# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_ee
_database_code_depnum_ccdc_archive 'CCDC 1558061'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H102 Cl6 Cu7 N12 O21 Zn2'
_chemical_formula_weight         2404.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.2759(3)
_cell_length_b                   22.2759(3)
_cell_length_c                   16.4697(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7077.6(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.6894
_cell_measurement_theta_max      28.2479

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             3668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.289
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6049
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2755
_reflns_number_gt                2227
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0898P)²+115.7487P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2755
_refine_ls_number_parameters     246
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1808
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.063
_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
Zn1 Zn 0.0000 0.0000 0.23045(8) 0.0381(4) Uani 1 3 d S T P . .
Cu1 Cu -0.47250(4) -0.14083(4) 0.19860(5) 0.0390(3) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0548(6) Uani 1 6 d S T P . .
Cl1 Cl -0.55311(11) -0.16437(13) 0.09885(11) 0.0625(6) Uani 1 1 d . . . . .
O1 O -0.4057(2) -0.1272(3) 0.1177(3) 0.0459(12) Uani 1 1 d . . . . .
O2 O -0.0969(3) -0.0318(3) 0.2183(4) 0.0566(13) Uani 1 1 d . U . . .
O3 O -0.0885(3) -0.0270(4) 0.0851(4) 0.094(2) Uani 1 1 d . U . . .
N1 N -0.5366(3) -0.1447(3) 0.2858(3) 0.0436(13) Uani 1 1 d . . . . .
H1A H -0.5593 -0.1229 0.2690 0.052 Uiso 1 1 d R U . A .
H1B H -0.5681 -0.1891 0.2967 0.052 Uiso 1 1 d R U . . .
N2 N -0.4037(3) -0.1055(4) 0.2865(3) 0.0563(18) Uani 1 1 d . . . . .
C7 C -0.3397(4) -0.0877(4) 0.2801(4) 0.053(2) Uani 1 1 d . . . . .
H7 H -0.3133 -0.0747 0.3274 0.063 Uiso 1 1 calc R U . . .
C8 C -0.3053(3) -0.0863(4) 0.2055(4) 0.0397(15) Uani 1 1 d . . . . .
C9 C -0.2348(3) -0.0646(4) 0.2099(4) 0.0421(15) Uani 1 1 d . . . . .
H9 H -0.2131 -0.0534 0.2604 0.051 Uiso 1 1 calc R U . . .
C10 C -0.1966(3) -0.0593(4) 0.1428(4) 0.0446(16) Uani 1 1 d . . . . .
C11 C -0.2301(4) -0.0754(5) 0.0668(5) 0.059(2) Uani 1 1 d . . . . .
H11 H -0.2048 -0.0711 0.0201 0.071 Uiso 1 1 calc R U . . .
C12 C -0.2986(4) -0.0968(5) 0.0607(4) 0.057(2) Uani 1 1 d . . . . .
H12 H -0.3190 -0.1069 0.0095 0.069 Uiso 1 1 calc R U . . .
C13 C -0.3399(3) -0.1045(3) 0.1288(4) 0.0400(15) Uani 1 1 d . . . . .
C14 C -0.1222(4) -0.0377(4) 0.1488(5) 0.055(2) Uani 1 1 d . . . . .
O2W O 0.0000 0.0000 0.5000 0.124(5) Uani 1 6 d GS TU P . .
H2WB H -0.0480 -0.0164 0.5110 0.186 Uiso 0.1667 1 d R U P . .
H2WA H 0.0103 -0.0362 0.5110 0.186 Uiso 0.1667 1 d R U P . .
