468263 0.109 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 1.942(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 1.282(5) . ?
N1 C9 1.471(5) . ?
N2 C11 1.282(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 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(5) . ?
C6 C8 1.447(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.441(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 1.393(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(3) . ?
Mn1 O23 2.160(3) . ?
Mn1 O7 2.191(2) . ?
Mn1 O6 2.192(2) . ?
O5 C20 1.370(4) . ?
O5 C19 1.428(4) . ?
O5 H5O 0.8400 . ?
O6 C25 1.321(4) . ?
O7 C35 1.326(4) . ?
O8 C34 1.362(4) . ?
O8 C36 1.444(4) . ?
O13 H13A 0.798(10) . ?
O13 H13B 0.797(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 1.463(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 1.380(5) . ?
C20 C25 1.405(5) . ?
C21 C22 1.408(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(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 1.375(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.422(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 1.940(3) . ?
O9 C38 1.373(4) . ?
O9 C37 1.433(4) . ?
O10 C43 1.306(4) . ?
O11 C53 1.305(4) . ?
O12 C52 1.368(5) . ?
O12 C54 1.433(5) . ?
N5 C44 1.272(5) . ?
N5 C45 1.476(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 1.367(5) . ?
C38 C43 1.429(5) . ?
C39 C40 1.396(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.409(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.416(5) . ?
C42 C44 1.455(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.527(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.444(6) . ?
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 O21 1.425(3) . ?
Cl2 O20 1.426(3) . ?
Cl2 O19 1.461(3) . ?
Cl2' O21 1.271(10) . ?
Cl2' O22 1.369(10) . ?
Cl2' O19' 1.38(3) . ?
Cl2' O20 1.491(11) . ?
O23W C1W 1.464(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 88.80(11) . . ?
O2 Cu1 N2 178.11(12) . . ?
O3 Cu1 N2 93.06(12) . . ?
O2 Cu1 N1 93.26(12) . . ?
O3 Cu1 N1 177.90(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 115.8(3) . . ?
C8 N1 C9 121.0(3) . . ?
C8 N1 Cu1 126.0(3) . . ?
C9 N1 Cu1 113.0(2) . . ?
C11 N2 C10 120.9(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 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.2(4) . . ?
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 120.4(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 82.69(10) . . ?
O6 Cu2 N4 177.09(12) . . ?
O7 Cu2 N4 96.10(11) . . ?
O6 Cu2 N3 95.07(12) . . ?
O7 Cu2 N3 177.58(12) . . ?
N4 Cu2 N3 86.18(13) . . ?
O14 Mn1 O13 173.07(10) . . ?
O14 Mn1 O23 92.00(11) . . ?
O13 Mn1 O23 81.07(11) . . ?
O14 Mn1 O7 96.20(10) . . ?
O13 Mn1 O7 89.29(10) . . ?
O23 Mn1 O7 143.95(10) . . ?
O14 Mn1 O6 92.93(10) . . ?
O13 Mn1 O6 92.94(9) . . ?
O23 Mn1 O6 144.93(10) . . ?
O7 Mn1 O6 69.70(9) . . ?
C20 O5 C19 116.9(3) . . ?
C20 O5 H5O 109.5 . . ?
C19 O5 H5O 133.0 . . ?
C25 O6 Cu2 126.0(2) . . ?
C25 O6 Mn1 129.8(2) . . ?
Cu2 O6 Mn1 103.85(10) . . ?
C35 O7 Cu2 125.1(2) . . ?
C35 O7 Mn1 131.0(2) . . ?
Cu2 O7 Mn1 103.75(10) . . ?
C34 O8 C36 116.3(3) . . ?
Mn1 O13 H13A 104(3) . . ?
Mn1 O13 H13B 105(3) . . ?
H13A O13 H13B 98.0(15) . . ?
Mn1 O14 H14A 107(3) . . ?
Mn1 O14 H14B 113(3) . . ?
H14A O14 H14B 98.4(16) . . ?
C55 O23 Mn1 132.8(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 124.9(3) . . ?
O5 C20 C25 113.6(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 117.2(3) . . ?
O6 C25 C24 124.1(3) . . ?
C20 C25 C24 118.7(3) . . ?
N3 C26 C24 125.7(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 119.6(3) . . ?
C35 C30 C29 123.8(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 118.7(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 89.71(11) . . ?
O11 Cu3 N6 93.55(12) . . ?
O10 Cu3 N6 174.39(12) . . ?
O11 Cu3 N5 173.44(12) . . ?
O10 Cu3 N5 92.48(12) . . ?
N6 Cu3 N5 84.78(14) . . ?
