# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1856149'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-09-10 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            'C46 H44 Cd Cu2 N4 O10'
_chemical_formula_weight         1052.36

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.517(7)
_cell_length_b                   14.199(7)
_cell_length_c                   11.763(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.976(8)
_cell_angle_gamma                90
_cell_volume                     2436.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8822
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.53

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1068.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.355
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   SADABS
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8822
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         25.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2354
_reflns_number_gt                1882
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0737P)²+15.4712P] 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         2354
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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
Cd1 Cd 1.0000 0.0000 1.0000 0.0302(3) Uani 1 4 d S T P . .
Cu1 Cu 0.78504(6) 0.0000 0.94181(9) 0.0338(3) Uani 1 2 d S T P . .
O3 O 1.0068(4) 0.0000 1.1940(5) 0.0448(15) Uani 1 2 d S T P . .
O1 O 0.8675(3) 0.0927(3) 0.9287(4) 0.0380(9) Uani 1 1 d . . . . .
O2 O 0.8608(4) 0.0000 1.1512(5) 0.0469(16) Uani 1 2 d S T P . .
C11 C 0.9443(6) 0.0000 1.2261(8) 0.0342(18) Uani 1 2 d S T P . .
N1 N 0.6959(3) 0.1030(4) 0.9190(5) 0.0419(12) Uani 1 1 d . . . . .
C12 C 0.9739(6) 0.0000 1.3689(7) 0.0359(19) Uani 1 2 d S T P . .
C1 C 0.8362(4) 0.1607(5) 0.8419(6) 0.0411(14) Uani 1 1 d . . . . .
C14 C 0.9343(6) 0.0000 1.5399(8) 0.045(2) Uani 1 2 d S T P . .
H14 H 0.8894 0.0000 1.5666 0.054 Uiso 1 2 calc R U P . .
C2 C 0.8915(6) 0.1952(6) 0.7926(8) 0.066(2) Uani 1 1 d . . . . .
H2 H 0.9499 0.1701 0.8218 0.080 Uiso 1 1 calc R U . . .
C7 C 0.6883(4) 0.1790(5) 0.8558(6) 0.0448(15) Uani 1 1 d . . . . .
C6 C 0.7486(4) 0.2021(5) 0.7997(6) 0.0459(15) Uani 1 1 d . . . . .
C10 C 0.6533(8) 0.0000 1.0520(11) 0.066(3) Uani 1 2 d S T P . .
H10B H 0.6172 0.0000 1.0975 0.079 Uiso 1 2 calc R U P . .
H10A H 0.7173 0.0000 1.1163 0.079 Uiso 1 2 calc R U P . .
C13 C 0.9090(6) 0.0000 1.4114(8) 0.042(2) Uani 1 2 d S T P . .
H13 H 0.8471 0.0000 1.3516 0.050 Uiso 1 2 calc R U P . .
C9 C 0.6342(5) 0.0901(6) 0.9773(8) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.5711 0.0901 0.9098 0.072 Uiso 1 1 calc R U . . .
H9B H 0.6419 0.1427 1.0342 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7217(6) 0.2731(6) 0.7050(9) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.6644 0.3009 0.6765 0.090 Uiso 1 1 calc R U . . .
C4 C 0.7751(7) 0.3022(8) 0.6541(11) 0.105(4) Uani 1 1 d . . . . .
H4 H 0.7533 0.3464 0.5880 0.127 Uiso 1 1 calc R U . . .
C8 C 0.6167(5) 0.2512(6) 0.8382(8) 0.066(2) Uani 1 1 d . . . . .
H8A H 0.5635 0.2416 0.7566 0.099 Uiso 1 1 calc R U . . .
H8B H 0.6408 0.3131 0.8408 0.099 Uiso 1 1 calc R U . . .
H8C H 0.6002 0.2449 0.9060 0.099 Uiso 1 1 calc R U . . .
C3 C 0.8625(7) 0.2661(8) 0.7006(11) 0.106(4) Uani 1 1 d . . . . .
H3 H 0.9016 0.2891 0.6705 0.127 Uiso 1 1 calc R U . . .
O4W O 0.609(4) 1.0000 0.520(3) 0.51(4) Uani 1 2 d S T 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
Cd1 O3 2.232(6) . ?
Cd1 O3 2.232(6) 5_757 ?
Cd1 O1 2.346(4) . ?
Cd1 O1 2.346(4) 6 ?
Cd1 O1 2.346(4) 2_757 ?
Cd1 O1 2.346(4) 5_757 ?
Cu1 O1 1.950(4) 6 ?
Cu1 O1 1.950(4) . ?
Cu1 N1 2.001(5) 6 ?
Cu1 N1 2.001(5) . ?
Cu1 O2 2.178(6) . ?
O3 C11 1.255(10) . ?
O1 C1 1.322(7) . ?
O2 C11 1.239(10) . ?
C11 C12 1.514(11) . ?
N1 C7 1.282(9) . ?
N1 C9 1.483(8) . ?
C12 C13 1.378(12) . ?
C12 C14 1.387(12) 5_758 ?
C1 C2 1.381(9) . ?
C1 C6 1.419(8) . ?
C14 C13 1.367(12) . ?
C14 C12 1.387(12) 5_758 ?
C2 C3 1.389(11) . ?
C7 C6 1.468(9) . ?
C7 C8 1.504(9) . ?
C6 C5 1.411(10) . ?
C10 C9 1.500(10) . ?
C10 C9 1.500(10) 6 ?
C5 C4 1.342(13) . ?
C4 C3 1.380(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O3 180.0 . 5_757 ?
O3 Cd1 O1 87.48(16) . . ?
O3 Cd1 O1 92.52(16) 5_757 . ?
O3 Cd1 O1 87.48(16) . 6 ?
O3 Cd1 O1 92.52(16) 5_757 6 ?
O1 Cd1 O1 68.2(2) . 6 ?
O3 Cd1 O1 92.52(16) . 2_757 ?
O3 Cd1 O1 87.48(16) 5_757 2_757 ?
O1 Cd1 O1 111.8(2) . 2_757 ?
O1 Cd1 O1 180.0 6 2_757 ?
O3 Cd1 O1 92.52(16) . 5_757 ?
O3 Cd1 O1 87.48(16) 5_757 5_757 ?
O1 Cd1 O1 180.0 . 5_757 ?
O1 Cd1 O1 111.8(2) 6 5_757 ?
O1 Cd1 O1 68.2(2) 2_757 5_757 ?
O1 Cu1 O1 84.8(2) 6 . ?
O1 Cu1 N1 89.6(2) 6 6 ?
O1 Cu1 N1 168.2(2) . 6 ?
O1 Cu1 N1 168.2(2) 6 . ?
O1 Cu1 N1 89.6(2) . . ?
N1 Cu1 N1 93.9(3) 6 . ?
O1 Cu1 O2 92.11(17) 6 . ?
O1 Cu1 O2 92.11(17) . . ?
N1 Cu1 O2 98.52(19) 6 . ?
N1 Cu1 O2 98.52(18) . . ?
C11 O3 Cd1 130.8(5) . . ?
C1 O1 Cu1 121.3(4) . . ?
C1 O1 Cd1 130.3(4) . . ?
Cu1 O1 Cd1 99.35(18) . . ?
C11 O2 Cu1 131.4(5) . . ?
O2 C11 O3 125.7(8) . . ?
O2 C11 C12 117.5(7) . . ?
O3 C11 C12 116.8(7) . . ?
C7 N1 C9 118.0(6) . . ?
C7 N1 Cu1 124.0(4) . . ?
C9 N1 Cu1 118.0(5) . . ?
C13 C12 C14 118.3(8) . 5_758 ?
