# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 1584530'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 Cu3 N4 O5, 2(Cl O4)'
_chemical_formula_sum            'C40 H42 Cl2 Cu3 N4 O13'
_chemical_formula_weight         1048.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.021(2)
_cell_length_b                   13.993(3)
_cell_length_c                   15.997(4)
_cell_angle_alpha                89.031(8)
_cell_angle_beta                 80.648(8)
_cell_angle_gamma                80.267(8)
_cell_volume                     2181.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.261
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0990 before and 0.0675 after correction. The Ratio of minimum to maximum transmission is 0.7254. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.1171
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.290
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3983
_reflns_number_total             7658
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7658
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.2022
_refine_special_details          
;
Occupancies of disordered atoms were determined by setting the sum equal to
1, restraints and constraints were applied to maintain sensible thermal
and geometric parameters.
Squeeze was used to remove contribution of disordered solvent that could not
be sensibly modelled from the lattice.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Uiso: H2(0.07) H3(0.078) H4(0.082) H5(0.071) H7(0.075) H8(0.084)
 H9A(0.078) H9B(0.078) H10A(0.107) H10B(0.107) H11A(0.133) H11B(0.133)
 H12A(0.079) H12B(0.079) H13(0.112) H14(0.077) H16(0.075) H17(0.073) H18(0.071)
 H19(0.067) H22(0.069) H23(0.079) H24(0.085) H25(0.074) H27(0.081) H28(0.097)
 H29A(0.099) H29B(0.099) H30A(0.143) H30B(0.143) H31A(0.122) H31B(0.122)
 H32A(0.08) H32B(0.08) H33(0.092) H34(0.067) H36(0.071) H37(0.089) H38(0.082)
 H39(0.071) H5A(0.1) H5B(0.1)
 Fixed X: H2(0.658891) H3(0.83966) H4(0.821441) H5(0.62049) H7(0.40346)
 H8(0.111641) H9A(0.249449) H9B(0.21563) H10A(-0.00668) H10B(0.06614)
 H11A(0.004539) H11B(-0.12488) H12A(-0.11512) H12B(-0.07842) H13(0.14009) H14(-
 0.08432) H16(-0.19437) H17(-0.20906) H18(-0.027651) H19(0.165661) H22(0.36023)
 H23(0.3804) H24(0.54016) H25(0.67586) H27(0.74848) H28(0.83593) H29A(0.76972)
 H29B(0.899341) H30A(0.99368) H30B(0.949499) H31A(0.774089) H31B(0.900789)
 H32A(0.824409) H32B(0.69589) H33(0.614181) H34(0.611921) H36(0.52614)
 H37(0.435529) H38(0.36303) H39(0.37115) H5A(0.17099) H5B(0.254769)
 Fixed Y: H2(0.60881) H3(0.55885) H4(0.442509) H5(0.381881) H7(0.368281)
 H8(0.432889) H9A(0.24436) H9B(0.31412) H10A(0.3029) H10B(0.196529)
 H11A(0.19948) H11B(0.249749) H12A(0.39544) H12B(0.32427) H13(0.32499)
 H14(0.46952) H16(0.574519) H17(0.69589) H18(0.777829) H19(0.7408) H22(0.73632)
 H23(0.79569) H24(0.89295) H25(0.935559) H27(0.936249) H28(0.86969)
 H29A(1.05817) H29B(0.981509) H30A(0.989349) H30B(1.09697) H31A(1.118521)
 H31B(1.07006) H32A(0.926439) H32B(1.00521) H33(0.99976) H34(0.87007)
 H36(0.775009) H37(0.64291) H38(0.54176) H39(0.58154) H5A(0.812261)
 H5B(0.860701)
 Fixed Z: H2(0.20728) H3(0.10089) H4(0.001141) H5(0.01039) H7(0.07038)
 H8(0.13516) H9A(0.12252) H9B(0.04817) H10A(0.07284) H10B(0.08337)
 H11A(0.21688) H11B(0.18048) H12A(0.23298) H12B(0.305861) H13(0.27166)
 H14(0.36293) H16(0.473539) H17(0.568951) H18(0.565221) H19(0.46258)
 H22(0.12779) H23(-0.00714) H24(-0.0537) H25(0.0385) H27(0.16993) H28(0.33708)
 H29A(0.275599) H29B(0.239909) H30A(0.361171) H30B(0.335409) H31A(0.43532)
 H31B(0.475639) H32A(0.49127) H32B(0.52341) H33(0.4015) H34(0.55333)
 H36(0.663151) H37(0.71404) H38(0.623711) H39(0.482229) H5A(0.263901)
 H5B(0.298181)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5266(8) 0.5287(5) 0.1734(5) 0.0471(19) Uani 1 1 d . . . . .
C2 C 0.6496(8) 0.5634(6) 0.1674(5) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.658891 0.608810 0.207280 0.070 Uiso 1 1 d . . . . .
C3 C 0.7587(8) 0.5335(6) 0.1040(6) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.839660 0.558850 0.100890 0.078 Uiso 1 1 d . . . . .
C4 C 0.7486(9) 0.4641(6) 0.0441(5) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.821441 0.442509 0.001141 0.082 Uiso 1 1 d . . . . .
C5 C 0.6302(9) 0.4271(6) 0.0502(5) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.620490 0.381881 0.010390 0.071 Uiso 1 1 d . . . . .
C6 C 0.5164(8) 0.4564(5) 0.1156(5) 0.050(2) Uani 1 1 d . . . . .
C7 C 0.3990(9) 0.4109(5) 0.1148(5) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.403460 0.368281 0.070380 0.075 Uiso 1 1 d . . . . .
C8 C 0.1662(9) 0.3821(7) 0.1632(6) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.111641 0.432889 0.135160 0.084 Uiso 1 1 d . . . . .
C9 C 0.1821(9) 0.2958(5) 0.1055(5) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.249449 0.244360 0.122520 0.078 Uiso 1 1 d . . . . .
H9B H 0.215630 0.314120 0.048170 0.078 Uiso 1 1 d . . . . .
C10 C 0.0490(11) 0.2614(8) 0.1078(7) 0.088(3) Uani 1 1 d . . . . .
H10A H -0.006680 0.302900 0.072840 0.107 Uiso 1 1 d . . . . .
H10B H 0.066140 0.196529 0.083370 0.107 Uiso 1 1 d . . . . .
C11 C -0.0324(13) 0.2561(8) 0.1888(8) 0.108(4) Uani 1 1 d . . . . .
H11A H 0.004539 0.199480 0.216880 0.133 Uiso 1 1 d . . . . .
H11B H -0.124880 0.249749 0.180480 0.133 Uiso 1 1 d . . . . .
C12 C -0.0465(9) 0.3432(6) 0.2483(6) 0.065(2) Uani 1 1 d . . . . .
H12A H -0.115120 0.395440 0.232980 0.079 Uiso 1 1 d . . . . .
H12B H -0.078420 0.324270 0.305861 0.079 Uiso 1 1 d . . . . .
C13 C 0.0863(11) 0.3770(7) 0.2447(6) 0.089(3) Uani 1 1 d . . . . .
H13 H 0.140090 0.324990 0.271660 0.112 Uiso 1 1 d . . . . .
C14 C -0.0064(9) 0.4984(6) 0.3540(5) 0.061(2) Uani 1 1 d . . . . .
H14 H -0.084320 0.469520 0.362930 0.077 Uiso 1 1 d . . . . .
C15 C -0.0052(8) 0.5819(5) 0.4080(5) 0.051(2) Uani 1 1 d . . . . .
C16 C -0.1219(8) 0.6081(6) 0.4708(5) 0.060(2) Uani 1 1 d . . . . .
H16 H -0.194370 0.574519 0.473539 0.075 Uiso 1 1 d . . . . .
C17 C -0.1317(8) 0.6798(6) 0.5288(5) 0.056(2) Uani 1 1 d . . . . .
H17 H -0.209060 0.695890 0.568951 0.073 Uiso 1 1 d . . . . .
C18 C -0.0235(9) 0.7289(6) 0.5255(5) 0.058(2) Uani 1 1 d . . . . .
H18 H -0.027651 0.777829 0.565221 0.071 Uiso 1 1 d . . . . .
C19 C 0.0943(8) 0.7068(6) 0.4643(5) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.165661 0.740800 0.462580 0.067 Uiso 1 1 d . . . . .
C20 C 0.1028(8) 0.6329(5) 0.4060(5) 0.0483(19) Uani 1 1 d . . . . .
C21 C 0.5069(8) 0.8002(5) 0.1659(5) 0.0460(19) Uani 1 1 d . . . . .
C22 C 0.4247(9) 0.7760(5) 0.1099(5) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.360230 0.736320 0.127790 0.069 Uiso 1 1 d . . . . .
C23 C 0.4375(10) 0.8123(6) 0.0288(5) 0.064(2) Uani 1 1 d . . . . .
H23 H 0.380400 0.795690 -0.007140 0.079 Uiso 1 1 d . . . . .
C24 C 0.5322(11) 0.8711(6) 0.0012(5) 0.067(3) Uani 1 1 d . . . . .
H24 H 0.540160 0.892950 -0.053700 0.085 Uiso 1 1 d . . . . .
C25 C 0.6120(9) 0.8952(6) 0.0570(5) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.675860 0.935559 0.038500 0.074 Uiso 1 1 d . . . . .
C26 C 0.6021(7) 0.8622(5) 0.1399(5) 0.0466(19) Uani 1 1 d . . . . .
C27 C 0.6846(9) 0.8982(6) 0.1948(6) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.748480 0.936249 0.169930 0.081 Uiso 1 1 d . . . . .
C28 C 0.7627(10) 0.9236(7) 0.3287(6) 0.079(3) Uani 1 1 d . . . . .
H28 H 0.835930 0.869690 0.337080 0.097 Uiso 1 1 d . . . . .
C29 C 0.8357(9) 1.0049(7) 0.2910(6) 0.076(3) Uani 1 1 d . . . . .
H29A H 0.769720 1.058170 0.275599 0.099 Uiso 1 1 d . . . . .
H29B H 0.899341 0.981509 0.239909 0.099 Uiso 1 1 d . . . . .
C30 C 0.9167(12) 1.0375(8) 0.3561(8) 0.103(4) Uani 1 1 d . U . . .
H30A H 0.993680 0.989349 0.361171 0.143 Uiso 1 1 d . . . . .
H30B H 0.949499 1.096970 0.335409 0.143 Uiso 1 1 d . . . . .
C31 C 0.8381(12) 1.0587(8) 0.4380(7) 0.100(4) Uani 1 1 d . . . . .
H31A H 0.774089 1.118521 0.435320 0.122 Uiso 1 1 d . . . . .
H31B H 0.900789 1.070061 0.475639 0.122 Uiso 1 1 d . . . . .
C32 C 0.7616(9) 0.9801(6) 0.4737(5) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.824409 0.926439 0.491270 0.080 Uiso 1 1 d . . . . .
H32B H 0.695890 1.005211 0.523410 0.080 Uiso 1 1 d . . . . .
C33 C 0.6839(11) 0.9447(7) 0.4112(6) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.614181 0.999760 0.401500 0.092 Uiso 1 1 d . . . . .
C34 C 0.5817(8) 0.8366(6) 0.5116(6) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.611921 0.870070 0.553330 0.067 Uiso 1 1 d . . . . .
C35 C 0.5104(7) 0.7576(5) 0.5391(5) 0.0447(18) Uani 1 1 d . . . . .