C38 O9 C37 117.2(3) . . ?
C43 O10 Cu3 127.3(2) . . ?
C53 O11 Cu3 126.5(2) . . ?
C52 O12 C54 115.9(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(4) . . ?
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 119.7(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(4) . . ?
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 107.7(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 125.2(4) . . ?
O12 C52 C53 113.0(3) . . ?
C51 C52 C53 121.9(4) . . ?
O11 C53 C48 125.1(4) . . ?
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 109.6(2) . . ?
O16 Cl1 O18 109.77(19) . . ?
O15 Cl1 O17 108.8(2) . . ?
O16 Cl1 O17 109.28(19) . . ?
O18 Cl1 O17 108.7(2) . . ?
O22 Cl2 O21 112.2(2) . . ?
O22 Cl2 O20 110.5(2) . . ?
O21 Cl2 O20 110.62(19) . . ?
O22 Cl2 O19 107.0(2) . . ?
O21 Cl2 O19 107.88(19) . . ?
O20 Cl2 O19 108.4(2) . . ?
O21 Cl2' O22 126.9(8) . . ?
O21 Cl2' O19' 105.1(15) . . ?
O22 Cl2' O19' 85.0(13) . . ?
O21 Cl2' O20 115.9(8) . . ?
O22 Cl2' O20 109.6(7) . . ?
O19' Cl2' O20 107.6(14) . . ?
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         1.152
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_p_a
_database_code_depnum_ccdc_archive 'CCDC 2116591'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;Servei CientificoTecnic Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_audit_creation_date             2021-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 Cu2 Mn N10 O4, 2(O)'
_chemical_formula_sum            'C40 H44 Cu2 Mn N10 O6'
_chemical_formula_weight         942.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8389(18)
_cell_length_b                   16.6370(18)
_cell_length_c                   16.4775(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.467(2)
_cell_angle_gamma                90
_cell_volume                     4553.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5225
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.582
_cell_measurement_theta_min      2.075
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1940.0
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3448
_reflns_number_total             5225
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1387P)²+20.2860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C22, C34, N35, N37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C22 \\sim C34 \\sim N35 \\sim N37: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C22) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N35) \\sim Ueq, Uanis(N37)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C16(H16), C14(H14), C15(H15), C29(H29), C26(H26),
 C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.40600(4) 0.50781(5) 0.65331(4) 0.0549(3) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.36293(7) 0.750000 0.0553(4) Uani 1 2 d S T P . .
O11 O 0.5116(2) 0.4684(2) 0.6603(2) 0.0551(10) Uani 1 1 d . . . . .
O31 O 0.3843(2) 0.4044(3) 0.6918(3) 0.0585(10) Uani 1 1 d . . . . .
N19 N 0.4248(3) 0.6028(3) 0.5928(3) 0.0577(12) Uani 1 1 d . . . . .
C12 C 0.5683(3) 0.4943(3) 0.6199(3) 0.0466(12) Uani 1 1 d . . . . .
N23 N 0.3061(5) 0.5479(5) 0.6810(4) 0.087(2) Uani 1 1 d . . . . .
C17 C 0.5578(4) 0.5627(4) 0.5692(3) 0.0516(13) Uani 1 1 d . . . . .
C18 C 0.4872(4) 0.6130(4) 0.5597(3) 0.0566(14) Uani 1 1 d . . . . .
H18 H 0.487227 0.657725 0.525829 0.068 Uiso 1 1 calc R . . . .
C13 C 0.6405(4) 0.4522(4) 0.6256(3) 0.0581(14) Uani 1 1 d . . . . .
H13 H 0.648130 0.406319 0.658225 0.070 Uiso 1 1 calc R . . . .
N36 N 0.5332(5) 0.2378(5) 0.6164(5) 0.097(2) Uani 1 1 d . . . . .
C16 C 0.6196(4) 0.5851(4) 0.5263(4) 0.0663(17) Uani 1 1 d . . . . .
H16 H 0.612200 0.629429 0.491517 0.080 Uiso 1 1 calc R . . . .
C14 C 0.7008(4) 0.4767(5) 0.5844(4) 0.0686(18) Uani 1 1 d . . . . .
H14 H 0.748914 0.448207 0.590301 0.082 Uiso 1 1 calc R . . . .
C30 C 0.3123(4) 0.3725(6) 0.6648(4) 0.078(2) Uani 1 1 d . . . . .
C20 C 0.3584(4) 0.6586(4) 0.5761(4) 0.0674(17) Uani 1 1 d . . . . .
H20A H 0.312876 0.631345 0.543910 0.081 Uiso 1 1 calc R . . . .