C13 C12 C11 120.0(7) . . ?
C14 C12 C11 121.6(7) 5_758 . ?
O1 C1 C2 119.2(6) . . ?
O1 C1 C6 122.5(6) . . ?
C2 C1 C6 118.2(6) . . ?
C13 C14 C12 120.7(8) . 5_758 ?
C1 C2 C3 122.0(8) . . ?
N1 C7 C6 123.1(6) . . ?
N1 C7 C8 120.7(6) . . ?
C6 C7 C8 116.2(7) . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 C7 119.1(6) . . ?
C1 C6 C7 123.1(6) . . ?
C9 C10 C9 117.2(9) . 6 ?
C14 C13 C12 121.0(8) . . ?
N1 C9 C10 112.0(7) . . ?
C4 C5 C6 122.9(8) . . ?
C5 C4 C3 119.5(8) . . ?
C4 C3 C2 119.5(9) . . ?

_refine_diff_density_max         1.109
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1856152'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-09-10 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 H84 Cu4 Mn N8 O12'
_chemical_formula_weight         1706.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   33.368(10)
_cell_length_b                   11.339(4)
_cell_length_c                   22.334(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.204(4)
_cell_angle_gamma                90
_cell_volume                     7303(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5684
_cell_measurement_theta_min      1.412
_cell_measurement_theta_max      24.499

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             3524.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.386
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16431
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.412
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_full        24.499
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             5684
_reflns_number_gt                3471
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0553P)²] 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         5684
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.005
_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 0.52652(2) 0.27249(5) 0.59109(3) 0.0357(2) Uani 1 1 d . . . . .
Cu2 Cu 0.74381(2) 0.63689(6) 0.54047(4) 0.0479(2) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.5000 0.5000 0.0349(3) Uani 1 2 d S . P . .
O4 O 0.50001(12) 0.5585(3) 0.59085(17) 0.0403(9) Uani 1 1 d . . . . .
O1 O 0.47161(11) 0.3264(3) 0.50877(17) 0.0378(9) Uani 1 1 d . . . . .
O2 O 0.56007(12) 0.3906(3) 0.56771(17) 0.0399(9) Uani 1 1 d . . . . .
O3 O 0.51432(13) 0.3950(3) 0.65438(17) 0.0457(10) Uani 1 1 d . . . . .
O5 O 0.74263(13) 0.6444(3) 0.45355(19) 0.0475(10) Uani 1 1 d . . . . .
N1 N 0.49356(15) 0.1241(3) 0.5873(2) 0.0365(11) Uani 1 1 d . . . . .
O6 O 0.80892(12) 0.6124(3) 0.58930(19) 0.0543(11) Uani 1 1 d . . . . .
N2 N 0.58561(17) 0.2143(3) 0.6668(2) 0.0386(11) Uani 1 1 d . . . . .
N3 N 0.67790(16) 0.6777(4) 0.4944(3) 0.0445(12) Uani 1 1 d . . . . .
C24 C 0.5000 0.5127(5) 0.7500 0.0291(17) Uani 1 2 d S T P . .
H24 H 0.5000 0.4307 0.7500 0.035 Uiso 1 2 calc R U P . .
C21 C 0.50277(17) 0.5715(4) 0.6981(2) 0.0342(13) Uani 1 1 d . . . . .
N4 N 0.74226(18) 0.5577(5) 0.6183(2) 0.0567(14) Uani 1 1 d . . . . .
C1 C 0.44452(18) 0.2567(4) 0.4567(3) 0.0364(13) Uani 1 1 d . . . . .
C20 C 0.50557(17) 0.5025(4) 0.6429(3) 0.0366(13) Uani 1 1 d . . . . .
C19 C 0.5962(2) 0.3546(4) 0.5636(3) 0.0383(14) Uani 1 1 d . . . . .
C7 C 0.46332(19) 0.0728(4) 0.5312(3) 0.0400(14) Uani 1 1 d . . . . .
C25 C 0.7072(2) 0.5995(4) 0.3977(3) 0.0438(15) Uani 1 1 d . . . . .
C30 C 0.6606(2) 0.6071(4) 0.3823(3) 0.0447(15) Uani 1 1 d . . . . .
C14 C 0.62727(19) 0.2702(4) 0.6087(3) 0.0395(14) Uani 1 1 d . . . . .
C6 C 0.44182(18) 0.1329(4) 0.4645(3) 0.0369(13) Uani 1 1 d . . . . .
C12 C 0.6246(2) 0.2241(4) 0.6680(3) 0.0424(15) Uani 1 1 d . . . . .
C2 C 0.41731(19) 0.3069(5) 0.3912(3) 0.0437(15) Uani 1 1 d . . . . .
H2 H 0.4173 0.3883 0.3865 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5862(2) 0.1649(5) 0.7278(3) 0.0492(16) Uani 1 1 d . . . . .
H11A H 0.6020 0.2193 0.7663 0.059 Uiso 1 1 calc R U . . .
H11B H 0.6034 0.0915 0.7405 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5025(2) 0.6939(4) 0.6983(3) 0.0478(16) Uani 1 1 d . . . . .
H22 H 0.5040 0.7355 0.6636 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6483(2) 0.6640(4) 0.4300(3) 0.0454(15) Uani 1 1 d . . . . .
C13 C 0.6697(2) 0.1902(5) 0.7317(3) 0.0584(17) Uani 1 1 d . . . . .
H13A H 0.6699 0.2187 0.7723 0.088 Uiso 1 1 calc R U . . .
H13B H 0.6952 0.2244 0.7292 0.088 Uiso 1 1 calc R U . . .
H13C H 0.6727 0.1059 0.7341 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5386(2) 0.1425(5) 0.7155(3) 0.0509(16) Uani 1 1 d . . . . .
H10A H 0.5227 0.2173 0.7078 0.061 Uiso 1 1 calc R U . . .
H10B H 0.5411 0.1074 0.7569 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5099(2) 0.0626(4) 0.6547(3) 0.0502(16) Uani 1 1 d . . . . .
H9A H 0.5282 -0.0055 0.6572 0.060 Uiso 1 1 calc R U . . .
H9B H 0.4833 0.0347 0.6572 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6263(2) 0.5613(5) 0.3192(3) 0.0553(17) Uani 1 1 d . . . . .
H29 H 0.5957 0.5645 0.3092 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8231(2) 0.5052(5) 0.6093(3) 0.0499(16) Uani 1 1 d . . . . .
C18 C 0.6054(2) 0.4050(5) 0.5141(3) 0.0552(16) Uani 1 1 d . . . . .
H18 H 0.5872 0.4674 0.4870 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3908(2) 0.2398(5) 0.3342(3) 0.0527(16) Uani 1 1 d . . . . .
H3 H 0.3734 0.2758 0.2912 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.7536(6) 0.7500 0.059(3) Uani 1 2 d S T P . .
H23 H 0.5000 0.8356 0.7500 0.070 Uiso 1 2 calc R U P . .
C5 C 0.4142(2) 0.0680(5) 0.4038(3) 0.0563(17) Uani 1 1 d . . . . .
H5 H 0.4127 -0.0134 0.4072 0.068 Uiso 1 1 calc R U . . .
C38 C 0.8023(2) 0.4249(5) 0.6339(3) 0.0542(17) Uani 1 1 d . . . . .
C15 C 0.6626(2) 0.2294(5) 0.5969(3) 0.0568(17) Uani 1 1 d . . . . .
H15 H 0.6823 0.1699 0.6249 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6803(3) 0.5009(5) 0.2875(4) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.6870 0.4636 0.2564 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7160(2) 0.5443(5) 0.3491(3) 0.0591(18) Uani 1 1 d . . . . .