C1 C -0.4927(6) -0.1004(8) 0.3567(5) 0.030(3) Uani 0.512(16) 1 d D U P A 1
H1 H -0.4701 -0.0512 0.3420 0.036 Uiso 0.512(16) 1 calc R U P A 1
C2 C -0.5368(3) -0.1136(4) 0.4319(4) 0.0514(18) Uani 0.512(16) 1 d D U P A 1
H2A H -0.5545 -0.0817 0.4317 0.062 Uiso 0.512(16) 1 calc R U P A 1
H2B H -0.5763 -0.1602 0.4287 0.062 Uiso 0.512(16) 1 calc R U P A 1
C3 C -0.5008(6) -0.1061(12) 0.5102(6) 0.076(6) Uani 0.512(16) 1 d D U P A 1
H3A H -0.5085 -0.1512 0.5271 0.091 Uiso 0.512(16) 1 calc R U P A 1
H3B H -0.5203 -0.0897 0.5513 0.091 Uiso 0.512(16) 1 calc R U P A 1
C4 C -0.4245(6) -0.0568(11) 0.5043(10) 0.074(6) Uani 0.512(16) 1 d D U P A 1
H4A H -0.4030 -0.0565 0.5556 0.089 Uiso 0.512(16) 1 calc R U P A 1
H4B H -0.4168 -0.0105 0.4950 0.089 Uiso 0.512(16) 1 calc R U P A 1
C5 C -0.3899(3) -0.0748(5) 0.4370(4) 0.060(2) Uani 0.512(16) 1 d D U P A 1
H5A H -0.3549 -0.0321 0.4119 0.072 Uiso 0.512(16) 1 calc R U P A 1
H5B H -0.3664 -0.0973 0.4609 0.072 Uiso 0.512(16) 1 calc R U P A 1
C6 C -0.4383(5) -0.1214(6) 0.3716(6) 0.026(3) Uani 0.512(16) 1 d D U P A 1
H6 H -0.4592 -0.1706 0.3859 0.032 Uiso 0.512(16) 1 calc R U P A 1
C6A C -0.4281(5) -0.0800(9) 0.3590(6) 0.054(5) Uani 0.488(16) 1 d D U P A 2
H6A H -0.4218 -0.0342 0.3460 0.065 Uiso 0.488(16) 1 calc R U P A 2
C3A C -0.4870(6) -0.0689(8) 0.4990(7) 0.044(4) Uani 0.488(16) 1 d D U P A 2
H3AA H -0.4647 -0.0205 0.4833 0.053 Uiso 0.488(16) 1 calc R U P A 2
H3AB H -0.5128 -0.0746 0.5486 0.053 Uiso 0.488(16) 1 calc R U P A 2
C1A C -0.5041(6) -0.1313(9) 0.3634(8) 0.049(5) Uani 0.488(16) 1 d D U P A 2
H1AA H -0.5070 -0.1751 0.3794 0.059 Uiso 0.488(16) 1 calc R U P A 2
C4A C -0.4326(7) -0.0894(10) 0.5139(6) 0.051(5) Uani 0.488(16) 1 d D U P A 2
H4AA H -0.4547 -0.1382 0.5275 0.062 Uiso 0.488(16) 1 calc R U P A 2
H4AB H -0.4030 -0.0628 0.5588 0.062 Uiso 0.488(16) 1 calc R U P A 2
C2A C -0.5368(3) -0.1136(4) 0.4319(4) 0.0514(18) Uani 0.488(16) 1 d D U P A 2
H2AA H -0.5726 -0.1564 0.4559 0.062 Uiso 0.488(16) 1 calc R U P A 2
H2AB H -0.5592 -0.0894 0.4098 0.062 Uiso 0.488(16) 1 calc R U P A 2
C5A C -0.3899(3) -0.0748(5) 0.4370(4) 0.060(2) Uani 0.488(16) 1 d D U P A 2
H5AA H -0.3499 -0.0286 0.4408 0.072 Uiso 0.488(16) 1 calc R U P A 2
H5AB H -0.3729 -0.1072 0.4342 0.072 Uiso 0.488(16) 1 calc R U P A 2
O1W O 0.0195(14) 0.0302(10) 0.3544(12) 0.092(5) Uani 0.3333 1 d . U P . .
H1WA H 0.0509 0.0737 0.3688 0.138 Uiso 0.3333 1 d R U P . .
H1WC H -0.0065 -0.0061 0.3907 0.138 Uiso 0.3333 1 d R U P . .


_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
Zn1 O2 1.917(5) . ?
Zn1 O2 1.917(5) 3 ?
Zn1 O2 1.917(5) 2 ?
Zn1 O1W 2.125(19) 3 ?
Zn1 O1W 2.125(19) 2 ?
Zn1 O1W 2.125(19) . ?
Cu1 O1 1.906(4) . ?
Cu1 N2 1.964(6) . ?
Cu1 N1 1.996(5) . ?
Cu1 Cl1 2.293(2) . ?
Cu1 Cl1 2.877(2) 14_445 ?
Cu2 O3 2.242(5) . ?
Cu2 O3 2.242(5) 12 ?
Cu2 O3 2.242(5) 3 ?
Cu2 O3 2.242(5) 2 ?
Cu2 O3 2.242(5) 11 ?
Cu2 O3 2.242(5) 10 ?
Cl1 Cu1 2.877(2) 15_455 ?
O1 C13 1.302(8) . ?
O2 C14 1.254(10) . ?
O3 C14 1.241(10) . ?
N1 C1A 1.425(15) . ?
N1 C1 1.526(14) . ?
N2 C7 1.279(9) . ?
N2 C6A 1.534(14) . ?
N2 C6 1.553(12) . ?
C7 C8 1.440(9) . ?
C8 C9 1.396(9) . ?
C8 C13 1.429(9) . ?
C9 C10 1.364(9) . ?
C10 C11 1.409(11) . ?
C10 C14 1.480(10) . ?
C11 C12 1.354(11) . ?
C12 C13 1.407(9) . ?
C1 C2 1.515(8) . ?