C36 C 0.4973(8) 0.7354(6) 0.6259(5) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.526140 0.775009 0.663151 0.071 Uiso 1 1 d . . . . .
C37 C 0.4428(10) 0.6565(7) 0.6567(6) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.435529 0.642910 0.714040 0.089 Uiso 1 1 d . . . . .
C38 C 0.3978(9) 0.5965(6) 0.6030(6) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.363030 0.541760 0.623711 0.082 Uiso 1 1 d . . . . .
C39 C 0.4048(8) 0.6198(6) 0.5180(5) 0.058(2) Uani 1 1 d . . . . .
H39 H 0.371150 0.581540 0.482229 0.071 Uiso 1 1 d . . . . .
C40 C 0.4599(7) 0.6992(5) 0.4847(5) 0.0478(19) Uani 1 1 d . . . . .
Cl1 Cl 0.0097(3) 0.70584(17) 0.17327(17) 0.0761(7) Uani 1 1 d . . . . .
Cl2 Cl 0.3215(2) 1.05627(15) 0.26841(13) 0.0583(6) Uani 1 1 d . . . . .
Cu1 Cu 0.25432(10) 0.51357(6) 0.26203(6) 0.0496(3) Uani 1 1 d . . . . .
Cu2 Cu 0.56155(10) 0.80780(7) 0.33957(6) 0.0493(3) Uani 1 1 d . . . . .
Cu3 Cu 0.35365(9) 0.69019(6) 0.29732(6) 0.0465(3) Uani 1 1 d . . . . .
N1 N 0.2896(7) 0.4246(4) 0.1690(4) 0.0541(17) Uani 1 1 d . . . . .
N2 N 0.0899(7) 0.4625(4) 0.2960(4) 0.0552(18) Uani 1 1 d . . . . .
N3 N 0.6796(6) 0.8829(5) 0.2745(4) 0.0551(18) Uani 1 1 d . . . . .
N4 N 0.6078(7) 0.8642(5) 0.4356(4) 0.0564(18) Uani 1 1 d . . . . .
O1 O 0.4229(5) 0.5625(3) 0.2363(3) 0.0483(13) Uani 1 1 d . . . . .
O2 O 0.2204(5) 0.6112(3) 0.3487(3) 0.0492(13) Uani 1 1 d . . . . .
O3 O 0.4944(5) 0.7616(3) 0.2450(3) 0.0485(13) Uani 1 1 d . . . . .
O4 O 0.4625(6) 0.7186(4) 0.4018(3) 0.0597(15) Uani 1 1 d . . . . .
O5 O 0.2137(5) 0.8114(4) 0.3058(4) 0.0629(15) Uani 1 1 d . . . . .
H5A H 0.170990 0.812261 0.263901 0.100 Uiso 1 1 d . . . . .
H5B H 0.254769 0.860701 0.298181 0.100 Uiso 1 1 d . . . . .
O6 O -0.0308(10) 0.7245(6) 0.0950(5) 0.138(3) Uani 1 1 d . . . . .
O7 O 0.0183(7) 0.7954(5) 0.2107(5) 0.103(2) Uani 1 1 d . . . . .
O8 O 0.1424(8) 0.6442(5) 0.1658(4) 0.098(2) Uani 1 1 d . . . . .
O9 O -0.0880(9) 0.6627(6) 0.2282(6) 0.130(3) Uani 1 1 d . . . . .
O10 O 0.3587(7) 0.9735(5) 0.3184(4) 0.103(2) Uani 1 1 d . . . . .
O11 O 0.4406(9) 1.0883(5) 0.2277(5) 0.125(3) Uani 1 1 d . . . . .
O12 O 0.2383(6) 1.1321(4) 0.3205(4) 0.0738(17) Uani 1 1 d . . . . .
O13 O 0.2533(9) 1.0276(7) 0.2065(6) 0.157(4) Uani 1 1 d . 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
C1 C2 1.388(10) . ?
C1 C6 1.409(10) . ?
C1 O1 1.351(8) . ?
C2 C3 1.378(10) . ?
C3 C4 1.403(11) . ?
C4 C5 1.362(11) . ?
C5 C6 1.425(10) . ?
C6 C7 1.431(10) . ?
C7 N1 1.272(9) . ?
C8 C9 1.504(10) . ?
C8 C13 1.423(12) . ?
C8 N1 1.476(10) . ?
C9 C10 1.489(12) . ?
C10 C11 1.422(14) . ?
C11 C12 1.533(12) . ?
C12 C13 1.478(11) . ?
C13 N2 1.471(10) . ?
C14 C15 1.467(10) . ?
C14 N2 1.267(9) . ?
C15 C16 1.413(10) . ?
C15 C20 1.390(10) . ?
C16 C17 1.359(10) . ?
C17 C18 1.372(11) . ?
C18 C19 1.400(11) . ?
C19 C20 1.386(10) . ?
C20 O2 1.364(8) . ?
C21 C22 1.393(10) . ?
C21 C26 1.406(10) . ?
C21 O3 1.362(8) . ?
C22 C23 1.380(11) . ?
C23 C24 1.373(12) . ?
C24 C25 1.372(11) . ?
C25 C26 1.389(10) . ?
C26 C27 1.450(11) . ?
C27 N3 1.284(10) . ?
C28 C29 1.519(12) . ?
C28 C33 1.430(12) . ?
C28 N3 1.477(10) . ?
C29 C30 1.539(13) . ?
C30 C31 1.422(14) . ?
C31 C32 1.498(12) . ?
C32 C33 1.501(11) . ?
C33 N4 1.477(10) . ?
C34 C35 1.439(11) . ?
C34 N4 1.269(9) . ?
C35 C36 1.407(10) . ?
C35 C40 1.412(10) . ?
C36 C37 1.363(11) . ?
C37 C38 1.387(12) . ?
C38 C39 1.386(11) . ?
C39 C40 1.384(10) . ?
C40 O4 1.345(8) . ?
Cl1 O6 1.385(7) . ?
Cl1 O7 1.420(6) . ?
Cl1 O8 1.446(7) . ?
Cl1 O9 1.414(8) . ?
Cl2 O10 1.429(6) . ?
Cl2 O11 1.403(7) . ?
Cl2 O12 1.421(5) . ?
Cl2 O13 1.391(7) . ?
Cu1 Cu3 2.9120(13) . ?
Cu1 N1 1.906(6) . ?
Cu1 N2 1.902(6) . ?
Cu1 O1 1.910(5) . ?
Cu1 O2 1.912(5) . ?
Cu2 Cu3 3.0265(13) . ?
Cu2 N3 1.889(6) . ?
Cu2 N4 1.896(6) . ?
Cu2 O3 1.916(5) . ?
Cu2 O4 1.895(5) . ?
Cu3 O1 2.012(4) . ?
Cu3 O2 1.947(5) . ?
Cu3 O3 1.937(5) . ?
Cu3 O4 2.214(5) . ?
Cu3 O5 2.000(5) . ?

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
C2 C1 C6 118.6(7) . . ?
O1 C1 C2 119.0(6) . . ?
O1 C1 C6 122.3(7) . . ?
C3 C2 C1 122.1(7) . . ?
C2 C3 C4 120.0(8) . . ?
C5 C4 C3 118.9(7) . . ?
C4 C5 C6 122.1(7) . . ?
C1 C6 C5 118.2(7) . . ?
C1 C6 C7 125.6(7) . . ?
C5 C6 C7 116.2(7) . . ?
N1 C7 C6 125.8(7) . . ?
C13 C8 C9 116.5(8) . . ?
C13 C8 N1 110.8(7) . . ?
N1 C8 C9 117.8(7) . . ?
C10 C9 C8 111.0(7) . . ?
C11 C10 C9 116.9(9) . . ?
C10 C11 C12 116.2(9) . . ?
C13 C12 C11 110.9(8) . . ?
C8 C13 C12 117.0(8) . . ?
C8 C13 N2 110.1(7) . . ?
N2 C13 C12 118.0(8) . . ?
N2 C14 C15 125.5(7) . . ?
C16 C15 C14 116.2(7) . . ?
C20 C15 C14 125.9(7) . . ?
C20 C15 C16 117.8(7) . . ?
C17 C16 C15 122.8(7) . . ?
C16 C17 C18 118.2(7) . . ?
C17 C18 C19 121.5(7) . . ?
C20 C19 C18 119.4(7) . . ?
C19 C20 C15 120.3(7) . . ?
O2 C20 C15 121.7(7) . . ?
O2 C20 C19 118.0(7) . . ?
C22 C21 C26 119.9(7) . . ?
O3 C21 C22 118.8(7) . . ?
O3 C21 C26 121.3(7) . . ?
C23 C22 C21 120.0(8) . . ?
C24 C23 C22 121.1(8) . . ?
C25 C24 C23 118.4(8) . . ?
C24 C25 C26 123.0(8) . . ?
C21 C26 C27 124.4(7) . . ?
C25 C26 C21 117.5(7) . . ?
C25 C26 C27 118.0(7) . . ?
N3 C27 C26 126.5(7) . . ?
C33 C28 C29 114.4(8) . . ?
C33 C28 N3 109.5(7) . . ?
N3 C28 C29 116.4(8) . . ?
C28 C29 C30 108.9(8) . . ?
C31 C30 C29 114.1(9) . . ?
C30 C31 C32 114.3(9) . . ?
C31 C32 C33 112.1(8) . . ?
C28 C33 C32 114.1(8) . . ?
C28 C33 N4 108.2(7) . . ?
N4 C33 C32 118.7(7) . . ?
N4 C34 C35 125.4(7) . . ?
C36 C35 C34 116.8(7) . . ?
C36 C35 C40 118.7(7) . . ?
C40 C35 C34 124.5(7) . . ?
C37 C36 C35 121.1(7) . . ?
C36 C37 C38 120.5(8) . . ?
C39 C38 C37 119.0(8) . . ?
C40 C39 C38 121.9(8) . . ?
C39 C40 C35 118.7(7) . . ?
O4 C40 C35 122.2(7) . . ?
O4 C40 C39 119.1(7) . . ?
O6 Cl1 O7 108.4(5) . . ?
O6 Cl1 O8 111.7(5) . . ?
O6 Cl1 O9 111.1(5) . . ?
O7 Cl1 O8 108.5(4) . . ?
O9 Cl1 O7 107.5(5) . . ?
O9 Cl1 O8 109.5(5) . . ?
O11 Cl2 O10 109.4(5) . . ?
O11 Cl2 O12 109.5(4) . . ?
O12 Cl2 O10 110.3(4) . . ?
O13 Cl2 O10 107.8(6) . . ?
O13 Cl2 O11 108.1(6) . . ?
O13 Cl2 O12 111.7(4) . . ?
N1 Cu1 Cu3 134.8(2) . . ?
N1 Cu1 O1 96.3(2) . . ?
N1 Cu1 O2 175.3(3) . . ?
N2 Cu1 Cu3 135.60(19) . . ?
N2 Cu1 N1 86.2(3) . . ?
N2 Cu1 O1 175.6(3) . . ?
N2 Cu1 O2 96.4(2) . . ?
O1 Cu1 Cu3 43.43(13) . . ?
O1 Cu1 O2 81.3(2) . . ?
O2 Cu1 Cu3 41.47(15) . . ?
N3 Cu2 Cu3 133.7(2) . . ?
N3 Cu2 N4 86.0(3) . . ?
N3 Cu2 O3 95.4(2) . . ?