H26 H 0.7464 0.5370 0.3586 0.071 Uiso 1 1 calc R U . . .
C35 C 0.7100(2) 0.6070(6) 0.6389(3) 0.075(2) Uani 1 1 d . . . . .
H35A H 0.7245 0.6062 0.6889 0.090 Uiso 1 1 calc R U . . .
H35B H 0.6823 0.5588 0.6199 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3895(2) 0.1191(5) 0.3398(3) 0.0622(18) Uani 1 1 d . . . . .
H4 H 0.3720 0.0729 0.3006 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4469(2) -0.0516(5) 0.5323(3) 0.0656(19) Uani 1 1 d . . . . .
H8A H 0.4611 -0.1057 0.5155 0.098 Uiso 1 1 calc R U . . .
H8B H 0.4138 -0.0555 0.5033 0.098 Uiso 1 1 calc R U . . .
H8C H 0.4554 -0.0724 0.5789 0.098 Uiso 1 1 calc R U . . .
C42 C 0.8622(2) 0.4656(5) 0.6078(3) 0.0670(19) Uani 1 1 d . . . . .
H42 H 0.8777 0.5179 0.5943 0.080 Uiso 1 1 calc R U . . .
C33 C 0.6627(2) 0.7381(5) 0.5381(3) 0.0657(19) Uani 1 1 d . . . . .
H33A H 0.6338 0.7035 0.5298 0.079 Uiso 1 1 calc R U . . .
H33B H 0.6569 0.8205 0.5248 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6971(2) 0.7306(6) 0.6130(3) 0.072(2) Uani 1 1 d . . . . .
H34A H 0.6847 0.7696 0.6387 0.087 Uiso 1 1 calc R U . . .
H34B H 0.7249 0.7727 0.6220 0.087 Uiso 1 1 calc R U . . .
C36 C 0.7664(2) 0.4649(6) 0.6480(3) 0.0637(19) Uani 1 1 d . . . . .
C28 C 0.6353(3) 0.5123(5) 0.2719(3) 0.071(2) Uani 1 1 d . . . . .
H28 H 0.6111 0.4867 0.2294 0.085 Uiso 1 1 calc R U . . .
C17 C 0.6405(3) 0.3638(6) 0.5053(3) 0.0684(19) Uani 1 1 d . . . . .
H17 H 0.6453 0.3971 0.4714 0.082 Uiso 1 1 calc R U . . .
C32 C 0.5992(2) 0.7061(5) 0.3993(3) 0.0678(19) Uani 1 1 d . . . . .
H32A H 0.5826 0.6545 0.4134 0.102 Uiso 1 1 calc R U . . .
H32B H 0.5845 0.7061 0.3497 0.102 Uiso 1 1 calc R U . . .
H32C H 0.5990 0.7846 0.4153 0.102 Uiso 1 1 calc R U . . .
C37 C 0.7596(2) 0.3985(6) 0.7013(3) 0.089(2) Uani 1 1 d . . . . .
H37A H 0.7758 0.4386 0.7450 0.133 Uiso 1 1 calc R U . . .
H37B H 0.7717 0.3199 0.7062 0.133 Uiso 1 1 calc R U . . .
H37C H 0.7272 0.3948 0.6862 0.133 Uiso 1 1 calc R U . . .
C16 C 0.6687(2) 0.2748(7) 0.5453(4) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.6918 0.2454 0.5377 0.087 Uiso 1 1 calc R U . . .
C41 C 0.8786(3) 0.3531(6) 0.6255(4) 0.089(2) Uani 1 1 d . . . . .
H41 H 0.9051 0.3307 0.6244 0.107 Uiso 1 1 calc R U . . .
C39 C 0.8193(3) 0.3093(6) 0.6492(3) 0.084(2) Uani 1 1 d . . . . .
H39 H 0.8045 0.2553 0.6630 0.101 Uiso 1 1 calc R U . . .
C40 C 0.8564(4) 0.2728(7) 0.6447(4) 0.104(3) Uani 1 1 d . . . . .
H40 H 0.8666 0.1950 0.6545 0.125 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 O1 1.929(3) . ?
Cu1 N2 1.956(5) . ?
Cu1 O2 1.976(3) . ?
Cu1 N1 1.989(4) . ?
Cu1 O3 2.162(3) . ?
Cu1 Mn1 3.1250(9) . ?
Cu2 O6 1.898(4) . ?
Cu2 O5 1.924(4) . ?
Cu2 N3 1.958(5) . ?
Cu2 N4 1.980(5) . ?
Mn1 O4 2.135(3) 5_666 ?
Mn1 O4 2.135(3) . ?
Mn1 O2 2.190(3) . ?
Mn1 O2 2.190(3) 5_666 ?
Mn1 O1 2.236(3) . ?
Mn1 O1 2.236(3) 5_666 ?
Mn1 Cu1 3.1250(9) 5_666 ?
O4 C20 1.254(5) . ?
O1 C1 1.317(5) . ?
O2 C19 1.318(6) . ?
O3 C20 1.249(5) . ?
O5 C25 1.314(6) . ?
N1 C7 1.286(6) . ?
N1 C9 1.491(6) . ?
O6 C43 1.299(6) . ?
N2 C12 1.294(6) . ?
N2 C11 1.466(6) . ?
N3 C31 1.281(6) . ?
N3 C33 1.475(7) . ?
C24 C21 1.381(5) 2_656 ?
C24 C21 1.381(5) . ?
C24 H24 0.9300 . ?
C21 C22 1.387(6) . ?
C21 C20 1.502(6) . ?
N4 C36 1.287(8) . ?
N4 C35 1.478(7) . ?
C1 C2 1.396(7) . ?
C1 C6 1.423(6) . ?
C19 C14 1.399(7) . ?
C19 C18 1.409(7) . ?
C7 C6 1.457(7) . ?
C7 C8 1.518(7) . ?
C25 C26 1.407(7) . ?
C25 C30 1.415(7) . ?
C30 C29 1.392(7) . ?
C30 C31 1.471(8) . ?
C14 C15 1.408(7) . ?
C14 C12 1.466(7) . ?
C6 C5 1.405(7) . ?
C12 C13 1.510(7) . ?
C2 C3 1.359(7) . ?
C2 H2 0.9300 . ?
C11 C10 1.489(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C22 C23 1.377(6) . ?
C22 H22 0.9300 . ?
C31 C32 1.500(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C10 C9 1.509(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C29 C28 1.353(8) . ?
C29 H29 0.9300 . ?
C43 C42 1.395(8) . ?
C43 C38 1.412(7) . ?
C18 C17 1.366(8) . ?
C18 H18 0.9300 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9300 . ?
C23 C22 1.377(6) 2_656 ?
C23 H23 0.9300 . ?
C5 C4 1.368(7) . ?
C5 H5 0.9300 . ?
C38 C39 1.401(9) . ?
C38 C36 1.459(9) . ?
C15 C16 1.367(8) . ?
C15 H15 0.9300 . ?
C27 C28 1.368(8) . ?
C27 C26 1.379(8) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C35 C34 1.494(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C4 H4 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C42 C41 1.366(8) . ?
C42 H42 0.9300 . ?
C33 C34 1.479(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 C37 1.516(8) . ?
C28 H28 0.9300 . ?
C17 C16 1.362(9) . ?
C17 H17 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C16 H16 0.9300 . ?
C41 C40 1.372(10) . ?
C41 H41 0.9300 . ?
C39 C40 1.356(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
O1 Cu1 N2 172.53(16) . . ?
O1 Cu1 O2 85.77(14) . . ?
N2 Cu1 O2 89.88(17) . . ?
O1 Cu1 N1 89.30(15) . . ?
N2 Cu1 N1 92.69(17) . . ?