H20B H 0.373693 0.702407 0.542943 0.081 Uiso 1 1 calc R . . . .
C15 C 0.6902(5) 0.5438(5) 0.5341(4) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.730844 0.560442 0.505880 0.091 Uiso 1 1 calc R . . . .
C24 C 0.2451(6) 0.5057(10) 0.6841(6) 0.120(5) Uani 1 1 d . . . . .
C21 C 0.3325(5) 0.6932(6) 0.6522(5) 0.086(2) Uani 1 1 d . . . . .
C25 C 0.2428(5) 0.4227(9) 0.6582(5) 0.110(4) Uani 1 1 d . . . . .
N35 N 0.5373(6) 0.2790(6) 0.6690(7) 0.126(3) Uani 1 1 d . U . . .
C29 C 0.3064(6) 0.2929(6) 0.6425(5) 0.104(3) Uani 1 1 d . . . . .
H29 H 0.352243 0.260832 0.649945 0.125 Uiso 1 1 calc R . . . .
C26 C 0.1690(6) 0.3801(13) 0.6236(7) 0.165(8) Uani 1 1 d . . . . .
H26 H 0.120294 0.407696 0.617583 0.198 Uiso 1 1 calc R . . . .
C22 C 0.3246(8) 0.6387(7) 0.7130(8) 0.129(4) Uani 1 1 d . U . . .
H22A H 0.281408 0.656297 0.741158 0.155 Uiso 1 1 calc R . . . .
H22B H 0.373903 0.638692 0.752842 0.155 Uiso 1 1 calc R . . . .
C27 C 0.1687(11) 0.3002(16) 0.5994(9) 0.202(12) Uani 1 1 d . . . . .
H27 H 0.120637 0.275884 0.575917 0.243 Uiso 1 1 calc R . . . .
C28 C 0.2335(9) 0.2603(11) 0.6093(7) 0.159(7) Uani 1 1 d . . . . .
H28 H 0.231646 0.206642 0.593385 0.191 Uiso 1 1 calc R . . . .
N37 N 0.5278(8) 0.2001(9) 0.5586(9) 0.174(5) Uani 1 1 d . U . . .
C33 C 0.2608(8) 0.7441(8) 0.6309(8) 0.161(6) Uani 1 1 d . . . . .
H33A H 0.267101 0.777887 0.585074 0.241 Uiso 1 1 calc GR . . . .
H33B H 0.254473 0.777021 0.677232 0.241 Uiso 1 1 calc GR . . . .
H33C H 0.214115 0.710818 0.616333 0.241 Uiso 1 1 calc GR . . . .
C32 C 0.1745(8) 0.5440(13) 0.7212(9) 0.218(10) Uani 1 1 d . . . . .
H32A H 0.194405 0.588590 0.755681 0.327 Uiso 1 1 calc GR . . . .
H32B H 0.151883 0.504600 0.753315 0.327 Uiso 1 1 calc GR . . . .
H32C H 0.133763 0.562536 0.677495 0.327 Uiso 1 1 calc GR . . . .
C34 C 0.3942(11) 0.7561(12) 0.6892(12) 0.202(7) Uani 1 1 d . U . . .
H34A H 0.440021 0.729606 0.720285 0.303 Uiso 1 1 calc GR . . . .
H34B H 0.370319 0.791079 0.724775 0.303 Uiso 1 1 calc GR . . . .
H34C H 0.410973 0.786983 0.645846 0.303 Uiso 1 1 calc GR . . . .
O1 O 0.5880(18) 0.038(3) 0.451(2) 0.76(5) Uani 1 1 d . . . . .


_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 O11 1.881(4) . ?
Cu1 O31 1.891(4) . ?
Cu1 N19 1.923(5) . ?
Cu1 N23 1.933(7) . ?
Mn1 O11 2.324(4) . ?
Mn1 O11 2.324(4) 2_656 ?
Mn1 O31 2.139(4) 2_656 ?
Mn1 O31 2.139(4) . ?
Mn1 N35 2.098(9) . ?
Mn1 N35 2.098(9) 2_656 ?
O11 C12 1.322(7) . ?
O31 C30 1.332(8) . ?
N19 C18 1.271(8) . ?
N19 C20 1.444(8) . ?
C12 C17 1.405(8) . ?
C12 C13 1.394(8) . ?
N23 C24 1.252(15) . ?
N23 C22 1.613(14) . ?
C17 C18 1.442(9) . ?
C17 C16 1.402(8) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.373(9) . ?
N36 N35 1.098(10) . ?
N36 N37 1.131(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.360(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(11) . ?