N3 Cu2 O4 172.4(3) . . ?
N4 Cu2 Cu3 139.0(2) . . ?
N4 Cu2 O3 173.1(3) . . ?
O3 Cu2 Cu3 38.48(15) . . ?
O4 Cu2 Cu3 46.84(15) . . ?
O4 Cu2 N4 95.4(3) . . ?
O4 Cu2 O3 84.1(2) . . ?
Cu1 Cu3 Cu2 155.42(4) . . ?
O1 Cu3 Cu1 40.72(14) . . ?
O1 Cu3 Cu2 118.37(14) . . ?
O1 Cu3 O4 115.4(2) . . ?
O2 Cu3 Cu1 40.55(14) . . ?
O2 Cu3 Cu2 142.34(15) . . ?
O2 Cu3 O1 77.93(19) . . ?
O2 Cu3 O4 104.2(2) . . ?
O2 Cu3 O5 93.1(2) . . ?
O3 Cu3 Cu1 137.01(14) . . ?
O3 Cu3 Cu2 38.00(14) . . ?
O3 Cu3 O1 98.97(19) . . ?
O3 Cu3 O2 176.5(2) . . ?
O3 Cu3 O4 75.5(2) . . ?
O3 Cu3 O5 90.4(2) . . ?
O4 Cu3 Cu1 128.09(14) . . ?
O4 Cu3 Cu2 38.62(13) . . ?
O5 Cu3 Cu1 115.27(15) . . ?
O5 Cu3 Cu2 89.21(15) . . ?
O5 Cu3 O1 145.2(2) . . ?
O5 Cu3 O4 99.3(2) . . ?
C7 N1 C8 124.6(7) . . ?
C7 N1 Cu1 124.8(5) . . ?
C8 N1 Cu1 110.3(5) . . ?
C13 N2 Cu1 111.4(5) . . ?
C14 N2 C13 123.8(7) . . ?
C14 N2 Cu1 124.7(5) . . ?
C27 N3 C28 124.8(7) . . ?
C27 N3 Cu2 124.8(6) . . ?
C28 N3 Cu2 110.4(5) . . ?
C33 N4 Cu2 111.3(5) . . ?
C34 N4 C33 122.9(7) . . ?
C34 N4 Cu2 125.8(5) . . ?
C1 O1 Cu1 124.9(4) . . ?
C1 O1 Cu3 135.5(5) . . ?
Cu1 O1 Cu3 95.9(2) . . ?
C20 O2 Cu1 125.4(4) . . ?
C20 O2 Cu3 131.9(4) . . ?
Cu1 O2 Cu3 98.0(2) . . ?
C21 O3 Cu2 125.4(4) . . ?
C21 O3 Cu3 127.1(5) . . ?
Cu2 O3 Cu3 103.5(2) . . ?
C40 O4 Cu2 125.7(4) . . ?
C40 O4 Cu3 139.2(4) . . ?
Cu2 O4 Cu3 94.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1584533'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Cu2 Fe N4 O6, 2(Cl O4)'
_chemical_formula_sum            'C42 H48 Cl2 Cu2 Fe N4 O14'
_chemical_formula_weight         1086.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.0994(12)
_cell_length_b                   12.1164(9)
_cell_length_c                   24.2086(18)
_cell_angle_alpha                90
_cell_angle_beta                 107.775(2)
_cell_angle_gamma                90
_cell_volume                     4496.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.642
_cell_measurement_theta_min      2.467
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0830 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7637. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24823
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.694
_diffrn_reflns_theta_min         1.767
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3617
_reflns_number_total             4256
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+16.1235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          
;
The perchlorate ion and cyclohexane ring were found to contain 
disorder, their occupancies were refined with the sum set to equal 1. 
Restraints and constraints were applied to maintain sensible thermal 
parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3A
 0.85 with sigma of 0.01
 C21-H3A
 1.889664 with sigma of 0.02
 Fe1-H3A
 2.66108 with sigma of 0.02
 C13-C12 \\sim C9-C10 \\sim C12-C11 \\sim C10-C11
 with sigma of 0.01
 C13-C8A \\sim C13-C8B \\sim C9-C8A \\sim C9-C8B
 with sigma of 0.01
 Cl1-O6A \\sim Cl1-O6B \\sim Cl1-O5A \\sim Cl1-O5B \\sim Cl1-O7 \\sim Cl1-O4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O4 \\sim O7 \\sim O5A \\sim O6A \\sim O6B \\sim O5B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8A) = Uanis(C8B)
Uanis(O6A) = Uanis(O6B)
Uanis(O5A) = Uanis(O5B)
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(H13A)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(H9AA)=Sof(H9AB)=Sof(H13)=Sof(C8A)=Sof(H8A)=FVAR(1)
 Sof(O6B)=Sof(O5B)=1-FVAR(2)
 Sof(O5A)=Sof(O6A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C13(H13A), C8A(H8A), C8B(H8B)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4035(2) 0.6025(3) 0.11116(14) 0.0340(7) Uani 1 1 d . . . . .
C2 C 0.4221(3) 0.4917(3) 0.10328(16) 0.0427(8) Uani 1 1 d . . . . .
H2 H 0.437276 0.444468 0.135085 0.051 Uiso 1 1 calc R . . . .
C3 C 0.4183(3) 0.4512(3) 0.04939(17) 0.0498(10) Uani 1 1 d . . . . .
H3 H 0.432042 0.377701 0.045424 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3941(3) 0.5192(3) 0.00099(17) 0.0504(10) Uani 1 1 d . . . . .
H4 H 0.391610 0.491721 -0.035354 0.061 Uiso 1 1 calc R . . . .
C5 C 0.3740(3) 0.6274(3) 0.00742(16) 0.0459(9) Uani 1 1 d . . . . .
H5 H 0.357324 0.672659 -0.025136 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3779(2) 0.6720(3) 0.06180(15) 0.0385(8) Uani 1 1 d . . . . .
C7 C 0.3596(3) 0.7880(3) 0.06352(16) 0.0458(9) Uani 1 1 d . . . . .
H7 H 0.346548 0.826222 0.028599 0.055 Uiso 1 1 calc R . . . .
C9 C 0.3423(3) 1.0284(3) 0.05562(18) 0.0549(11) Uani 1 1 d D . . . .
H9AA H 0.403324 1.028261 0.057324 0.066 Uiso 0.840(8) 1 calc R . . A 1
H9AB H 0.308743 0.996046 0.018943 0.066 Uiso 0.840(8) 1 calc R . . A 1
H9BC H 0.291277 0.986134 0.034610 0.066 Uiso 0.160(8) 1 calc R . . A 2
H9BD H 0.380554 1.030201 0.031454 0.066 Uiso 0.160(8) 1 calc R . . A 2
C10 C 0.3121(4) 1.1460(3) 0.0597(2) 0.0801(16) Uani 1 1 d D . . . .
H10A H 0.327185 1.190544 0.030853 0.096 Uiso 1 1 calc R . . . .
H10B H 0.249085 1.146224 0.050250 0.096 Uiso 1 1 calc R . . . .
C11 C 0.3499(4) 1.1984(4) 0.11748(19) 0.0718(14) Uani 1 1 d D . . . .
H11A H 0.318274 1.266117 0.118486 0.086 Uiso 1 1 calc R . . . .
H11B H 0.409979 1.218333 0.121862 0.086 Uiso 1 1 calc R . . . .
C12 C 0.3483(3) 1.1280(3) 0.16850(19) 0.0535(10) Uani 1 1 d D . . . .
H12A H 0.386026 1.160475 0.203906 0.064 Uiso 1 1 calc R . . . .
H12B H 0.289474 1.126252 0.171296 0.064 Uiso 1 1 calc R . . . .
C13 C 0.3779(3) 1.0120(3) 0.16273(18) 0.0586(12) Uani 1 1 d D . . . .
H13 H 0.438641 1.018608 0.162806 0.070 Uiso 0.840(8) 1 calc R . . A 1
H13A H 0.439932 1.030406 0.178810 0.070 Uiso 0.160(8) 1 calc R . . A 2
C14 C 0.3843(2) 0.9631(3) 0.26108(16) 0.0399(8) Uani 1 1 d . . . . .
H14 H 0.382285 1.038421 0.268036 0.048 Uiso 1 1 calc R . . . .
C15 C 0.3926(2) 0.8892(3) 0.30955(15) 0.0380(8) Uani 1 1 d . . . . .
C16 C 0.3883(3) 0.9366(4) 0.36171(18) 0.0521(10) Uani 1 1 d . . . . .
H16 H 0.381475 1.012552 0.363584 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3940(3) 0.8741(4) 0.40961(19) 0.0633(12) Uani 1 1 d . . . . .
H17 H 0.391977 0.907362 0.443789 0.076 Uiso 1 1 calc R . . . .
C18 C 0.4029(3) 0.7604(4) 0.40693(18) 0.0556(11) Uani 1 1 d . . . . .
H18 H 0.405882 0.717329 0.439289 0.067 Uiso 1 1 calc R . . . .
C19 C 0.4073(3) 0.7110(3) 0.35689(16) 0.0439(9) Uani 1 1 d . . . . .
H19 H 0.412590 0.634706 0.355724 0.053 Uiso 1 1 calc R . . . .
C20 C 0.4041(2) 0.7734(3) 0.30747(15) 0.0348(7) Uani 1 1 d . . . . .
C21 C 0.3235(3) 0.4713(5) 0.2281(2) 0.0701(14) Uani 1 1 d D . . . .
H21A H 0.310423 0.505174 0.190564 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.296344 0.512666 0.251736 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.301611 0.397066 0.223912 0.105 Uiso 1 1 calc GR . . . .
C8A C 0.3302(3) 0.9602(3) 0.10578(17) 0.0414(12) Uani 0.840(8) 1 d D . . A 1
H8A H 0.267936 0.960108 0.102201 0.050 Uiso 0.840(8) 1 calc R . . A 1
C8B C 0.3885(17) 0.9634(15) 0.1089(3) 0.0414(12) Uani 0.160(8) 1 d D . . A 2
H8B H 0.450881 0.963570 0.112783 0.050 Uiso 0.160(8) 1 calc R . . A 2
Cl1 Cl 0.13467(7) 0.76910(8) 0.14995(5) 0.0530(3) Uani 1 1 d D U . . .
Cu1 Cu 0.38335(3) 0.78279(3) 0.18470(2) 0.03599(15) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.59683(5) 0.250000 0.02873(17) Uani 1 2 d DS T P . .
N1 N 0.3595(2) 0.8434(2) 0.10824(13) 0.0438(7) Uani 1 1 d . . . . .
N2 N 0.3797(2) 0.9335(2) 0.20977(13) 0.0394(7) Uani 1 1 d . . . . .
O1 O 0.41250(16) 0.63804(19) 0.16480(10) 0.0362(5) Uani 1 1 d . . . . .
O2 O 0.41343(17) 0.7224(2) 0.26104(10) 0.0394(6) Uani 1 1 d . . . . .
O3 O 0.41578(18) 0.4699(2) 0.25502(14) 0.0574(8) Uani 1 1 d D . . . .
H3A H 0.4298(14) 0.413(2) 0.2757(19) 0.086 Uiso 1 1 d DR . . . .
O4 O 0.0817(3) 0.7611(4) 0.18784(18) 0.0951(13) Uani 1 1 d D U . . .
O7 O 0.1411(3) 0.8829(3) 0.13758(16) 0.0753(10) Uani 1 1 d D U . . .