O2 Cu1 N1 159.49(15) . . ?
O1 Cu1 O3 91.07(14) . . ?
N2 Cu1 O3 95.24(15) . . ?
O2 Cu1 O3 93.17(13) . . ?
N1 Cu1 O3 106.84(15) . . ?
O1 Cu1 Mn1 45.24(9) . . ?
N2 Cu1 Mn1 132.30(13) . . ?
O2 Cu1 Mn1 44.05(10) . . ?
N1 Cu1 Mn1 134.54(12) . . ?
O3 Cu1 Mn1 79.06(9) . . ?
O6 Cu2 O5 91.29(16) . . ?
O6 Cu2 N3 174.30(17) . . ?
O5 Cu2 N3 90.68(18) . . ?
O6 Cu2 N4 87.54(19) . . ?
O5 Cu2 N4 155.43(19) . . ?
N3 Cu2 N4 92.9(2) . . ?
O4 Mn1 O4 180.0 5_666 . ?
O4 Mn1 O2 92.45(13) 5_666 . ?
O4 Mn1 O2 87.55(13) . . ?
O4 Mn1 O2 87.55(13) 5_666 5_666 ?
O4 Mn1 O2 92.44(13) . 5_666 ?
O2 Mn1 O2 180.00(17) . 5_666 ?
O4 Mn1 O1 90.69(12) 5_666 . ?
O4 Mn1 O1 89.31(12) . . ?
O2 Mn1 O1 73.83(12) . . ?
O2 Mn1 O1 106.17(12) 5_666 . ?
O4 Mn1 O1 89.31(12) 5_666 5_666 ?
O4 Mn1 O1 90.69(12) . 5_666 ?
O2 Mn1 O1 106.17(12) . 5_666 ?
O2 Mn1 O1 73.83(12) 5_666 5_666 ?
O1 Mn1 O1 180.0 . 5_666 ?
O4 Mn1 Cu1 103.10(9) 5_666 . ?
O4 Mn1 Cu1 76.90(9) . . ?
O2 Mn1 Cu1 38.88(9) . . ?
O2 Mn1 Cu1 141.12(9) 5_666 . ?
O1 Mn1 Cu1 37.79(9) . . ?
O1 Mn1 Cu1 142.21(9) 5_666 . ?
O4 Mn1 Cu1 76.89(9) 5_666 5_666 ?
O4 Mn1 Cu1 103.10(9) . 5_666 ?
O2 Mn1 Cu1 141.12(9) . 5_666 ?
O2 Mn1 Cu1 38.88(9) 5_666 5_666 ?
O1 Mn1 Cu1 142.21(9) . 5_666 ?
O1 Mn1 Cu1 37.79(9) 5_666 5_666 ?
Cu1 Mn1 Cu1 180.0 . 5_666 ?
C20 O4 Mn1 130.7(3) . . ?
C1 O1 Cu1 123.5(3) . . ?
C1 O1 Mn1 125.7(3) . . ?
Cu1 O1 Mn1 96.97(13) . . ?
C19 O2 Cu1 117.9(3) . . ?
C19 O2 Mn1 132.7(3) . . ?
Cu1 O2 Mn1 97.07(15) . . ?
C20 O3 Cu1 126.4(3) . . ?
C25 O5 Cu2 119.4(3) . . ?
C7 N1 C9 118.8(4) . . ?
C7 N1 Cu1 124.7(3) . . ?
C9 N1 Cu1 116.1(3) . . ?
C43 O6 Cu2 116.6(4) . . ?
C12 N2 C11 118.1(5) . . ?
C12 N2 Cu1 123.8(4) . . ?
C11 N2 Cu1 117.9(4) . . ?
C31 N3 C33 118.1(5) . . ?
C31 N3 Cu2 126.2(4) . . ?
C33 N3 Cu2 115.5(4) . . ?
C21 C24 C21 122.2(6) 2_656 . ?
C21 C24 H24 118.9 2_656 . ?
C21 C24 H24 118.9 . . ?
C24 C21 C22 118.5(5) . . ?
C24 C21 C20 119.7(4) . . ?
C22 C21 C20 121.8(4) . . ?
C36 N4 C35 120.8(6) . . ?
C36 N4 Cu2 122.6(5) . . ?
C35 N4 Cu2 116.5(4) . . ?
O1 C1 C2 118.5(4) . . ?
O1 C1 C6 122.7(5) . . ?
C2 C1 C6 118.8(5) . . ?
O3 C20 O4 126.5(5) . . ?
O3 C20 C21 116.4(4) . . ?
O4 C20 C21 117.0(4) . . ?
O2 C19 C14 122.3(5) . . ?
O2 C19 C18 119.8(5) . . ?
C14 C19 C18 117.8(5) . . ?
N1 C7 C6 121.7(4) . . ?
N1 C7 C8 121.1(5) . . ?
C6 C7 C8 117.1(5) . . ?
O5 C25 C26 117.8(6) . . ?
O5 C25 C30 124.2(5) . . ?
C26 C25 C30 117.9(6) . . ?
C29 C30 C25 117.9(5) . . ?
C29 C30 C31 120.6(6) . . ?
C25 C30 C31 121.5(5) . . ?
C19 C14 C15 118.5(5) . . ?
C19 C14 C12 122.3(5) . . ?
C15 C14 C12 119.2(5) . . ?
C5 C6 C1 116.7(5) . . ?
C5 C6 C7 119.3(5) . . ?
C1 C6 C7 123.9(5) . . ?
N2 C12 C14 121.9(5) . . ?
N2 C12 C13 120.9(5) . . ?
C14 C12 C13 117.3(5) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
N2 C11 C10 112.3(5) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N3 C31 C30 121.8(5) . . ?
N3 C31 C32 121.5(6) . . ?
C30 C31 C32 116.6(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10 C9 113.9(5) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N1 C9 C10 111.9(4) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C28 C29 C30 123.5(6) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
O6 C43 C42 118.4(5) . . ?
O6 C43 C38 124.9(6) . . ?
C42 C43 C38 116.7(6) . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C22 C23 C22 121.1(6) . 2_656 ?
C22 C23 H23 119.4 . . ?
C22 C23 H23 119.4 2_656 . ?
C4 C5 C6 123.0(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C39 C38 C43 118.8(7) . . ?
C39 C38 C36 120.9(6) . . ?
C43 C38 C36 120.2(5) . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N4 C35 C34 110.3(5) . . ?
N4 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
N4 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C41 C42 C43 122.5(7) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
N3 C33 C34 113.1(5) . . ?
N3 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 113.6(5) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
N4 C36 C38 120.7(6) . . ?
N4 C36 C37 120.7(7) . . ?
C38 C36 C37 118.6(6) . . ?
C29 C28 C27 119.0(7) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C16 C15 119.1(7) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C42 C41 C40 120.6(8) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C40 C39 C38 122.7(7) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 118.5(7) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1856150'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-09-10 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            'C46 H44 Cu2 Mn N4 O10'
_chemical_formula_weight         994.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.705(8)
_cell_length_b                   14.059(8)
_cell_length_c                   11.579(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.522(9)
_cell_angle_gamma                90
_cell_volume                     2412(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1884
_cell_measurement_theta_min      1.997
_cell_measurement_theta_max      23.994

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1022.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.189
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5206
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         23.994
_diffrn_reflns_theta_full        23.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             1884
_reflns_number_gt                1466
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.1016P)²+32.6247P] 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         1884
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.2328
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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 0.29362(9) 0.5000 0.43926(13) 0.0339(5) Uani 1 2 d S T P . .
Mn1 Mn 0.5000 0.5000 0.5000 0.0296(7) Uani 1 4 d S T P . .