C1 C6 1.524(9) . ?
C2 C3 1.484(9) . ?
C3 C4 1.495(10) . ?
C4 C5 1.514(9) . ?
C5 C6 1.510(8) . ?
C6A C1A 1.498(9) . ?
C6A C5A 1.514(9) . ?
C3A C4A 1.513(9) . ?
C3A C2A 1.528(9) . ?
C1A C2A 1.499(9) . ?
C4A C5A 1.519(9) . ?
O1W O1W 1.02(3) 2 ?
O1W O1W 1.02(3) 3 ?

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 Zn1 O2 118.93(6) . 3 ?
O2 Zn1 O2 118.93(6) . 2 ?
O2 Zn1 O2 118.93(6) 3 2 ?
O2 Zn1 O1W 104.2(8) . 3 ?
O2 Zn1 O1W 103.4(8) 3 3 ?
O2 Zn1 O1W 79.9(5) 2 3 ?
O2 Zn1 O1W 79.9(5) . 2 ?
O2 Zn1 O1W 104.2(8) 3 2 ?
O2 Zn1 O1W 103.4(8) 2 2 ?
O1W Zn1 O1W 27.8(9) 3 2 ?
O2 Zn1 O1W 103.4(8) . . ?
O2 Zn1 O1W 79.9(5) 3 . ?
O2 Zn1 O1W 104.2(8) 2 . ?
O1W Zn1 O1W 27.8(9) 3 . ?
O1W Zn1 O1W 27.8(9) 2 . ?
O1 Cu1 N2 93.5(2) . . ?
O1 Cu1 N1 174.1(2) . . ?
N2 Cu1 N1 83.4(2) . . ?
O1 Cu1 Cl1 89.73(15) . . ?
N2 Cu1 Cl1 170.0(2) . . ?
N1 Cu1 Cl1 92.51(17) . . ?
O1 Cu1 Cl1 92.02(17) . 14_445 ?
N2 Cu1 Cl1 88.4(2) . 14_445 ?
N1 Cu1 Cl1 92.92(19) . 14_445 ?
Cl1 Cu1 Cl1 100.93(11) . 14_445 ?
O3 Cu2 O3 94.9(3) . 12 ?
O3 Cu2 O3 85.1(3) . 3 ?
O3 Cu2 O3 180.0(6) 12 3 ?
O3 Cu2 O3 85.1(3) . 2 ?
O3 Cu2 O3 94.9(3) 12 2 ?
O3 Cu2 O3 85.1(3) 3 2 ?
O3 Cu2 O3 94.9(3) . 11 ?
O3 Cu2 O3 85.1(3) 12 11 ?
O3 Cu2 O3 94.9(3) 3 11 ?
O3 Cu2 O3 180.0(4) 2 11 ?
O3 Cu2 O3 180.0(3) . 10 ?
O3 Cu2 O3 85.1(3) 12 10 ?
O3 Cu2 O3 94.9(3) 3 10 ?
O3 Cu2 O3 94.9(3) 2 10 ?
O3 Cu2 O3 85.1(3) 11 10 ?
Cu1 Cl1 Cu1 117.65(7) . 15_455 ?
C13 O1 Cu1 126.9(4) . . ?
C14 O2 Zn1 119.8(5) . . ?
C14 O3 Cu2 161.0(7) . . ?
C1A N1 Cu1 111.0(5) . . ?
C1 N1 Cu1 108.0(4) . . ?
C7 N2 C6A 119.7(6) . . ?
C7 N2 C6 119.6(6) . . ?
C7 N2 Cu1 126.1(5) . . ?
C6A N2 Cu1 111.9(5) . . ?
C6 N2 Cu1 112.1(4) . . ?
N2 C7 C8 125.2(6) . . ?
C9 C8 C13 119.9(6) . . ?
C9 C8 C7 117.3(6) . . ?
C13 C8 C7 122.8(6) . . ?
C10 C9 C8 122.3(6) . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 C14 121.6(7) . . ?
C11 C10 C14 120.5(6) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C13 122.4(7) . . ?
O1 C13 C12 118.4(6) . . ?
O1 C13 C8 125.3(6) . . ?
C12 C13 C8 116.3(6) . . ?
O3 C14 O2 123.8(8) . . ?
O3 C14 C10 118.5(8) . . ?
O2 C14 C10 117.8(7) . . ?
C2 C1 C6 110.3(7) . . ?
C2 C1 N1 110.9(8) . . ?
C6 C1 N1 106.0(8) . . ?
C3 C2 C1 115.3(7) . . ?
C2 C3 C4 112.2(11) . . ?
C3 C4 C5 113.3(10) . . ?
C6 C5 C4 114.9(7) . . ?
C5 C6 C1 107.9(8) . . ?
C5 C6 N2 112.7(7) . . ?
C1 C6 N2 99.4(7) . . ?