O5A O 0.2162(5) 0.7194(8) 0.1770(5) 0.109(2) Uani 0.758(18) 1 d D U . B 1
O6A O 0.0848(7) 0.7136(6) 0.0981(2) 0.083(2) Uani 0.758(18) 1 d D U . B 1
O6B O 0.132(2) 0.6993(17) 0.1023(8) 0.083(2) Uani 0.242(18) 1 d D U . B 2
O5B O 0.2203(14) 0.756(3) 0.1894(17) 0.109(2) Uani 0.242(18) 1 d D U . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.402(5) . ?
C1 C6 1.417(5) . ?
C1 O1 1.333(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(5) . ?
C6 C7 1.439(5) . ?
C7 H7 0.9300 . ?
C7 N1 1.274(5) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.519(5) . ?
C9 C8A 1.529(5) . ?
C9 C8B 1.501(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.487(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.508(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.505(5) . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 C8A 1.496(5) . ?
C13 C8B 1.485(9) . ?
C13 N2 1.477(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.450(5) . ?
C14 N2 1.273(5) . ?
C15 C16 1.407(5) . ?
C15 C20 1.418(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(5) . ?
C20 O2 1.331(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 O3 1.429(5) . ?
C8A H8A 0.9800 . ?
C8A N1 1.487(5) . ?
C8B H8B 0.9800 . ?
C8B N1 1.53(2) . ?
Cl1 O4 1.433(4) . ?
Cl1 O7 1.422(3) . ?
Cl1 O5A 1.410(5) . ?
Cl1 O6A 1.434(5) . ?
Cl1 O6B 1.422(8) . ?
Cl1 O5B 1.426(8) . ?
Cu1 N1 1.918(3) . ?
Cu1 N2 1.930(3) . ?
Cu1 O1 1.915(2) . ?
Cu1 O2 1.908(2) . ?
Fe1 O1 2.171(2) . ?
Fe1 O1 2.171(2) 2_655 ?
Fe1 O2 2.134(2) 2_655 ?
Fe1 O2 2.134(2) . ?
Fe1 O3 2.078(3) . ?
Fe1 O3 2.078(3) 2_655 ?
O3 H3A 0.842(9) . ?

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
C2 C1 C6 118.3(3) . . ?
O1 C1 C2 118.5(3) . . ?
O1 C1 C6 123.2(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 124.4(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 116.8(3) . . ?
C6 C7 H7 116.8 . . ?
N1 C7 C6 126.3(3) . . ?
N1 C7 H7 116.8 . . ?
H9AA C9 H9AB 108.2 . . ?
H9BC C9 H9BD 106.7 . . ?
C10 C9 H9AA 109.8 . . ?
C10 C9 H9AB 109.8 . . ?
C10 C9 H9BC 107.0 . . ?
C10 C9 H9BD 107.0 . . ?
C10 C9 C8A 109.5(4) . . ?
C8A C9 H9AA 109.8 . . ?
C8A C9 H9AB 109.8 . . ?
C8B C9 H9BC 107.0 . . ?
C8B C9 H9BD 107.0 . . ?
C8B C9 C10 121.4(6) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.5(4) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C10 C11 C12 115.1(4) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.6(4) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13 105.5 . . ?
C12 C13 H13A 93.6 . . ?
C8A C13 C12 112.9(4) . . ?
C8A C13 H13 105.5 . . ?
C8B C13 C12 125.2(6) . . ?
C8B C13 H13A 93.6 . . ?
N2 C13 C12 117.5(3) . . ?
N2 C13 H13 105.5 . . ?
N2 C13 H13A 93.6 . . ?
N2 C13 C8A 108.9(3) . . ?
N2 C13 C8B 116.1(7) . . ?
C15 C14 H14 117.3 . . ?
N2 C14 H14 117.3 . . ?
N2 C14 C15 125.4(3) . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C20 118.5(3) . . ?
C20 C15 C14 124.3(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 118.3(3) . . ?
O2 C20 C15 122.6(3) . . ?
O2 C20 C19 119.1(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
C9 C8A H8A 107.8 . . ?
C13 C8A C9 110.6(4) . . ?
C13 C8A H8A 107.8 . . ?
N1 C8A C9 115.5(3) . . ?
N1 C8A C13 107.1(3) . . ?
N1 C8A H8A 107.8 . . ?
C9 C8B H8B 107.7 . . ?
C9 C8B N1 114.9(14) . . ?
C13 C8B C9 112.8(8) . . ?
C13 C8B H8B 107.7 . . ?
C13 C8B N1 105.7(12) . . ?
N1 C8B H8B 107.7 . . ?
O4 Cl1 O6A 104.2(5) . . ?
O7 Cl1 O4 107.2(3) . . ?
O7 Cl1 O6A 109.1(3) . . ?
O7 Cl1 O5B 97.7(15) . . ?
O5A Cl1 O4 109.0(6) . . ?
O5A Cl1 O7 113.2(5) . . ?
O5A Cl1 O6A 113.5(4) . . ?
O6B Cl1 O4 127.2(12) . . ?
O6B Cl1 O7 113.1(10) . . ?
O6B Cl1 O5B 104.9(18) . . ?
O5B Cl1 O4 102(2) . . ?
N1 Cu1 N2 85.70(13) . . ?
O1 Cu1 N1 95.74(11) . . ?
O1 Cu1 N2 168.16(12) . . ?
O2 Cu1 N1 176.98(13) . . ?
O2 Cu1 N2 94.68(11) . . ?
O2 Cu1 O1 83.28(10) . . ?
O1 Fe1 O1 153.40(13) 2_655 . ?
O2 Fe1 O1 88.64(9) . 2_655 ?
O2 Fe1 O1 72.29(9) 2_655 2_655 ?
O2 Fe1 O1 88.64(9) 2_655 . ?
O2 Fe1 O1 72.29(9) . . ?
O2 Fe1 O2 89.09(14) 2_655 . ?
O3 Fe1 O1 88.86(10) 2_655 2_655 ?
O3 Fe1 O1 111.12(11) 2_655 . ?
O3 Fe1 O1 88.86(10) . . ?
O3 Fe1 O1 111.12(11) . 2_655 ?
O3 Fe1 O2 175.86(12) . 2_655 ?
O3 Fe1 O2 93.29(11) . . ?
O3 Fe1 O2 175.86(12) 2_655 . ?
O3 Fe1 O2 93.29(11) 2_655 2_655 ?
O3 Fe1 O3 84.53(17) . 2_655 ?
C7 N1 C8A 123.3(3) . . ?
C7 N1 C8B 115.6(4) . . ?
C7 N1 Cu1 124.5(3) . . ?
C8A N1 Cu1 111.8(2) . . ?
C8B N1 Cu1 112.6(3) . . ?
C13 N2 Cu1 111.2(2) . . ?
C14 N2 C13 123.5(3) . . ?
C14 N2 Cu1 125.1(3) . . ?
C1 O1 Cu1 125.4(2) . . ?
C1 O1 Fe1 134.2(2) . . ?
Cu1 O1 Fe1 96.28(10) . . ?
C20 O2 Cu1 125.4(2) . . ?
C20 O2 Fe1 133.1(2) . . ?
Cu1 O2 Fe1 97.74(10) . . ?
C21 O3 Fe1 124.8(3) . . ?
C21 O3 H3A 109.4(14) . . ?
Fe1 O3 H3A 125.5(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1584534'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Cu2 Mn N4 O6, 2(Cl O4)'
_chemical_formula_sum            'C42 H48 Cl2 Cu2 Mn N4 O14'
_chemical_formula_weight         1085.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.287(9)
_cell_length_b                   12.113(6)
_cell_length_c                   24.283(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.528(7)
_cell_angle_gamma                90
_cell_volume                     4542(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.148
_cell_measurement_theta_min      2.468
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0745 before and 0.0447 after correction. The Ratio of minimum to maximum transmission is 0.8536. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16140
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.550
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3354
_reflns_number_total             4230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+4.1027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          
;
The perchlorate ion and cyclohexane ring were found to contain 
disorder, their occupancies were refined with the sum set to equal 1. 
Restraints and constraints were applied to maintain sensible thermal 
parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{C12B, C12A}
3. Restrained distances
 O3-H3A
 0.85 with sigma of 0.01
 C21-H3A
 1.883486 with sigma of 0.02
 Mn1-H3A
 2.735138 with sigma of 0.02
 Cl1-O4 \\sim Cl1-O7 \\sim Cl1-O5B \\sim Cl1-O5A \\sim Cl1-O6B \\sim Cl1-O6A
 with sigma of 0.01
 C9B-C8B \\sim C9A-C8A \\sim C9B-C10B \\sim C9A-C10A \\sim C11B-C10B \\sim
C11A-C10A \\sim C12B-C11B ~
 C12A-C11A \\sim C13A-C12A \\sim C13B-C12B \\sim C8B-C13B \\sim C8A-C13A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim O4 \\sim O6A \\sim O7 \\sim O5A \\sim O6B \\sim O5B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C9A \\sim C11A \\sim C12A \\sim C13A \\sim C10A \\sim C10B \\sim C9B \\sim C11B
\\sim C13B \\sim C12B \\sim C8A \\sim C8B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O6B) = Uanis(O6A)
Uanis(C12A) = Uanis(C12B)
Uanis(C11B) = Uanis(C11A)
Uanis(C12B) = Uanis(C12A)
5. Others
 Sof(C8B)=Sof(H8B)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C13B)=Sof(H13B)=Sof(C12B)=Sof(H12C)=
 Sof(H12D)=1-FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=
 Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(C8A)=Sof(H8A)=Sof(C10A)=Sof(H10A)=
 Sof(H10B)=FVAR(1)
 Sof(O6B)=Sof(O5B)=1-FVAR(2)
 Sof(O6A)=Sof(O5A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C13A(H13A), C8A(H8A), C8B(H8B), C13B(H13B)
6.b Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C11A(H11A,H11B), C12A(H12A,H12B), C10A(H10A,H10B), C10B(H10C,
 H10D), C9B(H9BA,H9BB), C11B(H11C,H11D), C12B(H12C,H12D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.90301(18) 0.1009(2) 0.11059(12) 0.0338(6) Uani 1 1 d . . . . .
C2 C 0.9218(2) -0.0093(2) 0.10243(13) 0.0423(7) Uani 1 1 d . . . . .
H2 H 0.937243 -0.056865 0.134143 0.051 Uiso 1 1 calc R . . . .
C3 C 0.9180(2) -0.0492(3) 0.04860(14) 0.0503(8) Uani 1 1 d . . . . .
H3 H 0.931621 -0.122651 0.044491 0.060 Uiso 1 1 calc R . . . .
C4 C 0.8939(2) 0.0195(3) 0.00047(14) 0.0532(9) Uani 1 1 d . . . . .
H4 H 0.891119 -0.007303 -0.035964 0.064 Uiso 1 1 calc R . . . .
C5 C 0.8743(2) 0.1275(3) 0.00735(13) 0.0462(8) Uani 1 1 d . . . . .
H5 H 0.858222 0.173601 -0.024962 0.055 Uiso 1 1 calc R . . . .
C6 C 0.87764(19) 0.1710(3) 0.06177(13) 0.0398(7) Uani 1 1 d . . . . .
C7 C 0.8601(2) 0.2876(3) 0.06387(14) 0.0496(9) Uani 1 1 d . . . . .
H7 H 0.847195 0.326344 0.029098 0.060 Uiso 1 1 calc R . . . .