O3 O 0.5050(6) 0.5000 0.6867(7) 0.042(2) Uani 1 2 d S T P . .
O1 O 0.3779(4) 0.5934(4) 0.4297(5) 0.0373(14) Uani 1 1 d . . . . .
O2 O 0.3616(7) 0.5000 0.6503(8) 0.047(2) Uani 1 2 d S T P . .
N1 N 0.2055(5) 0.6030(6) 0.4110(7) 0.0455(19) Uani 1 1 d . . . . .
C12 C 0.4742(8) 0.5000 0.8684(11) 0.036(3) Uani 1 2 d S T P . .
C14 C 0.5906(9) 0.5000 1.0882(11) 0.043(3) Uani 1 2 d S T P . .
H14 H 0.6517 0.5000 1.1475 0.051 Uiso 1 2 calc R U P . .
C11 C 0.4441(9) 0.5000 0.7208(11) 0.035(3) Uani 1 2 d S T P . .
C13 C 0.5637(9) 0.5000 0.9573(12) 0.046(3) Uani 1 2 d S T P . .
H13 H 0.6070 0.5000 0.9281 0.055 Uiso 1 2 calc R U P . .
C1 C 0.3482(6) 0.6628(6) 0.3431(9) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.2612(6) 0.7032(6) 0.2943(9) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.1981(6) 0.6806(7) 0.3465(9) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.1395(8) 0.5871(9) 0.4632(12) 0.067(3) Uani 1 1 d . . . . .
H9B H 0.1441 0.6396 0.5203 0.081 Uiso 1 1 calc R U . . .
H9A H 0.0789 0.5877 0.3911 0.081 Uiso 1 1 calc R U . . .
C2 C 0.4084(8) 0.7010(8) 0.3015(13) 0.076(4) Uani 1 1 d . . . . .
H2 H 0.4675 0.6787 0.3378 0.092 Uiso 1 1 calc R U . . .
C5 C 0.2362(8) 0.7747(9) 0.1970(13) 0.081(4) Uani 1 1 d . . . . .
H5 H 0.1782 0.8000 0.1615 0.097 Uiso 1 1 calc R U . . .
C10 C 0.1525(12) 0.5000 0.5334(18) 0.071(5) Uani 1 2 d S T P . .
H10A H 0.1118 0.5000 0.5719 0.086 Uiso 1 2 calc R U P . .
H10B H 0.2135 0.5000 0.6044 0.086 Uiso 1 2 calc R U P . .
C8 C 0.1277(8) 0.7544(8) 0.3273(13) 0.074(3) Uani 1 1 d . . . . .
H8A H 0.0788 0.7493 0.2406 0.111 Uiso 1 1 calc R U . . .
H8C H 0.1540 0.8166 0.3397 0.111 Uiso 1 1 calc R U . . .
H8B H 0.1053 0.7441 0.3892 0.111 Uiso 1 1 calc R U . . .
C3 C 0.3810(10) 0.7704(12) 0.2084(18) 0.122(7) Uani 1 1 d . . . . .
H3 H 0.4210 0.7938 0.1801 0.146 Uiso 1 1 calc R U . . .
C4 C 0.2931(10) 0.8064(12) 0.1556(17) 0.125(7) Uani 1 1 d . . . . .
H4 H 0.2745 0.8528 0.0911 0.150 Uiso 1 1 calc R U . . .
O4W O 0.342(3) 0.0000 0.934(3) 0.253(14) Uani 1 2 d S T 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
Cu1 O1 1.965(6) 6_565 ?
Cu1 O1 1.965(6) . ?
Cu1 N1 1.981(8) 6_565 ?
Cu1 N1 1.981(8) . ?
Cu1 O2 2.167(9) . ?
Mn1 O3 2.125(7) . ?
Mn1 O3 2.125(7) 5_666 ?
Mn1 O1 2.239(5) . ?
Mn1 O1 2.239(5) 6_565 ?
Mn1 O1 2.239(5) 2_656 ?
Mn1 O1 2.239(5) 5_666 ?
O3 C11 1.249(14) . ?
O1 C1 1.321(10) . ?
O2 C11 1.235(15) . ?
N1 C7 1.296(12) . ?
N1 C9 1.499(12) . ?
C12 C13 1.369(18) . ?
C12 C14 1.387(16) 5_667 ?
C12 C11 1.544(16) . ?
C14 C13 1.367(17) . ?
C14 C12 1.387(16) 5_667 ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C1 C2 1.407(13) . ?
C1 C6 1.411(13) . ?
C6 C5 1.422(14) . ?
C6 C7 1.472(14) . ?
C7 C8 1.505(14) . ?
C9 C10 1.430(14) . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C2 C3 1.366(16) . ?
C2 H2 0.9300 . ?
C5 C4 1.325(18) . ?
C5 H5 0.9300 . ?
C10 C9 1.430(14) 6_565 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8C 0.9600 . ?
C8 H8B 0.9600 . ?
C3 C4 1.400(19) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

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
O1 Cu1 O1 83.9(3) 6_565 . ?
O1 Cu1 N1 90.0(3) 6_565 6_565 ?
O1 Cu1 N1 167.4(3) . 6_565 ?
O1 Cu1 N1 167.4(3) 6_565 . ?
O1 Cu1 N1 90.0(3) . . ?
N1 Cu1 N1 93.9(5) 6_565 . ?
O1 Cu1 O2 92.7(3) 6_565 . ?
O1 Cu1 O2 92.7(3) . . ?
N1 Cu1 O2 98.6(3) 6_565 . ?
N1 Cu1 O2 98.6(3) . . ?
O3 Mn1 O3 180.0 . 5_666 ?
O3 Mn1 O1 88.3(2) . . ?
O3 Mn1 O1 91.7(2) 5_666 . ?
O3 Mn1 O1 88.3(2) . 6_565 ?
O3 Mn1 O1 91.7(2) 5_666 6_565 ?
O1 Mn1 O1 71.8(3) . 6_565 ?
O3 Mn1 O1 91.7(2) . 2_656 ?
O3 Mn1 O1 88.3(2) 5_666 2_656 ?
O1 Mn1 O1 108.2(3) . 2_656 ?
O1 Mn1 O1 180.0(2) 6_565 2_656 ?
O3 Mn1 O1 91.7(2) . 5_666 ?
O3 Mn1 O1 88.3(2) 5_666 5_666 ?
O1 Mn1 O1 180.0(2) . 5_666 ?
O1 Mn1 O1 108.2(3) 6_565 5_666 ?
O1 Mn1 O1 71.8(3) 2_656 5_666 ?
C11 O3 Mn1 131.8(8) . . ?
C1 O1 Cu1 120.6(5) . . ?
C1 O1 Mn1 132.0(5) . . ?
Cu1 O1 Mn1 98.3(2) . . ?
C11 O2 Cu1 126.1(8) . . ?
C7 N1 C9 117.7(8) . . ?
C7 N1 Cu1 125.2(6) . . ?
C9 N1 Cu1 117.0(7) . . ?
C13 C12 C14 119.5(11) . 5_667 ?
C13 C12 C11 121.0(11) . . ?
C14 C12 C11 119.5(11) 5_667 . ?
C13 C14 C12 119.3(12) . 5_667 ?
C13 C14 H14 120.4 . . ?
C12 C14 H14 120.4 5_667 . ?
O2 C11 O3 127.9(11) . . ?
O2 C11 C12 115.1(11) . . ?
O3 C11 C12 117.0(11) . . ?
C14 C13 C12 121.3(12) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
O1 C1 C2 117.6(8) . . ?
O1 C1 C6 123.8(8) . . ?
C2 C1 C6 118.5(8) . . ?
C1 C6 C5 118.2(9) . . ?