C30 C25 1.428(15) . ?
C30 C29 1.373(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.508(10) . ?
C15 H15 0.9300 . ?
C24 C25 1.443(16) . ?
C24 C32 1.560(14) . ?
C21 C22 1.374(15) . ?
C21 C33 1.469(12) . ?
C21 C34 1.529(18) . ?
C25 C26 1.462(16) . ?
C29 H29 0.9300 . ?
C29 C28 1.370(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.39(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.27(3) . ?
C28 H28 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
O11 Cu1 O31 84.01(18) . . ?
O11 Cu1 N19 94.8(2) . . ?
O11 Cu1 N23 163.1(2) . . ?
O31 Cu1 N19 168.49(19) . . ?
O31 Cu1 N23 90.6(3) . . ?
N19 Cu1 N23 93.6(3) . . ?
O11 Mn1 O11 81.9(2) 2_656 . ?
O31 Mn1 O11 68.73(15) . . ?
O31 Mn1 O11 82.86(16) 2_656 . ?
O31 Mn1 O11 82.86(16) . 2_656 ?
O31 Mn1 O11 68.73(15) 2_656 2_656 ?
O31 Mn1 O31 142.4(2) 2_656 . ?
N35 Mn1 O11 166.6(3) 2_656 . ?
N35 Mn1 O11 91.8(3) . . ?
N35 Mn1 O11 91.8(3) 2_656 2_656 ?
N35 Mn1 O11 166.6(3) . 2_656 ?
N35 Mn1 O31 106.0(3) . . ?
N35 Mn1 O31 98.8(3) 2_656 . ?
N35 Mn1 O31 98.8(3) . 2_656 ?
N35 Mn1 O31 106.0(3) 2_656 2_656 ?
N35 Mn1 N35 96.6(6) 2_656 . ?
Cu1 O11 Mn1 97.14(17) . . ?
C12 O11 Cu1 127.5(3) . . ?
C12 O11 Mn1 135.2(3) . . ?
Cu1 O31 Mn1 103.39(18) . . ?
C30 O31 Cu1 117.8(5) . . ?
C30 O31 Mn1 137.2(5) . . ?
C18 N19 Cu1 123.4(4) . . ?
C18 N19 C20 120.0(5) . . ?
C20 N19 Cu1 116.0(4) . . ?
O11 C12 C17 122.1(5) . . ?
O11 C12 C13 119.8(5) . . ?
C13 C12 C17 118.1(5) . . ?
C24 N23 Cu1 124.6(8) . . ?
C24 N23 C22 128.9(9) . . ?
C22 N23 Cu1 105.7(7) . . ?
C12 C17 C18 123.8(5) . . ?
C16 C17 C12 118.9(6) . . ?
C16 C17 C18 117.3(6) . . ?
N19 C18 C17 126.9(5) . . ?
N19 C18 H18 116.5 . . ?
C17 C18 H18 116.5 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(6) . . ?
C14 C13 H13 119.2 . . ?
N35 N36 N37 175.0(14) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 121.9(6) . . ?
C15 C16 H16 119.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
O31 C30 C25 118.8(9) . . ?
O31 C30 C29 119.7(9) . . ?
C29 C30 C25 121.5(9) . . ?
N19 C20 H20A 108.7 . . ?
N19 C20 H20B 108.7 . . ?
N19 C20 C21 114.0(5) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N23 C24 C25 120.5(8) . . ?
N23 C24 C32 118.0(15) . . ?
C25 C24 C32 121.4(13) . . ?
C20 C21 C34 108.8(10) . . ?
C22 C21 C20 115.5(8) . . ?
C22 C21 C33 112.4(10) . . ?
C22 C21 C34 107.5(11) . . ?
C33 C21 C20 111.1(8) . . ?
C33 C21 C34 100.3(12) . . ?
C30 C25 C24 123.8(8) . . ?
C30 C25 C26 112.3(13) . . ?
C24 C25 C26 124.0(13) . . ?
N36 N35 Mn1 158.6(9) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(13) . . ?
C28 C29 H29 119.7 . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.6(15) . . ?
C27 C26 H26 118.7 . . ?
N23 C22 H22A 108.6 . . ?
N23 C22 H22B 108.6 . . ?
C21 C22 N23 114.6(9) . . ?
C21 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(13) . . ?
C28 C27 H27 119.9 . . ?
C29 C28 H28 118.6 . . ?
C27 C28 C29 122.8(18) . . ?
C27 C28 H28 118.6 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
C21 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_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
_database_code_depnum_ccdc_archive 'CCDC 2116593'
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.	2022-01-05 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