C9A C 0.8379(5) 0.5262(4) 0.0559(3) 0.0505(17) Uani 0.745(6) 1 d D U . A 1
H9AA H 0.897804 0.526769 0.056715 0.061 Uiso 0.745(6) 1 calc R . . A 1
H9AB H 0.803206 0.493048 0.019618 0.061 Uiso 0.745(6) 1 calc R . . A 1
C11A C 0.8426(5) 0.6959(5) 0.1160(2) 0.0686(14) Uani 0.745(6) 1 d D U . A 1
H11A H 0.807044 0.759816 0.116671 0.082 Uiso 0.745(6) 1 calc R . . A 1
H11B H 0.900105 0.722663 0.119456 0.082 Uiso 0.745(6) 1 calc R . . A 1
C12A C 0.8489(2) 0.6271(3) 0.16874(15) 0.0557(8) Uani 0.745(6) 1 d D U . A 1
H12A H 0.792391 0.623025 0.173937 0.067 Uiso 0.745(6) 1 calc R . . A 1
H12B H 0.888125 0.662764 0.202756 0.067 Uiso 0.745(6) 1 calc R . . A 1
C13A C 0.8811(3) 0.5110(3) 0.16393(19) 0.0438(11) Uani 0.745(6) 1 d D U . A 1
H13A H 0.941435 0.516650 0.164512 0.053 Uiso 0.745(6) 1 calc R . . A 1
C14 C 0.88424(19) 0.4610(3) 0.26148(14) 0.0431(7) Uani 1 1 d . . . . .
H14 H 0.882364 0.536380 0.268380 0.052 Uiso 1 1 calc R . . . .
C15 C 0.89348(18) 0.3879(3) 0.30992(13) 0.0389(7) Uani 1 1 d . . . . .
C16 C 0.8912(2) 0.4352(3) 0.36250(15) 0.0541(9) Uani 1 1 d . . . . .
H16 H 0.885091 0.511327 0.364504 0.065 Uiso 1 1 calc R . . . .
C17 C 0.8977(3) 0.3730(4) 0.41042(16) 0.0649(10) Uani 1 1 d . . . . .
H17 H 0.897201 0.406530 0.444774 0.078 Uiso 1 1 calc R . . . .
C18 C 0.9049(2) 0.2593(3) 0.40750(15) 0.0573(9) Uani 1 1 d . . . . .
H18 H 0.908314 0.216497 0.439939 0.069 Uiso 1 1 calc R . . . .
C19 C 0.9072(2) 0.2093(3) 0.35739(14) 0.0455(8) Uani 1 1 d . . . . .
H19 H 0.911413 0.132789 0.356158 0.055 Uiso 1 1 calc R . . . .
C20 C 0.90324(18) 0.2719(2) 0.30772(13) 0.0355(7) Uani 1 1 d . . . . .
C21 C 1.1790(2) -0.0366(3) 0.27377(18) 0.0706(12) Uani 1 1 d D . . . .
H21A H 1.204527 0.001027 0.248414 0.106 Uiso 1 1 calc GR . . . .
H21B H 1.202017 -0.110040 0.280983 0.106 Uiso 1 1 calc GR . . . .
H21C H 1.192131 0.002825 0.309840 0.106 Uiso 1 1 calc GR . . . .
C8A C 0.8294(3) 0.4591(3) 0.10650(17) 0.0425(11) Uani 0.745(6) 1 d D U . A 1
H8A H 0.768264 0.457822 0.104234 0.051 Uiso 0.745(6) 1 calc R . . A 1
C10A C 0.8076(4) 0.6433(4) 0.0599(2) 0.0619(14) Uani 0.745(6) 1 d D U . A 1
H10A H 0.822669 0.687934 0.031310 0.074 Uiso 0.745(6) 1 calc R . . A 1
H10B H 0.744948 0.642914 0.049395 0.074 Uiso 0.745(6) 1 calc R . . A 1
C8B C 0.8851(10) 0.4696(10) 0.1139(5) 0.042(2) Uani 0.255(6) 1 d D U . A 2
H8B H 0.947661 0.478143 0.132631 0.051 Uiso 0.255(6) 1 calc R . . A 2
C10B C 0.8647(12) 0.6542(11) 0.0679(6) 0.057(3) Uani 0.255(6) 1 d D U . A 2
H10C H 0.915991 0.679088 0.059367 0.069 Uiso 0.255(6) 1 calc R . . A 2
H10D H 0.815420 0.688144 0.039346 0.069 Uiso 0.255(6) 1 calc R . . A 2
Cl1 Cl 0.63466(6) 0.26654(7) 0.14835(4) 0.0532(2) Uani 1 1 d D U . . .
Cu1 Cu 0.88308(2) 0.28073(3) 0.18502(2) 0.03698(13) Uani 1 1 d . . . . .
Mn1 Mn 1.000000 0.08983(5) 0.250000 0.03009(16) Uani 1 2 d DS T P . .
N1 N 0.86069(18) 0.3424(2) 0.10880(11) 0.0471(7) Uani 1 1 d . . . . .
N2 N 0.87840(17) 0.4313(2) 0.20982(11) 0.0413(6) Uani 1 1 d . . . . .
O1 O 0.91208(13) 0.13620(16) 0.16453(8) 0.0370(5) Uani 1 1 d . . . . .
O2 O 0.91119(14) 0.21990(16) 0.26142(9) 0.0403(5) Uani 1 1 d . . . . .
O3 O 1.08745(14) -0.0417(2) 0.24712(11) 0.0574(7) Uani 1 1 d D . . . .
H3A H 1.0768(13) -0.087(2) 0.2195(11) 0.086 Uiso 1 1 d DR . . . .
O4 O 0.5838(2) 0.2559(3) 0.18660(14) 0.0945(10) Uani 1 1 d D U . . .
O6A O 0.574(3) 0.229(3) 0.0956(13) 0.099(2) Uani 0.220(17) 1 d D U . B 1
O7 O 0.6406(2) 0.3811(2) 0.13746(12) 0.0788(8) Uani 1 1 d D U . . .
O5A O 0.7128(9) 0.2246(16) 0.1430(14) 0.088(5) Uani 0.220(17) 1 d D U . B 1
C9B C 0.8576(17) 0.5317(11) 0.0572(7) 0.049(3) Uani 0.255(6) 1 d D U . A 2
H9BA H 0.894015 0.510384 0.034200 0.059 Uiso 0.255(6) 1 calc R . . A 2
H9BB H 0.798251 0.512868 0.035523 0.059 Uiso 0.255(6) 1 calc R . . A 2
C11B C 0.8693(15) 0.7008(14) 0.1254(6) 0.0686(14) Uani 0.255(6) 1 d D U . A 2
H11C H 0.830028 0.763218 0.118619 0.082 Uiso 0.255(6) 1 calc R . . A 2
H11D H 0.927331 0.729382 0.143128 0.082 Uiso 0.255(6) 1 calc R . . A 2
C13B C 0.8378(10) 0.5059(6) 0.1550(7) 0.046(2) Uani 0.255(6) 1 d D U . A 2
H13B H 0.776041 0.488855 0.138066 0.055 Uiso 0.255(6) 1 calc R . . A 2
C12B C 0.8489(2) 0.6271(3) 0.16874(15) 0.0557(8) Uani 0.255(6) 1 d D U . A 2
H12C H 0.796090 0.653820 0.174454 0.067 Uiso 0.255(6) 1 calc R . . A 2
H12D H 0.894926 0.635308 0.205443 0.067 Uiso 0.255(6) 1 calc R . . A 2
O6B O 0.5947(7) 0.2052(8) 0.0969(4) 0.099(2) Uani 0.780(17) 1 d D U . B 2
O5B O 0.7165(3) 0.2230(5) 0.1808(5) 0.101(2) Uani 0.780(17) 1 d D U . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(4) . ?
C1 C6 1.409(4) . ?
C1 O1 1.341(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(4) . ?
C6 C7 1.444(5) . ?
C7 H7 0.9300 . ?
C7 N1 1.275(4) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C8A 1.515(5) . ?
C9A C10A 1.515(5) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.503(5) . ?
C11A C10A 1.447(5) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A C13A 1.518(5) . ?
C13A H13A 0.9800 . ?
C13A C8A 1.518(5) . ?
C13A N2 1.486(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.442(4) . ?
C14 N2 1.280(4) . ?
C15 C16 1.411(4) . ?
C15 C20 1.418(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.409(4) . ?
C20 O2 1.330(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 O3 1.426(4) . ?
C8A H8A 0.9800 . ?
C8A N1 1.497(5) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C8B H8B 0.9800 . ?
C8B N1 1.587(13) . ?
C8B C9B 1.506(8) . ?
C8B C13B 1.508(7) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C9B 1.504(8) . ?
C10B C11B 1.485(8) . ?
Cl1 O4 1.434(3) . ?
Cl1 O6A 1.421(8) . ?
Cl1 O7 1.422(3) . ?
Cl1 O5A 1.414(7) . ?
Cl1 O6B 1.421(4) . ?
Cl1 O5B 1.417(4) . ?
Cu1 Mn1 3.0908(12) . ?
Cu1 N1 1.920(3) . ?
Cu1 N2 1.929(3) . ?
Cu1 O1 1.920(2) . ?
Cu1 O2 1.912(2) . ?
Mn1 O1 2.187(2) 2_755 ?
Mn1 O1 2.187(2) . ?
Mn1 O2 2.215(2) . ?
Mn1 O2 2.215(2) 2_755 ?
Mn1 O3 2.153(2) . ?
Mn1 O3 2.153(2) 2_755 ?
N2 C13B 1.571(15) . ?
O3 H3A 0.843(9) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.495(7) . ?
C13B H13B 0.9800 . ?
C13B C12B 1.504(7) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?

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
C2 C1 C6 118.4(3) . . ?
O1 C1 C2 118.8(3) . . ?
O1 C1 C6 122.8(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 124.6(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 116.7(3) . . ?
C6 C7 H7 116.9 . . ?
N1 C7 C6 126.3(3) . . ?
N1 C7 H7 116.9 . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
C10A C9A H9AA 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
C10A C9A C8A 109.6(5) . . ?
H11A C11A H11B 107.2 . . ?
C12A C11A H11A 108.0 . . ?
C12A C11A H11B 108.0 . . ?
C10A C11A H11A 108.0 . . ?
C10A C11A H11B 108.0 . . ?
C10A C11A C12A 117.3(4) . . ?
C11A C12A H12A 109.1 . . ?
C11A C12A H12B 109.1 . . ?
C11A C12A C13A 112.3(4) . . ?
H12A C12A H12B 107.9 . . ?
C13A C12A H12A 109.1 . . ?
C13A C12A H12B 109.1 . . ?
C12A C13A H13A 107.6 . . ?
C8A C13A C12A 110.5(3) . . ?
C8A C13A H13A 107.6 . . ?
N2 C13A C12A 116.8(4) . . ?
N2 C13A H13A 107.6 . . ?
N2 C13A C8A 106.2(3) . . ?
C15 C14 H14 117.2 . . ?
N2 C14 H14 117.2 . . ?
N2 C14 C15 125.6(3) . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 C20 118.2(3) . . ?
C20 C15 C14 124.2(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.5(3) . . ?
O2 C20 C15 122.9(3) . . ?
O2 C20 C19 118.6(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
C9A C8A C13A 110.8(4) . . ?
C9A C8A H8A 108.4 . . ?
C13A C8A H8A 108.4 . . ?