C1 C6 C7 123.3(8) . . ?
C5 C6 C7 118.2(9) . . ?
N1 C7 C6 121.5(8) . . ?
N1 C7 C8 121.7(10) . . ?
C6 C7 C8 116.8(9) . . ?
C10 C9 N1 114.1(10) . . ?
C10 C9 H9B 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9A 108.7 . . ?
H9B C9 H9A 107.6 . . ?
C3 C2 C1 120.7(11) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C5 C6 121.8(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C9 C10 C9 117.9(15) . 6_565 ?
C9 C10 H10A 107.8 . . ?
C9 C10 H10A 107.8 6_565 . ?
C9 C10 H10B 107.8 . . ?
C9 C10 H10B 107.8 6_565 . ?
H10A C10 H10B 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C2 C3 C4 120.3(12) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.2(12) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1856151'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-09-10 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 H84 Cd Cu4 N8 O12'
_chemical_formula_weight         1764.20

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   33.2826(12)
_cell_length_b                   11.3712(3)
_cell_length_c                   22.6379(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.453(3)
_cell_angle_gamma                90
_cell_volume                     7385.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6533
_cell_measurement_theta_min      2.532
_cell_measurement_theta_max      25.085

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             3616.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52666
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_full        25.085
_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             6533
_reflns_number_gt                5795
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.1000P)²+0.5000P] 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         6533
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.014
_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
Cd1 Cd 0.5000 0.5000 1.0000 0.02733(10) Uani 1 2 d S . P . .
Cu1 Cu 0.47233(2) 0.73213(2) 0.90595(2) 0.02559(10) Uani 1 1 d . . . . .
Cu2 Cu 0.24364(2) 0.86457(3) 0.53892(2) 0.03949(11) Uani 1 1 d . . . . .
O2 O 0.52822(5) 0.68049(13) 0.98782(7) 0.0307(3) Uani 1 1 d . . . . .
O4 O 0.49985(6) 0.43938(14) 0.90647(8) 0.0368(4) Uani 1 1 d . . . . .
O1 O 0.43779(5) 0.61687(14) 0.92892(8) 0.0328(3) Uani 1 1 d . . . . .
O3 O 0.48444(6) 0.60421(14) 0.84471(8) 0.0371(4) Uani 1 1 d . . . . .
O5 O 0.24397(6) 0.85640(16) 0.45425(9) 0.0430(4) Uani 1 1 d . . . . .
N2 N 0.50531(7) 0.88029(16) 0.90872(10) 0.0313(4) Uani 1 1 d . . . . .
O6 O 0.30954(6) 0.88682(16) 0.58978(10) 0.0474(5) Uani 1 1 d . . . . .
N1 N 0.41207(7) 0.78863(15) 0.82943(9) 0.0295(4) Uani 1 1 d . . . . .
N4 N 0.17648(7) 0.8277(2) 0.48995(11) 0.0415(5) Uani 1 1 d . . . . .
C24 C 0.5000 0.4894(2) 0.7500 0.0251(6) Uani 1 2 d S T P . .
H24 H 0.5000 0.5712 0.7500 0.030 Uiso 1 2 calc R U P . .
C6 C 0.37042(8) 0.7383(2) 0.88722(12) 0.0351(5) Uani 1 1 d . . . . .
N3 N 0.24157(8) 0.9429(2) 0.61581(11) 0.0513(6) Uani 1 1 d . . . . .
C21 C 0.49693(7) 0.42924(18) 0.80074(10) 0.0256(4) Uani 1 1 d . . . . .
C19 C 0.55438(8) 0.7518(2) 1.03915(11) 0.0288(5) Uani 1 1 d . . . . .
C38 C 0.16203(9) 0.8983(2) 0.38101(13) 0.0396(6) Uani 1 1 d . . . . .
C1 C 0.40168(8) 0.6554(2) 0.93336(12) 0.0329(5) Uani 1 1 d . . . . .
C14 C 0.55743(8) 0.87432(19) 1.03161(12) 0.0318(5) Uani 1 1 d . . . . .
C7 C 0.37272(8) 0.77948(19) 0.82756(12) 0.0339(5) Uani 1 1 d . . . . .
C20 C 0.49327(8) 0.49737(18) 0.85515(11) 0.0274(5) Uani 1 1 d . . . . .
C22 C 0.49694(10) 0.3077(2) 0.80074(12) 0.0416(6) Uani 1 1 d . . . . .
H22 H 0.4949 0.2666 0.8346 0.050 Uiso 1 1 calc R U . . .
C12 C 0.53549(8) 0.9331(2) 0.96402(13) 0.0350(5) Uani 1 1 d . . . . .
C43 C 0.20932(9) 0.9036(2) 0.39869(13) 0.0396(5) Uani 1 1 d . . . . .
C9 C 0.41200(9) 0.8349(2) 0.76869(12) 0.0409(6) Uani 1 1 d . . . . .
H9A H 0.3943 0.9075 0.7544 0.049 Uiso 1 1 calc R U . . .
H9B H 0.3967 0.7788 0.7315 0.049 Uiso 1 1 calc R U . . .
C2 C 0.39365(10) 0.6101(3) 0.98400(14) 0.0497(7) Uani 1 1 d . . . . .
H2 H 0.4124 0.5495 1.0120 0.060 Uiso 1 1 calc R U . . .
C5 C 0.33508(10) 0.7820(3) 0.89805(16) 0.0534(7) Uani 1 1 d . . . . .
H5 H 0.3150 0.8395 0.8688 0.064 Uiso 1 1 calc R U . . .
C36 C 0.14771(9) 0.8428(2) 0.42590(14) 0.0398(6) Uani 1 1 d . . . . .
C15 C 0.58562(10) 0.9401(2) 1.09141(15) 0.0494(7) Uani 1 1 d . . . . .
H15 H 0.5881 1.0208 1.0874 0.059 Uiso 1 1 calc R U . . .
C39 C 0.12824(11) 0.9444(3) 0.31760(15) 0.0557(7) Uani 1 1 d . . . . .
H39 H 0.0971 0.9407 0.3059 0.067 Uiso 1 1 calc R U . . .
C10 C 0.46052(10) 0.8577(2) 0.78262(13) 0.0433(6) Uani 1 1 d . . . . .
H10A H 0.4585 0.8908 0.7417 0.052 Uiso 1 1 calc R U . . .
H10B H 0.4769 0.7833 0.7918 0.052 Uiso 1 1 calc R U . . .
C11 C 0.48859(9) 0.9396(2) 0.84189(13) 0.0410(6) Uani 1 1 d . . . . .
H11A H 0.5151 0.9685 0.8395 0.049 Uiso 1 1 calc R U . . .
H11B H 0.4695 1.0067 0.8385 0.049 Uiso 1 1 calc R U . . .
C42 C 0.21948(12) 0.9587(3) 0.35237(15) 0.0530(7) Uani 1 1 d . . . . .
H42 H 0.2504 0.9658 0.3635 0.064 Uiso 1 1 calc R U . . .
C18 C 0.58143(8) 0.7018(2) 1.10466(12) 0.0379(5) Uani 1 1 d . . . . .
H18 H 0.5814 0.6206 1.1095 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.2474(3) 0.7500 0.0528(11) Uani 1 2 d S T P . .
H23 H 0.5000 0.1657 0.7500 0.063 Uiso 1 2 calc R U P . .
C8 C 0.32760(10) 0.8078(3) 0.76333(14) 0.0529(7) Uani 1 1 d . . . . .
H8A H 0.3233 0.8915 0.7591 0.079 Uiso 1 1 calc R U . . .
H8B H 0.3022 0.7723 0.7655 0.079 Uiso 1 1 calc R U . . .