C1A C6A C5A 113.3(10) . . ?
C1A C6A N2 103.2(10) . . ?
C5A C6A N2 113.5(10) . . ?
C4A C3A C2A 110.5(9) . . ?
N1 C1A C6A 112.3(11) . . ?
N1 C1A C2A 117.8(10) . . ?
C6A C1A C2A 110.4(9) . . ?
C3A C4A C5A 108.2(9) . . ?
C1A C2A C3A 115.2(7) . . ?
C6A C5A C4A 115.0(7) . . ?
O1W O1W O1W 59.997(4) 2 3 ?
O1W O1W Zn1 76.1(4) 2 . ?
O1W O1W Zn1 76.1(4) 3 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N2 C7 C8 -157.0(10) . . . . ?
C6 N2 C7 C8 165.7(8) . . . . ?
Cu1 N2 C7 C8 4.1(13) . . . . ?
N2 C7 C8 C9 179.2(8) . . . . ?
N2 C7 C8 C13 0.6(13) . . . . ?
C13 C8 C9 C10 0.7(11) . . . . ?
C7 C8 C9 C10 -178.0(7) . . . . ?
C8 C9 C10 C11 1.0(11) . . . . ?
C8 C9 C10 C14 -178.6(7) . . . . ?
C9 C10 C11 C12 -1.3(13) . . . . ?
C14 C10 C11 C12 178.3(8) . . . . ?
C10 C11 C12 C13 -0.1(14) . . . . ?
Cu1 O1 C13 C12 -178.9(5) . . . . ?
Cu1 O1 C13 C8 1.1(10) . . . . ?
C11 C12 C13 O1 -178.2(8) . . . . ?
C11 C12 C13 C8 1.8(12) . . . . ?
C9 C8 C13 O1 177.9(7) . . . . ?
C7 C8 C13 O1 -3.4(12) . . . . ?
C9 C8 C13 C12 -2.1(10) . . . . ?
C7 C8 C13 C12 176.5(7) . . . . ?
Cu2 O3 C14 O2 -1(3) . . . . ?
Cu2 O3 C14 C10 180.0(18) . . . . ?
Zn1 O2 C14 O3 3.4(12) . . . . ?
Zn1 O2 C14 C10 -177.2(5) . . . . ?
C9 C10 C14 O3 -172.8(8) . . . . ?
C11 C10 C14 O3 7.5(12) . . . . ?
C9 C10 C14 O2 7.8(11) . . . . ?
C11 C10 C14 O2 -171.9(8) . . . . ?
Cu1 N1 C1 C2 -167.1(6) . . . . ?
Cu1 N1 C1 C6 -47.4(9) . . . . ?
C6 C1 C2 C3 31.5(16) . . . . ?
N1 C1 C2 C3 148.5(12) . . . . ?
C1 C2 C3 C4 27(2) . . . . ?
C2 C3 C4 C5 -54(3) . . . . ?
C3 C4 C5 C6 20(2) . . . . ?
C4 C5 C6 C1 37.7(15) . . . . ?
C4 C5 C6 N2 146.5(13) . . . . ?
C2 C1 C6 C5 -64.4(12) . . . . ?
N1 C1 C6 C5 175.5(7) . . . . ?
C2 C1 C6 N2 178.0(8) . . . . ?
N1 C1 C6 N2 57.8(9) . . . . ?
C7 N2 C6 C5 36.4(11) . . . . ?
Cu1 N2 C6 C5 -159.7(6) . . . . ?
C7 N2 C6 C1 150.4(9) . . . . ?
Cu1 N2 C6 C1 -45.6(9) . . . . ?
C7 N2 C6A C1A -158.5(12) . . . . ?
Cu1 N2 C6A C1A 37.9(14) . . . . ?
C7 N2 C6A C5A -35.4(15) . . . . ?
Cu1 N2 C6A C5A 160.9(8) . . . . ?
Cu1 N1 C1A C6A 34.2(16) . . . . ?
Cu1 N1 C1A C2A 164.1(10) . . . . ?
C5A C6A C1A N1 -169.2(12) . . . . ?
N2 C6A C1A N1 -46.1(17) . . . . ?
C5A C6A C1A C2A 57(2) . . . . ?
N2 C6A C1A C2A -179.7(12) . . . . ?
C2A C3A C4A C5A 63.3(16) . . . . ?
N1 C1A C2A C3A -153.0(12) . . . . ?
C6A C1A C2A C3A -22.2(19) . . . . ?
C4A C3A C2A C1A -37.3(16) . . . . ?
C1A C6A C5A C4A -30.3(18) . . . . ?
N2 C6A C5A C4A -147.6(11) . . . . ?