N1 C8A C9A 114.8(4) . . ?
N1 C8A C13A 105.9(3) . . ?
N1 C8A H8A 108.4 . . ?
C9A C10A H10A 108.4 . . ?
C9A C10A H10B 108.4 . . ?
C11A C10A C9A 115.6(5) . . ?
C11A C10A H10A 108.4 . . ?
C11A C10A H10B 108.4 . . ?
H10A C10A H10B 107.4 . . ?
N1 C8B H8B 109.6 . . ?
C9B C8B H8B 109.6 . . ?
C9B C8B N1 114.8(10) . . ?
C9B C8B C13B 113.2(14) . . ?
C13B C8B H8B 109.6 . . ?
C13B C8B N1 99.5(7) . . ?
H10C C10B H10D 106.8 . . ?
C9B C10B H10C 107.1 . . ?
C9B C10B H10D 107.1 . . ?
C11B C10B H10C 107.1 . . ?
C11B C10B H10D 107.1 . . ?
C11B C10B C9B 121.0(13) . . ?
O6A Cl1 O4 100(2) . . ?
O6A Cl1 O7 102.2(19) . . ?
O7 Cl1 O4 107.21(19) . . ?
O5A Cl1 O4 138.5(13) . . ?
O5A Cl1 O6A 101(2) . . ?
O5A Cl1 O7 102.6(9) . . ?
O6B Cl1 O4 108.9(6) . . ?
O6B Cl1 O7 112.7(5) . . ?
O5B Cl1 O4 104.0(4) . . ?
O5B Cl1 O7 111.1(3) . . ?
O5B Cl1 O6B 112.4(4) . . ?
N1 Cu1 Mn1 132.88(8) . . ?
N1 Cu1 N2 85.36(11) . . ?
N2 Cu1 Mn1 128.80(8) . . ?
O1 Cu1 Mn1 44.57(6) . . ?
O1 Cu1 N1 95.27(10) . . ?
O1 Cu1 N2 168.57(10) . . ?
O2 Cu1 Mn1 45.37(6) . . ?
O2 Cu1 N1 177.24(11) . . ?
O2 Cu1 N2 94.72(10) . . ?
O2 Cu1 O1 84.10(8) . . ?
Cu1 Mn1 Cu1 83.15(4) . 2_755 ?
O1 Mn1 Cu1 38.01(5) . . ?
O1 Mn1 Cu1 38.01(5) 2_755 2_755 ?
O1 Mn1 Cu1 113.81(6) 2_755 . ?
O1 Mn1 Cu1 113.81(6) . 2_755 ?
O1 Mn1 O1 150.24(11) . 2_755 ?
O1 Mn1 O2 71.31(8) 2_755 2_755 ?
O1 Mn1 O2 71.31(8) . . ?
O1 Mn1 O2 87.43(8) . 2_755 ?
O1 Mn1 O2 87.43(8) 2_755 . ?
O2 Mn1 Cu1 37.89(6) 2_755 2_755 ?
O2 Mn1 Cu1 74.03(7) 2_755 . ?
O2 Mn1 Cu1 37.89(6) . . ?
O2 Mn1 Cu1 74.03(7) . 2_755 ?
O2 Mn1 O2 89.31(12) 2_755 . ?
O3 Mn1 Cu1 105.29(7) . 2_755 ?
O3 Mn1 Cu1 147.53(7) . . ?
O3 Mn1 Cu1 105.29(7) 2_755 . ?
O3 Mn1 Cu1 147.54(7) 2_755 2_755 ?
O3 Mn1 O1 88.88(8) . 2_755 ?
O3 Mn1 O1 113.55(9) 2_755 2_755 ?
O3 Mn1 O1 88.88(8) 2_755 . ?
O3 Mn1 O1 113.55(9) . . ?
O3 Mn1 O2 93.29(10) 2_755 . ?
O3 Mn1 O2 174.56(9) 2_755 2_755 ?
O3 Mn1 O2 174.56(9) . . ?
O3 Mn1 O2 93.29(10) . 2_755 ?
O3 Mn1 O3 84.52(14) 2_755 . ?
C7 N1 C8A 123.4(3) . . ?
C7 N1 C8B 120.4(4) . . ?
C7 N1 Cu1 124.7(2) . . ?
C8A N1 Cu1 111.2(2) . . ?
C8B N1 Cu1 109.7(5) . . ?
C13A N2 Cu1 111.5(2) . . ?
C14 N2 C13A 122.8(3) . . ?
C14 N2 Cu1 125.1(2) . . ?
C14 N2 C13B 123.3(4) . . ?
C13B N2 Cu1 109.1(3) . . ?
C1 O1 Cu1 125.74(17) . . ?
C1 O1 Mn1 132.91(17) . . ?
Cu1 O1 Mn1 97.42(8) . . ?
C20 O2 Cu1 125.46(18) . . ?
C20 O2 Mn1 133.25(17) . . ?
Cu1 O2 Mn1 96.73(9) . . ?
C21 O3 Mn1 124.1(2) . . ?
C21 O3 H3A 108.1(14) . . ?
Mn1 O3 H3A 122.7(15) . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C10B C9B C8B 110.5(12) . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 108.1 . . ?
C10B C11B H11C 107.7 . . ?
C10B C11B H11D 107.7 . . ?
C10B C11B C12B 118.6(12) . . ?
H11C C11B H11D 107.1 . . ?
C12B C11B H11C 107.7 . . ?
C12B C11B H11D 107.7 . . ?
C8B C13B N2 103.2(9) . . ?
C8B C13B H13B 109.5 . . ?
N2 C13B H13B 109.5 . . ?
C12B C13B C8B 112.3(9) . . ?
C12B C13B N2 112.6(9) . . ?
C12B C13B H13B 109.5 . . ?
C11B C12B C13B 117.7(9) . . ?
C11B C12B H12C 107.9 . . ?
C11B C12B H12D 107.9 . . ?
C13B C12B H12C 107.9 . . ?
C13B C12B H12D 107.9 . . ?
H12C C12B H12D 107.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1584535'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Cu2 N4 O6 Zn, 2(Cl O4)'
_chemical_formula_sum            'C42 H48 Cl2 Cu2 N4 O14 Zn'
_chemical_formula_weight         1096.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.200(19)
_cell_length_b                   12.254(15)
_cell_length_c                   24.32(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.149(15)
_cell_angle_gamma                90
_cell_volume                     4589(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.761
_cell_measurement_theta_min      2.453
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.1831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13690
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2452
_reflns_number_total             4018
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.476
_refine_diff_density_min         -2.040
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0943
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1742P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2693
_refine_special_details          
;
The perchlorate ion and cyclohexane ring were found to contain 
disorder, their occupancies were refined with the sum set to equal 1. 
Restraints and constraints were applied to maintain sensible thermal 
parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3A
 0.85 with sigma of 0.01
 C21-H3A
 1.886791 with sigma of 0.02
 Zn1-H3A
 2.667193 with sigma of 0.02
 Cl1-O4 \\sim Cl1-O7 \\sim Cl1-O5B \\sim Cl1-O5A \\sim Cl1-O6B \\sim Cl1-O6A
 with sigma of 0.01
 C13-C12 \\sim C13A-C12A \\sim C12A-C11A \\sim C12-C11 \\sim C11-C10 \\sim
C11A-C10A \\sim C9A-C10A ~
 C9-C10 \\sim C9A-C8A \\sim C9-C8 \\sim C8-C13 \\sim C8A-C13A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O4 \\sim O6A \\sim O7 \\sim O5A \\sim O5B \\sim O6B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C13A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O6B) = Uanis(O6A)
Uanis(O5B) = Uanis(O5A)
Uanis(C12A) = Uanis(C12)
4. Others
 Sof(C13A)=Sof(H13A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=
 Sof(H12D)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13)=
 FVAR(1)
 Sof(O5B)=Sof(O6B)=1-FVAR(2)
 Sof(O6A)=Sof(O5A)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13), C13A(H13A), C8A(H8A)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C9A(H9AA,H9AB),
 C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9058(5) 0.1022(6) 0.1123(3) 0.0436(19) Uani 1 1 d . . . . .
C2 C 0.9228(6) -0.0082(6) 0.1049(4) 0.058(2) Uani 1 1 d . . . . .
H2 H 0.937288 -0.054429 0.136797 0.070 Uiso 1 1 calc R . . . .
C3 C 0.9186(6) -0.0503(7) 0.0505(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.931798 -0.123152 0.046611 0.069 Uiso 1 1 calc R . . . .
C4 C 0.8940(6) 0.0188(7) 0.0019(4) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.890664 -0.008323 -0.034439 0.074 Uiso 1 1 calc R . . . .
C5 C 0.8749(6) 0.1273(7) 0.0083(3) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.858960 0.172580 -0.023971 0.067 Uiso 1 1 calc R . . . .
C6 C 0.8793(6) 0.1706(6) 0.0630(3) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.8620(6) 0.2885(6) 0.0643(4) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.850474 0.326178 0.029526 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8315(9) 0.4605(7) 0.1061(3) 0.055(2) Uani 0.810(11) 1 d D U . A 1
H8 H 0.769723 0.459759 0.103164 0.066 Uiso 0.810(11) 1 calc R . . A 1
C9 C 0.8409(13) 0.5272(8) 0.0547(6) 0.061(3) Uani 0.810(11) 1 d D U . A 1
H9A H 0.901076 0.527331 0.055299 0.073 Uiso 0.810(11) 1 calc R . . A 1
H9B H 0.806005 0.494748 0.018517 0.073 Uiso 0.810(11) 1 calc R . . A 1
C10 C 0.8104(10) 0.6450(7) 0.0593(4) 0.065(3) Uani 0.810(11) 1 d D U . A 1
H10A H 0.747883 0.644486 0.051356 0.078 Uiso 0.810(11) 1 calc R . . A 1
H10B H 0.822782 0.688796 0.029579 0.078 Uiso 0.810(11) 1 calc R . . A 1
C11 C 0.8523(10) 0.7007(9) 0.1185(4) 0.064(3) Uani 0.810(11) 1 d D U . A 1
H11A H 0.912769 0.716317 0.122995 0.077 Uiso 0.810(11) 1 calc R . . A 1
H11B H 0.823161 0.769498 0.119338 0.077 Uiso 0.810(11) 1 calc R . . A 1
C12 C 0.8470(15) 0.6289(9) 0.1694(6) 0.061(2) Uani 0.810(11) 1 d D U . A 1
H12A H 0.881027 0.661845 0.205654 0.073 Uiso 0.810(11) 1 calc R . . A 1
H12B H 0.787138 0.624571 0.169292 0.073 Uiso 0.810(11) 1 calc R . . A 1
C13 C 0.8814(9) 0.5133(8) 0.1646(4) 0.056(2) Uani 0.810(11) 1 d D U . A 1
H13 H 0.942190 0.520583 0.165757 0.067 Uiso 0.810(11) 1 calc R . . A 1
C14 C 0.8842(5) 0.4637(6) 0.2624(3) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.882730 0.538203 0.269482 0.058 Uiso 1 1 calc R . . . .
C15 C 0.8920(6) 0.3907(6) 0.3102(3) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.8884(7) 0.4383(7) 0.3618(4) 0.063(3) Uani 1 1 d . . . . .
H16 H 0.881889 0.513544 0.363425 0.076 Uiso 1 1 calc R . . . .
C17 C 0.8945(7) 0.3753(8) 0.4113(4) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.893157 0.408600 0.445319 0.091 Uiso 1 1 calc R . . . .