H8C H 0.3284 0.7777 0.7243 0.079 Uiso 1 1 calc R U . . .
C25 C 0.32430(10) 0.9932(2) 0.61026(13) 0.0435(6) Uani 1 1 d . . . . .
C17 C 0.60773(10) 0.7697(3) 1.16136(14) 0.0471(6) Uani 1 1 d . . . . .
H17 H 0.6245 0.7350 1.2044 0.056 Uiso 1 1 calc R U . . .
C26 C 0.36444(12) 1.0319(3) 0.60996(16) 0.0586(7) Uani 1 1 d . . . . .
H26 H 0.3800 0.9796 0.5969 0.070 Uiso 1 1 calc R U . . .
C34 C 0.19433(12) 0.7733(3) 0.60699(18) 0.0699(10) Uani 1 1 d . . . . .
H34A H 0.1811 0.7339 0.6312 0.084 Uiso 1 1 calc R U . . .
H34B H 0.2223 0.7308 0.6165 0.084 Uiso 1 1 calc R U . . .
C31 C 0.26585(11) 1.0346(3) 0.64627(14) 0.0586(8) Uani 1 1 d . . . . .
C41 C 0.18411(16) 1.0033(3) 0.28978(18) 0.0666(10) Uani 1 1 d . . . . .
H41 H 0.1917 1.0393 0.2598 0.080 Uiso 1 1 calc R U . . .
C35 C 0.15998(12) 0.7670(3) 0.53146(18) 0.0643(9) Uani 1 1 d . . . . .
H35A H 0.1540 0.6852 0.5177 0.077 Uiso 1 1 calc R U . . .
H35B H 0.1308 0.8022 0.5223 0.077 Uiso 1 1 calc R U . . .
C33 C 0.20752(11) 0.8942(4) 0.63397(16) 0.0689(10) Uani 1 1 d . . . . .
H33A H 0.2213 0.8935 0.6834 0.083 Uiso 1 1 calc R U . . .
H33B H 0.1800 0.9435 0.6147 0.083 Uiso 1 1 calc R U . . .
C40 C 0.13855(15) 0.9943(3) 0.27248(19) 0.0678(10) Uani 1 1 d . . . . .
H40 H 0.1149 1.0219 0.2304 0.081 Uiso 1 1 calc R U . . .
C13 C 0.55054(11) 1.0579(2) 0.96247(16) 0.0576(8) Uani 1 1 d . . . . .
H13A H 0.5347 1.0861 0.9161 0.086 Uiso 1 1 calc R U . . .
H13B H 0.5836 1.0598 0.9804 0.086 Uiso 1 1 calc R U . . .
H13C H 0.5429 1.1071 0.9899 0.086 Uiso 1 1 calc R U . . .
C16 C 0.60933(11) 0.8905(3) 1.15452(15) 0.0576(8) Uani 1 1 d . . . . .
H16 H 0.6266 0.9373 1.1930 0.069 Uiso 1 1 calc R U . . .
C30 C 0.30299(11) 1.0734(3) 0.63501(13) 0.0527(7) Uani 1 1 d . . . . .
C3 C 0.35859(12) 0.6534(4) 0.99307(17) 0.0661(9) Uani 1 1 d . . . . .
H3 H 0.3543 0.6232 1.0277 0.079 Uiso 1 1 calc R U . . .
C4 C 0.32956(12) 0.7418(4) 0.95085(19) 0.0691(10) Uani 1 1 d . . . . .
H4 H 0.3067 0.7736 0.9581 0.083 Uiso 1 1 calc R U . . .
C37 C 0.09777(10) 0.8020(3) 0.39469(17) 0.0609(8) Uani 1 1 d . . . . .
H37A H 0.0970 0.7291 0.4154 0.091 Uiso 1 1 calc R U . . .
H37B H 0.0846 0.7908 0.3463 0.091 Uiso 1 1 calc R U . . .
H37C H 0.0801 0.8602 0.4025 0.091 Uiso 1 1 calc R U . . .
C28 C 0.3596(2) 1.2225(3) 0.6487(2) 0.0977(16) Uani 1 1 d . . . . .
H28 H 0.3706 1.2991 0.6601 0.117 Uiso 1 1 calc R U . . .
C29 C 0.32183(17) 1.1877(3) 0.65206(17) 0.0805(12) Uani 1 1 d . . . . .
H29 H 0.3077 1.2420 0.6664 0.097 Uiso 1 1 calc R U . . .
C27 C 0.38116(17) 1.1437(3) 0.6282(2) 0.0829(12) Uani 1 1 d . . . . .
H27 H 0.4075 1.1665 0.6267 0.099 Uiso 1 1 calc R U . . .
C32 C 0.25918(14) 1.0993(4) 0.69897(17) 0.0846(13) Uani 1 1 d . . . . .
H32A H 0.2270 1.0956 0.6864 0.127 Uiso 1 1 calc R U . . .
H32B H 0.2683 1.1800 0.7009 0.127 Uiso 1 1 calc R U . . .
H32C H 0.2780 1.0634 0.7431 0.127 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
Cd1 O4 2.2242(14) 5_667 ?
Cd1 O4 2.2243(14) . ?
Cd1 O1 2.2946(16) 5_667 ?
Cd1 O1 2.2947(16) . ?
Cd1 O2 2.3309(15) 5_667 ?
Cd1 O2 2.3309(15) . ?
Cd1 Cu1 3.2188(3) . ?
Cd1 Cu1 3.2188(3) 5_667 ?
Cu1 O2 1.9353(15) . ?
Cu1 N1 1.9784(19) . ?
Cu1 O1 1.9787(15) . ?
Cu1 N2 1.9944(18) . ?
Cu1 O3 2.1834(15) . ?
Cu2 O6 1.9080(17) . ?
Cu2 O5 1.9245(16) . ?
Cu2 N4 1.972(2) . ?
Cu2 N3 1.987(2) . ?
O2 C19 1.319(3) . ?
O4 C20 1.255(3) . ?
O1 C1 1.330(3) . ?
O3 C20 1.244(3) . ?
O5 C43 1.315(3) . ?
N2 C12 1.289(3) . ?
N2 C11 1.483(3) . ?
O6 C25 1.299(3) . ?
N1 C7 1.293(3) . ?
N1 C9 1.471(3) . ?
N4 C36 1.281(3) . ?
N4 C35 1.477(4) . ?
C24 C21 1.385(2) . ?
C24 C21 1.385(2) 2_656 ?
C24 H24 0.9300 . ?
C6 C1 1.400(3) . ?
C6 C5 1.408(4) . ?
C6 C7 1.468(3) . ?
N3 C31 1.285(4) . ?
N3 C33 1.494(4) . ?
C21 C22 1.382(3) . ?
C21 C20 1.511(3) . ?
C19 C18 1.407(3) . ?
C19 C14 1.413(3) . ?
C38 C39 1.402(4) . ?
C38 C43 1.415(4) . ?
C38 C36 1.466(4) . ?
C1 C2 1.401(3) . ?
C14 C15 1.409(3) . ?
C14 C12 1.480(3) . ?
C7 C8 1.503(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C12 C13 1.511(4) . ?
C43 C42 1.402(4) . ?
C9 C10 1.503(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C5 C4 1.376(5) . ?
C5 H5 0.9300 . ?
C36 C37 1.512(4) . ?
C15 C16 1.356(4) . ?
C15 H15 0.9300 . ?
C39 C40 1.355(5) . ?
C39 H39 0.9300 . ?
C10 C11 1.507(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C42 C41 1.400(5) . ?
C42 H42 0.9300 . ?
C18 C17 1.368(4) . ?
C18 H18 0.9300 . ?
C23 C22 1.385(3) 2_656 ?