C3A C4A C5A C6A -29.2(17) . . . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -3.235
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_qq
_database_code_depnum_ccdc_archive 'CCDC 1558060'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H102 Cl6 Cu7 Mn2 N12 O21'
_chemical_formula_weight         2383.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.3264(3)
_cell_length_b                   22.3264(3)
_cell_length_c                   16.4388(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7096.4(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7623
_cell_measurement_theta_min      2.6927
_cell_measurement_theta_max      25.6876

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             3639
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.043
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8603
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.050
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2769
_reflns_number_gt                2180
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0579P)²+83.7578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2769
_refine_ls_number_parameters     246
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.059
_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
Mn1 Mn 0.0000 0.0000 0.22448(9) 0.0344(3) Uani 1 3 d S T P . .
Cu1 Cu -0.47210(3) -0.14078(3) 0.19513(4) 0.0335(2) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0371(4) Uani 1 6 d S T P . .
Cl1 Cl -0.55343(8) -0.16440(10) 0.09708(9) 0.0583(5) Uani 1 1 d . . . . .
O1 O -0.40666(18) -0.1281(2) 0.1134(2) 0.0392(9) Uani 1 1 d . . . . .
O2 O -0.0994(2) -0.0330(3) 0.2094(4) 0.0750(15) Uani 1 1 d . U . . .
O3 O -0.0882(3) -0.0238(3) 0.0753(4) 0.0911(18) Uani 1 1 d . U . . .
N1 N -0.5355(2) -0.1447(2) 0.2832(3) 0.0385(10) Uani 1 1 d . . . . .
H1A H -0.5581 -0.1230 0.2664 0.046 Uiso 1 1 d R U . A .
H1B H -0.5670 -0.1892 0.2941 0.046 Uiso 1 1 d R U . . .
N2 N -0.4028(2) -0.1058(3) 0.2820(3) 0.0512(14) Uani 1 1 d . . . . .
C7 C -0.3386(3) -0.0874(3) 0.2744(3) 0.0472(15) Uani 1 1 d . . . . .
H7 H -0.3115 -0.0742 0.3212 0.057 Uiso 1 1 calc R U . . .
C8 C -0.3057(3) -0.0859(3) 0.1985(3) 0.0356(12) Uani 1 1 d . . . . .
C9 C -0.2344(3) -0.0638(3) 0.2022(4) 0.0404(13) Uani 1 1 d . . . . .
H9 H -0.2122 -0.0527 0.2524 0.048 Uiso 1 1 calc R U . . .
C10 C -0.1974(3) -0.0584(3) 0.1333(4) 0.0433(14) Uani 1 1 d . . . . .
C11 C -0.2317(3) -0.0744(4) 0.0586(4) 0.0576(18) Uani 1 1 d . . . . .
H11 H -0.2068 -0.0691 0.0113 0.069 Uiso 1 1 calc R U . . .
C12 C -0.3007(3) -0.0974(3) 0.0532(4) 0.0536(16) Uani 1 1 d . . . . .
H12 H -0.3220 -0.1086 0.0025 0.064 Uiso 1 1 calc R U . . .
C13 C -0.3405(3) -0.1047(3) 0.1231(3) 0.0373(12) Uani 1 1 d . . . . .
C14 C -0.1226(3) -0.0364(3) 0.1389(5) 0.0603(19) Uani 1 1 d . . . . .
O2W O 0.0000 0.0000 0.5000 0.117(4) Uani 1 6 d GS TU P . .
H2WB H -0.0480 -0.0164 0.5110 0.176 Uiso 0.1667 1 d R U P . .
H2WA H 0.0103 -0.0362 0.5110 0.176 Uiso 0.1667 1 d R U P . .