C18 C 0.9025(7) 0.2608(8) 0.4086(4) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.905639 0.218121 0.440799 0.082 Uiso 1 1 calc R . . . .
C19 C 0.9058(6) 0.2119(7) 0.3576(3) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.909160 0.136331 0.355828 0.070 Uiso 1 1 calc R . . . .
C20 C 0.9042(5) 0.2751(6) 0.3084(3) 0.0453(19) Uani 1 1 d . . . . .
C21 C 0.8233(6) -0.0207(8) 0.2297(5) 0.077(3) Uani 1 1 d D . . . .
H21A H 0.802915 0.050811 0.235039 0.115 Uiso 1 1 calc GR . . . .
H21B H 0.795837 -0.073897 0.247225 0.115 Uiso 1 1 calc GR . . . .
H21C H 0.809455 -0.035778 0.189136 0.115 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.63394(17) 0.27095(17) 0.14946(10) 0.0640(7) Uani 1 1 d D U . . .
Cu1 Cu 0.88505(7) 0.28386(7) 0.18579(4) 0.0479(4) Uani 1 1 d . . . . .
N1 N 0.8614(5) 0.3437(5) 0.1088(3) 0.0560(19) Uani 1 1 d . . . . .
N2 N 0.8791(5) 0.4336(5) 0.2105(3) 0.0510(17) Uani 1 1 d . . . . .
O1 O 0.9152(4) 0.1397(4) 0.1666(2) 0.0462(13) Uani 1 1 d . . . . .
O2 O 0.9134(4) 0.2237(4) 0.2623(2) 0.0522(15) Uani 1 1 d . . . . .
O3 O 0.9160(4) -0.0258(4) 0.2565(3) 0.0630(17) Uani 1 1 d D . . . .
H3A H 0.9270(18) -0.077(5) 0.281(3) 0.095 Uiso 1 1 d DR . . . .
O4 O 0.5814(6) 0.2648(7) 0.1875(4) 0.108(3) Uani 1 1 d D U . . .
O6A O 0.5762(13) 0.2213(17) 0.0980(7) 0.080(4) Uani 0.54(3) 1 d D U . B 1
O7 O 0.6409(5) 0.3846(4) 0.1374(3) 0.086(2) Uani 1 1 d D U . . .
O5A O 0.7145(9) 0.2127(17) 0.1686(11) 0.097(4) Uani 0.54(3) 1 d D U . B 1
Zn1 Zn 1.000000 0.09767(9) 0.250000 0.0418(4) Uani 1 2 d DS T P . .
C13A C 0.841(3) 0.508(4) 0.153(2) 0.058(3) Uani 0.190(11) 1 d D U . A 2
H13A H 0.779562 0.492697 0.134148 0.070 Uiso 0.190(11) 1 calc R . . A 2
C8A C 0.896(4) 0.470(3) 0.1145(17) 0.058(3) Uani 0.190(11) 1 d D U . A 2
H8A H 0.958701 0.478733 0.131624 0.070 Uiso 0.190(11) 1 calc R . . A 2
C9A C 0.855(5) 0.535(3) 0.058(2) 0.060(3) Uani 0.190(11) 1 d D U . A 2
H9AA H 0.880076 0.511718 0.028781 0.072 Uiso 0.190(11) 1 calc R . . A 2
H9AB H 0.792815 0.521437 0.043944 0.072 Uiso 0.190(11) 1 calc R . . A 2
C10A C 0.872(4) 0.657(3) 0.071(2) 0.062(3) Uani 0.190(11) 1 d D U . A 2
H10C H 0.856984 0.699413 0.035457 0.074 Uiso 0.190(11) 1 calc R . . A 2
H10D H 0.932900 0.670263 0.092312 0.074 Uiso 0.190(11) 1 calc R . . A 2
C11A C 0.813(3) 0.688(4) 0.108(2) 0.062(3) Uani 0.190(11) 1 d D U . A 2
H11C H 0.811426 0.765933 0.112713 0.075 Uiso 0.190(11) 1 calc R . . A 2
H11D H 0.754696 0.660771 0.090038 0.075 Uiso 0.190(11) 1 calc R . . A 2
C12A C 0.857(6) 0.630(4) 0.166(2) 0.061(2) Uani 0.190(11) 1 d D U . A 2
H12C H 0.918210 0.646829 0.180440 0.073 Uiso 0.190(11) 1 calc R . . A 2
H12D H 0.829932 0.653409 0.194958 0.073 Uiso 0.190(11) 1 calc R . . A 2
O5B O 0.7160(11) 0.241(2) 0.1903(10) 0.097(4) Uani 0.46(3) 1 d D U . B 2
O6B O 0.6115(19) 0.2029(19) 0.0988(8) 0.080(4) Uani 0.46(3) 1 d D U . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.403(10) . ?
C1 C6 1.415(10) . ?
C1 O1 1.362(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.401(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(11) . ?
C6 C7 1.473(11) . ?
C7 H7 0.9300 . ?
C7 N1 1.280(10) . ?
C8 H8 0.9800 . ?
C8 C9 1.543(9) . ?
C8 C13 1.543(8) . ?
C8 N1 1.506(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.542(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.545(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.544(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.541(9) . ?
C13 H13 0.9800 . ?
C13 N2 1.491(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.441(10) . ?
C14 N2 1.295(10) . ?
C15 C16 1.402(11) . ?
C15 C20 1.432(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.407(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.412(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.419(11) . ?
C20 O2 1.334(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 O3 1.439(11) . ?
Cl1 O4 1.440(6) . ?
Cl1 O6A 1.444(8) . ?
Cl1 O7 1.435(6) . ?
Cl1 O5A 1.432(8) . ?
Cl1 O5B 1.439(8) . ?
Cl1 O6B 1.438(8) . ?
Cu1 N1 1.935(7) . ?
Cu1 N2 1.942(7) . ?
Cu1 O1 1.928(5) . ?
Cu1 O2 1.920(6) . ?
Cu1 Zn1 3.050(3) . ?
N1 C8A 1.63(5) . ?
N2 C13A 1.62(5) . ?
O1 Zn1 2.129(5) . ?
O2 Zn1 2.169(5) . ?
O3 H3A 0.849(10) . ?
O3 Zn1 2.073(6) . ?
C13A H13A 0.9800 . ?
C13A C8A 1.543(10) . ?
C13A C12A 1.543(10) . ?
C8A H8A 0.9800 . ?
C8A C9A 1.543(10) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.542(10) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11A 1.543(10) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.543(10) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?

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
C2 C1 C6 118.9(7) . . ?
O1 C1 C2 118.9(6) . . ?
O1 C1 C6 122.2(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(8) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(7) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 125.0(7) . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 C7 115.7(7) . . ?
C6 C7 H7 117.0 . . ?
N1 C7 C6 126.0(7) . . ?
N1 C7 H7 117.0 . . ?
C9 C8 H8 107.6 . . ?
C9 C8 C13 111.7(10) . . ?
C13 C8 H8 107.6 . . ?
N1 C8 H8 107.6 . . ?
N1 C8 C9 115.3(8) . . ?
N1 C8 C13 106.8(7) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 C8 108.8(10) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C9 C10 C11 115.1(10) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.2(11) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.5(11) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C8 C13 H13 107.3 . . ?
C12 C13 C8 110.9(11) . . ?
C12 C13 H13 107.3 . . ?
N2 C13 C8 106.7(8) . . ?
N2 C13 C12 116.8(9) . . ?
N2 C13 H13 107.3 . . ?
C15 C14 H14 117.5 . . ?
N2 C14 H14 117.5 . . ?
N2 C14 C15 125.0(7) . . ?
C16 C15 C14 116.4(7) . . ?
C16 C15 C20 118.9(7) . . ?
C20 C15 C14 124.7(7) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(8) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(8) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(8) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 118.7(7) . . ?
O2 C20 C15 123.0(7) . . ?
O2 C20 C19 118.3(6) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
O4 Cl1 O6A 100.5(11) . . ?
O7 Cl1 O4 106.4(5) . . ?
O7 Cl1 O6A 107.6(10) . . ?
O7 Cl1 O5B 106.1(12) . . ?
O7 Cl1 O6B 113.7(12) . . ?
O5A Cl1 O4 115.2(11) . . ?
O5A Cl1 O6A 110.5(9) . . ?
O5A Cl1 O7 115.4(11) . . ?
O5B Cl1 O4 98.5(13) . . ?
O6B Cl1 O4 118.5(13) . . ?
O6B Cl1 O5B 112.0(11) . . ?
N1 Cu1 N2 85.8(3) . . ?
N1 Cu1 Zn1 133.2(2) . . ?
N2 Cu1 Zn1 129.0(2) . . ?
O1 Cu1 N1 95.8(2) . . ?
O1 Cu1 N2 168.8(3) . . ?
O1 Cu1 Zn1 43.82(15) . . ?
O2 Cu1 N1 177.7(3) . . ?
O2 Cu1 N2 94.8(2) . . ?
O2 Cu1 O1 83.2(2) . . ?
O2 Cu1 Zn1 45.00(16) . . ?
C7 N1 C8 123.6(7) . . ?
C7 N1 Cu1 124.5(5) . . ?
C7 N1 C8A 118.6(14) . . ?
C8 N1 Cu1 111.5(5) . . ?
C8A N1 Cu1 108.5(14) . . ?
C13 N2 Cu1 111.9(5) . . ?
C14 N2 C13 122.3(7) . . ?
C14 N2 Cu1 125.2(5) . . ?
C14 N2 C13A 125.2(16) . . ?
C13A N2 Cu1 107.7(16) . . ?
C1 O1 Cu1 125.8(4) . . ?
C1 O1 Zn1 133.3(5) . . ?
Cu1 O1 Zn1 97.3(2) . . ?
C20 O2 Cu1 125.3(4) . . ?
C20 O2 Zn1 134.3(5) . . ?
Cu1 O2 Zn1 96.2(2) . . ?
C21 O3 H3A 108.1(18) . . ?
C21 O3 Zn1 123.4(5) . . ?
Zn1 O3 H3A 126.4(19) . . ?
Cu1 Zn1 Cu1 83.14(10) 2_755 . ?
O1 Zn1 Cu1 38.84(13) 2_755 2_755 ?
O1 Zn1 Cu1 114.64(15) . 2_755 ?
O1 Zn1 Cu1 114.64(15) 2_755 . ?
O1 Zn1 Cu1 38.84(13) . . ?
O1 Zn1 O1 152.0(3) . 2_755 ?
O1 Zn1 O2 72.9(2) . . ?
O1 Zn1 O2 87.1(2) . 2_755 ?
O1 Zn1 O2 87.1(2) 2_755 . ?
O1 Zn1 O2 72.9(2) 2_755 2_755 ?
O2 Zn1 Cu1 38.75(15) . . ?
O2 Zn1 Cu1 73.43(18) 2_755 . ?
O2 Zn1 Cu1 73.43(18) . 2_755 ?
O2 Zn1 Cu1 38.75(15) 2_755 2_755 ?
O2 Zn1 O2 89.2(3) . 2_755 ?
O3 Zn1 Cu1 144.85(19) 2_755 . ?
O3 Zn1 Cu1 105.92(17) 2_755 2_755 ?
O3 Zn1 Cu1 144.85(19) . 2_755 ?
O3 Zn1 Cu1 105.92(17) . . ?
O3 Zn1 O1 90.3(2) . . ?