C23 H23 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C25 C26 1.410(4) . ?
C25 C30 1.432(4) . ?
C17 C16 1.386(4) . ?
C17 H17 0.9300 . ?
C26 C27 1.364(5) . ?
C26 H26 0.9300 . ?
C34 C33 1.478(5) . ?
C34 C35 1.501(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C31 C30 1.452(5) . ?
C31 C32 1.511(4) . ?
C41 C40 1.364(6) . ?
C41 H41 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C40 H40 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C16 H16 0.9300 . ?
C30 C29 1.409(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C28 C29 1.355(7) . ?
C28 C27 1.369(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C27 H27 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O4 Cd1 O4 180.0 5_667 . ?
O4 Cd1 O1 86.91(6) 5_667 5_667 ?
O4 Cd1 O1 93.09(6) . 5_667 ?
O4 Cd1 O1 93.09(6) 5_667 . ?
O4 Cd1 O1 86.91(6) . . ?
O1 Cd1 O1 180.00(8) 5_667 . ?
O4 Cd1 O2 88.10(5) 5_667 5_667 ?
O4 Cd1 O2 91.90(5) . 5_667 ?
O1 Cd1 O2 71.43(5) 5_667 5_667 ?
O1 Cd1 O2 108.57(5) . 5_667 ?
O4 Cd1 O2 91.90(5) 5_667 . ?
O4 Cd1 O2 88.10(5) . . ?
O1 Cd1 O2 108.57(5) 5_667 . ?
O1 Cd1 O2 71.43(5) . . ?
O2 Cd1 O2 180.00(3) 5_667 . ?
O4 Cd1 Cu1 103.73(4) 5_667 . ?
O4 Cd1 Cu1 76.27(4) . . ?
O1 Cd1 Cu1 142.45(4) 5_667 . ?
O1 Cd1 Cu1 37.55(4) . . ?
O2 Cd1 Cu1 143.41(4) 5_667 . ?
O2 Cd1 Cu1 36.59(4) . . ?
O4 Cd1 Cu1 76.27(4) 5_667 5_667 ?
O4 Cd1 Cu1 103.73(4) . 5_667 ?
O1 Cd1 Cu1 37.55(4) 5_667 5_667 ?
O1 Cd1 Cu1 142.45(4) . 5_667 ?
O2 Cd1 Cu1 36.59(4) 5_667 5_667 ?
O2 Cd1 Cu1 143.41(4) . 5_667 ?
Cu1 Cd1 Cu1 180.0 . 5_667 ?
O2 Cu1 N1 173.15(7) . . ?
O2 Cu1 O1 87.25(7) . . ?
N1 Cu1 O1 88.80(7) . . ?
O2 Cu1 N2 88.83(7) . . ?
N1 Cu1 N2 92.91(8) . . ?
O1 Cu1 N2 159.25(7) . . ?
O2 Cu1 O3 90.50(7) . . ?
N1 Cu1 O3 95.27(7) . . ?
O1 Cu1 O3 92.54(6) . . ?
N2 Cu1 O3 107.87(7) . . ?
O2 Cu1 Cd1 45.88(4) . . ?
N1 Cu1 Cd1 131.97(5) . . ?
O1 Cu1 Cd1 44.98(5) . . ?
N2 Cu1 Cd1 134.71(6) . . ?
O3 Cu1 Cd1 77.91(4) . . ?
O6 Cu2 O5 91.28(8) . . ?
O6 Cu2 N4 174.96(9) . . ?
O5 Cu2 N4 90.39(8) . . ?
O6 Cu2 N3 87.22(9) . . ?
O5 Cu2 N3 156.09(10) . . ?
N4 Cu2 N3 93.16(9) . . ?
C19 O2 Cu1 122.80(14) . . ?
C19 O2 Cd1 124.25(13) . . ?
Cu1 O2 Cd1 97.53(6) . . ?
C20 O4 Cd1 129.31(14) . . ?
C1 O1 Cu1 117.98(14) . . ?
C1 O1 Cd1 131.80(14) . . ?
Cu1 O1 Cd1 97.47(6) . . ?
C20 O3 Cu1 129.19(14) . . ?
C43 O5 Cu2 119.21(15) . . ?
C12 N2 C11 118.90(19) . . ?
C12 N2 Cu1 124.72(16) . . ?
C11 N2 Cu1 115.86(15) . . ?
C25 O6 Cu2 116.73(16) . . ?
C7 N1 C9 118.4(2) . . ?
C7 N1 Cu1 124.27(16) . . ?
C9 N1 Cu1 117.09(15) . . ?
C36 N4 C35 118.5(2) . . ?
C36 N4 Cu2 126.28(17) . . ?
C35 N4 Cu2 115.00(19) . . ?
C21 C24 C21 120.8(3) . 2_656 ?
C21 C24 H24 119.6 . . ?
C21 C24 H24 119.6 2_656 . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 122.4(2) . . ?
C5 C6 C7 119.0(2) . . ?
C31 N3 C33 120.8(2) . . ?
C31 N3 Cu2 122.8(2) . . ?
C33 N3 Cu2 116.3(2) . . ?
C22 C21 C24 119.59(19) . . ?
C22 C21 C20 120.86(18) . . ?
C24 C21 C20 119.55(19) . . ?
O2 C19 C18 117.6(2) . . ?
O2 C19 C14 123.7(2) . . ?
C18 C19 C14 118.6(2) . . ?
C39 C38 C43 118.3(3) . . ?
C39 C38 C36 119.8(2) . . ?
C43 C38 C36 121.9(2) . . ?
O1 C1 C6 121.6(2) . . ?
O1 C1 C2 119.7(2) . . ?
C6 C1 C2 118.7(2) . . ?
C15 C14 C19 117.4(2) . . ?
C15 C14 C12 119.6(2) . . ?
C19 C14 C12 122.8(2) . . ?
N1 C7 C6 121.3(2) . . ?
N1 C7 C8 120.9(2) . . ?
C6 C7 C8 117.8(2) . . ?
O3 C20 O4 127.1(2) . . ?
O3 C20 C21 117.04(19) . . ?
O4 C20 C21 115.89(18) . . ?
C21 C22 C23 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N2 C12 C14 121.8(2) . . ?
N2 C12 C13 121.3(2) . . ?
C14 C12 C13 116.9(2) . . ?
O5 C43 C42 118.1(2) . . ?
O5 C43 C38 124.3(2) . . ?
C42 C43 C38 117.6(3) . . ?
N1 C9 C10 111.9(2) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
N4 C36 C38 121.5(2) . . ?
N4 C36 C37 120.1(3) . . ?
C38 C36 C37 118.3(2) . . ?
C16 C15 C14 122.7(3) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C40 C39 C38 123.4(3) . . ?
C40 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C9 C10 C11 114.2(2) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C10 111.70(19) . . ?
N2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C17 C18 C19 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C22 C23 C22 120.7(3) . 2_656 ?
C22 C23 H23 119.7 . . ?
C22 C23 H23 119.7 2_656 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C25 C26 118.5(3) . . ?
O6 C25 C30 124.0(3) . . ?
C26 C25 C30 117.4(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C33 C34 C35 114.2(3) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N3 C31 C30 120.8(2) . . ?
N3 C31 C32 121.0(3) . . ?
C30 C31 C32 118.0(3) . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N4 C35 C34 112.9(3) . . ?
N4 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
N4 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C34 C33 N3 109.8(2) . . ?
C34 C33 H33A 109.7 . . ?
N3 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
N3 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C39 C40 C41 119.0(3) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C29 C30 C25 117.0(3) . . ?
C29 C30 C31 122.2(3) . . ?
C25 C30 C31 120.6(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C28 C27 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 123.4(4) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.116