C1 C -0.4906(4) -0.0998(6) 0.3533(4) 0.021(2) Uani 0.528(13) 1 d D U P A 1
H1 H -0.4683 -0.0509 0.3382 0.025 Uiso 0.528(13) 1 calc R U P A 1
C2 C -0.5339(3) -0.1128(3) 0.4297(3) 0.0490(15) Uani 0.528(13) 1 d D U P A 1
H2A H -0.5525 -0.0818 0.4291 0.059 Uiso 0.528(13) 1 calc R U P A 1
H2B H -0.5728 -0.1597 0.4273 0.059 Uiso 0.528(13) 1 calc R U P A 1
C3 C -0.4978(6) -0.1040(11) 0.5077(6) 0.087(6) Uani 0.528(13) 1 d D U P A 1
H3A H -0.5067 -0.1488 0.5269 0.104 Uiso 0.528(13) 1 calc R U P A 1
H3B H -0.5162 -0.0855 0.5478 0.104 Uiso 0.528(13) 1 calc R U P A 1
C4 C -0.4216(6) -0.0567(9) 0.5004(9) 0.082(6) Uani 0.528(13) 1 d D U P A 1
H4A H -0.4001 -0.0572 0.5515 0.098 Uiso 0.528(13) 1 calc R U P A 1
H4B H -0.4128 -0.0100 0.4919 0.098 Uiso 0.528(13) 1 calc R U P A 1
C5 C -0.3874(3) -0.0748(4) 0.4322(3) 0.0573(17) Uani 0.528(13) 1 d D U P A 1
H5A H -0.3525 -0.0322 0.4071 0.069 Uiso 0.528(13) 1 calc R U P A 1
H5B H -0.3640 -0.0974 0.4556 0.069 Uiso 0.528(13) 1 calc R U P A 1
C6 C -0.4359(4) -0.1209(4) 0.3668(5) 0.019(2) Uani 0.528(13) 1 d D U P A 1
H6 H -0.4568 -0.1700 0.3811 0.023 Uiso 0.528(13) 1 calc R U P A 1
C6A C -0.4276(5) -0.0821(8) 0.3550(5) 0.053(4) Uani 0.472(13) 1 d D U P A 2
H6A H -0.4218 -0.0366 0.3420 0.064 Uiso 0.472(13) 1 calc R U P A 2
C3A C -0.4817(5) -0.0652(6) 0.4949(6) 0.037(3) Uani 0.472(13) 1 d D U P A 2
H3AA H -0.4585 -0.0176 0.4762 0.045 Uiso 0.472(13) 1 calc R U P A 2
H3AB H -0.5060 -0.0679 0.5449 0.045 Uiso 0.472(13) 1 calc R U P A 2
C1A C -0.5031(5) -0.1323(8) 0.3608(8) 0.052(5) Uani 0.472(13) 1 d D U P A 2
H1AA H -0.5068 -0.1763 0.3769 0.062 Uiso 0.472(13) 1 calc R U P A 2
C4A C -0.4286(6) -0.0877(8) 0.5106(5) 0.042(4) Uani 0.472(13) 1 d D U P A 2
H4AA H -0.3982 -0.0612 0.5549 0.050 Uiso 0.472(13) 1 calc R U P A 2
H4AB H -0.4515 -0.1364 0.5248 0.050 Uiso 0.472(13) 1 calc R U P A 2
C2A C -0.5339(3) -0.1128(3) 0.4297(3) 0.0490(15) Uani 0.472(13) 1 d D U P A 2
H2AA H -0.5685 -0.1549 0.4561 0.059 Uiso 0.472(13) 1 calc R U P A 2
H2AB H -0.5574 -0.0898 0.4075 0.059 Uiso 0.472(13) 1 calc R U P A 2
C5A C -0.3874(3) -0.0748(4) 0.4322(3) 0.0573(17) Uani 0.472(13) 1 d D U P A 2
H5AA H -0.3477 -0.0285 0.4341 0.069 Uiso 0.472(13) 1 calc R U P A 2
H5AB H -0.3703 -0.1070 0.4298 0.069 Uiso 0.472(13) 1 calc R U P A 2
O1W O 0.0260(10) 0.0363(9) 0.3489(10) 0.099(4) Uani 0.3333 1 d . U P . .
H1WA H 0.0575 0.0798 0.3633 0.148 Uiso 0.3333 1 d R U P . .
H1WC H 0.0000 0.0000 0.3853 0.148 Uiso 1 3 d R U P . .


_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
Mn1 O2 1.972(5) 3 ?
Mn1 O2 1.972(5) 2 ?
Mn1 O2 1.972(5) . ?
Mn1 O1W 2.170(17) 3 ?
Mn1 O1W 2.170(17) . ?
Mn1 O1W 2.170(17) 2 ?
Cu1 O1 1.898(3) . ?
Cu1 N2 1.958(5) . ?
Cu1 N1 1.995(4) . ?
Cu1 Cl1 2.2839(15) . ?
Cu1 Cl1 2.8932(17) 14_445 ?
Cu2 O3 2.155(4) . ?
Cu2 O3 2.155(4) 12 ?
Cu2 O3 2.155(4) 3 ?
Cu2 O3 2.155(4) 10 ?
Cu2 O3 2.155(4) 11 ?
Cu2 O3 2.155(4) 2 ?
Cl1 Cu1 2.8934(17) 15_455 ?
O1 C13 1.307(6) . ?
O2 C14 1.257(9) . ?
O3 C14 1.244(9) . ?
N1 C1A 1.423(14) . ?
N1 C1 1.527(10) . ?
N2 C7 1.284(7) . ?
N2 C6A 1.523(12) . ?
N2 C6 1.536(9) . ?
C7 C8 1.439(7) . ?
C8 C13 1.411(8) . ?
C8 C9 1.412(7) . ?
C9 C10 1.372(8) . ?
C10 C11 1.396(9) . ?
C10 C14 1.489(8) . ?
C11 C12 1.361(9) . ?
C12 C13 1.412(7) . ?
C1 C2 1.522(7) . ?
C1 C6 1.529(8) . ?
C2 C3 1.475(9) . ?
C3 C4 1.493(9) . ?
C4 C5 1.521(9) . ?
C5 C6 1.507(7) . ?
C6A C1A 1.490(9) . ?
C6A C5A 1.515(9) . ?
C3A C4A 1.524(9) . ?
C3A C2A 1.549(8) . ?
C1A C2A 1.497(9) . ?
C4A C5A 1.524(8) . ?
O1W O1W 1.25(3) 3 ?
O1W O1W 1.25(3) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O2 118.44(8) 3 2 ?
O2 Mn1 O2 118.44(8) 3 . ?
O2 Mn1 O2 118.44(8) 2 . ?
O2 Mn1 O1W 107.4(6) 3 3 ?
O2 Mn1 O1W 77.8(5) 2 3 ?
O2 Mn1 O1W 105.6(7) . 3 ?
O2 Mn1 O1W 77.8(5) 3 . ?
O2 Mn1 O1W 105.6(7) 2 . ?
O2 Mn1 O1W 107.4(6) . . ?
O1W Mn1 O1W 33.6(7) 3 . ?
O2 Mn1 O1W 105.6(7) 3 2 ?
O2 Mn1 O1W 107.4(6) 2 2 ?
O2 Mn1 O1W 77.8(5) . 2 ?
O1W Mn1 O1W 33.6(7) 3 2 ?
O1W Mn1 O1W 33.6(7) . 2 ?
O1 Cu1 N2 93.46(16) . . ?
O1 Cu1 N1 174.65(18) . . ?
N2 Cu1 N1 83.69(18) . . ?
O1 Cu1 Cl1 89.94(12) . . ?
N2 Cu1 Cl1 170.11(18) . . ?
N1 Cu1 Cl1 92.15(13) . . ?
O1 Cu1 Cl1 93.11(13) . 14_445 ?
N2 Cu1 Cl1 87.18(18) . 14_445 ?
N1 Cu1 Cl1 91.27(15) . 14_445 ?
Cl1 Cu1 Cl1 101.92(9) . 14_445 ?
O3 Cu2 O3 89.7(3) . 12 ?
O3 Cu2 O3 90.3(3) . 3 ?
O3 Cu2 O3 180.0(5) 12 3 ?
O3 Cu2 O3 180.00(19) . 10 ?
O3 Cu2 O3 90.3(3) 12 10 ?
O3 Cu2 O3 89.7(3) 3 10 ?
O3 Cu2 O3 89.7(3) . 11 ?
O3 Cu2 O3 90.3(3) 12 11 ?
O3 Cu2 O3 89.7(3) 3 11 ?
O3 Cu2 O3 90.3(3) 10 11 ?
O3 Cu2 O3 90.3(3) . 2 ?
O3 Cu2 O3 89.7(3) 12 2 ?
O3 Cu2 O3 90.3(3) 3 2 ?
O3 Cu2 O3 89.7(3) 10 2 ?
O3 Cu2 O3 180.0(3) 11 2 ?
Cu1 Cl1 Cu1 116.83(6) . 15_455 ?
C13 O1 Cu1 127.2(3) . . ?
C14 O2 Mn1 119.5(5) . . ?
C14 O3 Cu2 157.5(6) . . ?
C1A N1 Cu1 111.3(5) . . ?
C1 N1 Cu1 107.5(3) . . ?
C7 N2 C6A 120.4(5) . . ?
C7 N2 C6 119.7(5) . . ?
C7 N2 Cu1 126.2(4) . . ?
C6A N2 Cu1 111.1(4) . . ?
C6 N2 Cu1 112.1(3) . . ?
N2 C7 C8 124.4(5) . . ?
C13 C8 C9 119.9(5) . . ?
C13 C8 C7 123.8(5) . . ?
C9 C8 C7 116.3(5) . . ?
C10 C9 C8 121.3(5) . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 C14 120.4(6) . . ?
C11 C10 C14 121.3(6) . . ?
C12 C11 C10 121.8(5) . . ?
C11 C12 C13 121.2(6) . . ?
O1 C13 C8 124.7(5) . . ?
O1 C13 C12 117.9(5) . . ?
C8 C13 C12 117.4(5) . . ?
O3 C14 O2 124.8(7) . . ?
O3 C14 C10 119.2(8) . . ?
O2 C14 C10 116.0(6) . . ?
C2 C1 N1 110.6(6) . . ?
C2 C1 C6 110.5(6) . . ?
N1 C1 C6 105.7(6) . . ?
C3 C2 C1 116.1(6) . . ?
C2 C3 C4 112.2(10) . . ?
C3 C4 C5 114.7(9) . . ?
C6 C5 C4 115.0(6) . . ?
C5 C6 C1 107.8(6) . . ?
C5 C6 N2 113.3(6) . . ?
C1 C6 N2 99.8(6) . . ?
C1A C6A C5A 114.4(9) . . ?
C1A C6A N2 105.1(8) . . ?
C5A C6A N2 113.5(9) . . ?
C4A C3A C2A 109.4(8) . . ?
N1 C1A C6A 111.2(10) . . ?
N1 C1A C2A 118.2(9) . . ?
C6A C1A C2A 110.0(8) . . ?
C5A C4A C3A 106.8(7) . . ?
C1A C2A C3A 115.2(6) . . ?
C6A C5A C4A 114.8(6) . . ?
O1W O1W O1W 60.002(4) 3 2 ?
O1W O1W Mn1 73.2(4) 3 . ?
O1W O1W Mn1 73.2(4) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 O1 C13 1.2(5) . . . . ?
Cl1 Cu1 O1 C13 171.9(4) . . . . ?
Cl1 Cu1 O1 C13 -86.2(4) 14_445 . . . ?
C6A N2 C7 C8 -157.7(9) . . . . ?
C6 N2 C7 C8 166.4(6) . . . . ?
Cu1 N2 C7 C8 3.8(10) . . . . ?
N2 C7 C8 C13 -0.2(10) . . . . ?
N2 C7 C8 C9 179.6(6) . . . . ?
C13 C8 C9 C10 1.8(8) . . . . ?
C7 C8 C9 C10 -178.0(5) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C8 C9 C10 C14 -178.8(5) . . . . ?
C9 C10 C11 C12 -2.5(10) . . . . ?
C14 C10 C11 C12 177.1(6) . . . . ?
C10 C11 C12 C13 1.5(11) . . . . ?
Cu1 O1 C13 C8 1.5(8) . . . . ?
Cu1 O1 C13 C12 -178.1(4) . . . . ?
C9 C8 C13 O1 177.5(5) . . . . ?
C7 C8 C13 O1 -2.6(9) . . . . ?
C9 C8 C13 C12 -2.8(8) . . . . ?
C7 C8 C13 C12 177.0(6) . . . . ?
C11 C12 C13 O1 -179.1(6) . . . . ?
C11 C12 C13 C8 1.2(9) . . . . ?
Cu2 O3 C14 O2 6.7(19) . . . . ?
Cu2 O3 C14 C10 -172.1(10) . . . . ?
Mn1 O2 C14 O3 4.2(10) . . . . ?
Mn1 O2 C14 C10 -177.0(4) . . . . ?
C9 C10 C14 O3 -171.4(6) . . . . ?
C11 C10 C14 O3 9.0(9) . . . . ?
C9 C10 C14 O2 9.6(9) . . . . ?
C11 C10 C14 O2 -169.9(6) . . . . ?
Cu1 N1 C1 C2 -167.2(5) . . . . ?
Cu1 N1 C1 C6 -47.6(7) . . . . ?
N1 C1 C2 C3 149.5(11) . . . . ?
C6 C1 C2 C3 32.9(13) . . . . ?
C1 C2 C3 C4 24(2) . . . . ?
C2 C3 C4 C5 -52(2) . . . . ?
C3 C4 C5 C6 19(2) . . . . ?
C4 C5 C6 C1 37.2(12) . . . . ?
C4 C5 C6 N2 146.6(11) . . . . ?
C2 C1 C6 C5 -63.8(9) . . . . ?
N1 C1 C6 C5 176.6(6) . . . . ?
C2 C1 C6 N2 177.8(6) . . . . ?
N1 C1 C6 N2 58.1(7) . . . . ?
C7 N2 C6 C5 35.4(9) . . . . ?
Cu1 N2 C6 C5 -159.7(5) . . . . ?
C7 N2 C6 C1 149.7(7) . . . . ?
Cu1 N2 C6 C1 -45.4(7) . . . . ?
C7 N2 C6A C1A -158.9(11) . . . . ?
Cu1 N2 C6A C1A 37.0(13) . . . . ?
C7 N2 C6A C5A -33.2(14) . . . . ?
Cu1 N2 C6A C5A 162.7(7) . . . . ?
Cu1 N1 C1A C6A 33.8(14) . . . . ?
Cu1 N1 C1A C2A 162.4(9) . . . . ?
C5A C6A C1A N1 -170.6(10) . . . . ?
N2 C6A C1A N1 -45.4(16) . . . . ?
C5A C6A C1A C2A 56.5(18) . . . . ?
N2 C6A C1A C2A -178.3(10) . . . . ?
C2A C3A C4A C5A 65.4(12) . . . . ?
N1 C1A C2A C3A -149.5(10) . . . . ?
C6A C1A C2A C3A -20.3(17) . . . . ?
C4A C3A C2A C1A -39.8(13) . . . . ?
C1A C6A C5A C4A -29.6(16) . . . . ?
N2 C6A C5A C4A -150.2(10) . . . . ?
C3A C4A C5A C6A -31.1(13) . . . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.110