O3 Zn1 O1 110.4(2) 2_755 . ?
O3 Zn1 O1 90.3(2) 2_755 2_755 ?
O3 Zn1 O1 110.4(2) . 2_755 ?
O3 Zn1 O2 176.4(2) 2_755 . ?
O3 Zn1 O2 92.3(2) 2_755 2_755 ?
O3 Zn1 O2 176.4(2) . 2_755 ?
O3 Zn1 O2 92.3(2) . . ?
O3 Zn1 O3 86.3(3) 2_755 . ?
N2 C13A H13A 110.7 . . ?
C8A C13A N2 103(3) . . ?
C8A C13A H13A 110.7 . . ?
C12A C13A N2 112(3) . . ?
C12A C13A H13A 110.7 . . ?
C12A C13A C8A 110(5) . . ?
N1 C8A H8A 115.0 . . ?
C13A C8A N1 95(3) . . ?
C13A C8A H8A 115.0 . . ?
C9A C8A N1 112(3) . . ?
C9A C8A C13A 102(5) . . ?
C9A C8A H8A 115.0 . . ?
C8A C9A H9AA 109.9 . . ?
C8A C9A H9AB 109.9 . . ?
H9AA C9A H9AB 108.3 . . ?
C10A C9A C8A 109(3) . . ?
C10A C9A H9AA 109.9 . . ?
C10A C9A H9AB 109.9 . . ?
C9A C10A H10C 110.9 . . ?
C9A C10A H10D 110.9 . . ?
C9A C10A C11A 104(5) . . ?
H10C C10A H10D 109.0 . . ?
C11A C10A H10C 110.9 . . ?
C11A C10A H10D 110.9 . . ?
C10A C11A H11C 111.0 . . ?
C10A C11A H11D 111.0 . . ?
H11C C11A H11D 109.0 . . ?
C12A C11A C10A 104(5) . . ?
C12A C11A H11C 111.0 . . ?
C12A C11A H11D 111.0 . . ?
C13A C12A C11A 105(4) . . ?
C13A C12A H12C 110.8 . . ?
C13A C12A H12D 110.8 . . ?
C11A C12A H12C 110.8 . . ?
C11A C12A H12D 110.8 . . ?
H12C C12A H12D 108.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1584531'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 Cu2 N4 Ni O6, 2(Cl O4)'
_chemical_formula_sum            'C40 H44 Cl2 Cu2 N4 Ni O14'
_chemical_formula_weight         1061.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9788(6)
_cell_length_b                   23.9304(13)
_cell_length_c                   18.3403(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.497(2)
_cell_angle_gamma                90
_cell_volume                     4816.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7323
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.428
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0909 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.8348. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.674
_diffrn_reflns_theta_min         1.399
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6017
_reflns_number_total             9103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9103
_refine_ls_number_restraints     608
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+2.5858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          
;
Occupancies of disordered atoms were determined by setting the sum equal to
1, restraints and constraints were applied to maintain sensible thermal
and geometric parameters.
Squeeze was used to remove contribution of disordered solvent that could not
be sensibly modelled from the lattice.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C13A-C12A \\sim C13B-C12B \\sim C11A-C12A \\sim C11B-C12B \\sim C11A-C10A
\\sim C10B-C11B \\sim C10B-
 C9B \\sim C10A-C9A \\sim C8B-C9B \\sim C8A-C9A \\sim C13B-C8B \\sim C8A-C13A
 with sigma of 0.01
 Cl1A-O8B \\sim Cl1-O8A \\sim Cl1-O9A \\sim Cl1A-O7B \\sim Cl1-O7A \\sim
Cl1-O10A \\sim Cl1A-O9B ~
 Cl1A-O10B
 with sigma of 0.01
 Cl2-O13 \\sim Cl2A-O13A \\sim Cl2-O14 \\sim Cl2A-O14A \\sim Cl2-O11 \\sim
Cl2A-O11A \\sim Cl2-O12 ~
 Cl2A-O12A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C9A \\sim C12A \\sim C8B \\sim C13A \\sim C10A \\sim C11A \\sim C13B \\sim C8A
\\sim C9B \\sim C10B \\sim C11B \\sim C12B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl1 \\sim O7A \\sim O8A \\sim O9A \\sim O10A \\sim O10B \\sim Cl1A \\sim O9B
\\sim O7B \\sim O8B: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Cl2 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O13A \\sim Cl2A \\sim O14A
\\sim O11A \\sim O12A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C9A) = Uanis(C9B)
4. Others
 Sof(C8B)=Sof(H8B)=Sof(C13B)=Sof(H13B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=
 Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12C)=
 Sof(H12D)=1-FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=
 Sof(H13A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C8A)=
 Sof(H8A)=FVAR(1)
 Sof(O10B)=Sof(Cl1A)=Sof(O9B)=Sof(O7B)=Sof(O8B)=1-FVAR(2)
 Sof(Cl1)=Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=FVAR(2)
 Sof(O13A)=Sof(Cl2A)=Sof(O14A)=Sof(O11A)=Sof(O12A)=1-FVAR(3)
 Sof(Cl2)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=FVAR(3)
 Fixed Uiso: H2(0.083) H3(0.1) H4(0.109) H5(0.086) H16(0.084) H17(0.096)
 H18(0.093) H19(0.076) H22(0.089) H23(0.114) H24(0.132) H25(0.111) H27(0.088)
 H28(0.094) H29A(0.115) H29B(0.115) H30A(0.142) H30B(0.142) H31A(0.145)
 H31B(0.145) H32A(0.103) H32B(0.103) H33(0.092) H34(0.079) H36(0.088)
 H37(0.094) H38(0.089) H39(0.075)
 Fixed X: H2(1.28535) H3(1.370589) H4(1.30065) H5(1.15242) H16(0.803741)
 H17(0.876449) H18(1.034699) H19(1.111231) H22(0.95377) H23(0.827921)
 H24(0.63062) H25(0.55969) H27(0.58299) H28(0.698421) H29A(0.475019)
 H29B(0.50466) H30A(0.51573) H30B(0.395) H31A(0.477249) H31B(0.50789)
 H32A(0.67529) H32B(0.7068) H33(0.64636) H34(0.859509) H36(1.03821)
 H37(1.24002) H38(1.346419) H39(1.25351)
 Fixed Y: H2(0.802449) H3(0.716649) H4(0.660801) H5(0.69244) H16(1.08432)
 H17(1.150081) H18(1.127141) H19(1.03811) H22(0.784439) H23(0.720341)
 H24(0.74393) H25(0.83151) H27(0.92282) H28(1.0372) H29A(0.99739) H29B(1.00771)
 H30A(1.103061) H30B(1.08428) H31A(1.09244) H31B(1.14752) H32A(1.113041)
 H32B(1.121351) H33(1.01846) H34(1.08684) H36(1.112081) H37(1.101561)
 H38(1.027861) H39(0.96292)
 Fixed Z: H2(0.76235) H3(0.743) H4(0.64845) H5(0.56977) H16(0.59912)
 H17(0.68008) H18(0.758901) H19(0.763801) H22(0.75529) H23(0.699361)
 H24(0.66483) H25(0.687) H27(0.72327) H28(0.747769) H29A(0.7986) H29B(0.71631)
 H30A(0.73314) H30B(0.76965) H31A(0.881361) H31B(0.839669) H32A(0.91022)
 H32B(0.82789) H33(0.89269) H34(0.9302) H36(0.99227) H37(1.02446) H38(0.977089)
 H39(0.90379)
5.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
5.b Ternary CH refined with riding coordinates:
 C8B(H8B), C13A(H13A), C13B(H13B), C8A(H8A)
5.c Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C12A(H12A,H12B), C10A(H10A,H10B), C11A(H11A,H11B), C9B(H9BA,
 H9BB), C10B(H10C,H10D), C11B(H11C,H11D), C12B(H12C,H12D)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1653(4) 0.80146(17) 0.6775(2) 0.0539(10) Uani 1 1 d . . . . .
C2 C 1.2582(4) 0.78103(18) 0.7232(2) 0.0676(12) Uani 1 1 d . . . . .
H2 H 1.285351 0.802449 0.762350 0.083 Uiso 1 1 d . . . . .
C3 C 1.3085(5) 0.7292(2) 0.7121(3) 0.0832(15) Uani 1 1 d . . . . .
H3 H 1.370590 0.716649 0.743000 0.100 Uiso 1 1 d . . . . .
C4 C 1.2671(6) 0.6960(2) 0.6551(3) 0.0896(16) Uani 1 1 d . . . . .
H4 H 1.300650 0.660801 0.648450 0.109 Uiso 1 1 d . . . . .
C5 C 1.1788(5) 0.71487(19) 0.6084(3) 0.0714(13) Uani 1 1 d . . . . .
H5 H 1.152420 0.692440 0.569770 0.086 Uiso 1 1 d . . . . .
C6 C 1.1251(4) 0.76785(17) 0.6175(2) 0.0562(10) Uani 1 1 d . . . . .
C7 C 1.0329(4) 0.7843(2) 0.5640(2) 0.0631(12) Uani 1 1 d . . . . .
H7 H 1.008190 0.757484 0.529933 0.076 Uiso 1 1 calc R . . . .
C14 C 0.8561(4) 0.9815(2) 0.5806(2) 0.0718(13) Uani 1 1 d . . . . .
H14 H 0.791332 0.994619 0.551709 0.086 Uiso 1 1 calc R . . . .
C15 C 0.9094(4) 1.01989(17) 0.6329(2) 0.0548(10) Uani 1 1 d . . . . .
C16 C 0.8650(4) 1.0744(2) 0.6326(3) 0.0693(12) Uani 1 1 d . . . . .
H16 H 0.803741 1.084320 0.599120 0.084 Uiso 1 1 d . . . . .
C17 C 0.9089(5) 1.11434(19) 0.6801(3) 0.0795(15) Uani 1 1 d . . . . .
H17 H 0.876449 1.150082 0.680080 0.096 Uiso 1 1 d . . . . .
C18 C 1.0017(5) 1.10001(19) 0.7280(3) 0.0764(14) Uani 1 1 d . . . . .
H18 H 1.034698 1.127140 0.758901 0.093 Uiso 1 1 d . . . . .
C19 C 1.0485(4) 1.04659(18) 0.7305(2) 0.0629(12) Uani 1 1 d . . . . .
H19 H 1.111231 1.038109 0.763801 0.076 Uiso 1 1 d . . . . .
C20 C 1.0028(4) 1.00493(16) 0.6841(2) 0.0507(10) Uani 1 1 d . . . . .
C21 C 0.8340(4) 0.84882(17) 0.7552(2) 0.0587(11) Uani 1 1 d . . . . .
C22 C 0.8750(4) 0.79451(19) 0.7417(3) 0.0716(13) Uani 1 1 d . . . . .
H22 H 0.953770 0.784439 0.755290 0.089 Uiso 1 1 d . . . . .
C23 C 0.7997(5) 0.7562(2) 0.7081(3) 0.0948(17) Uani 1 1 d . . . . .
H23 H 0.827921 0.720341 0.699361 0.114 Uiso 1 1 d . . . . .
C24 C 0.6813(6) 0.7698(3) 0.6871(4) 0.109(2) Uani 1 1 d . . . . .
H24 H 0.630620 0.743930 0.664830 0.132 Uiso 1 1 d . . . . .
C25 C 0.6395(5) 0.8223(3) 0.7000(3) 0.0937(17) Uani 1 1 d . . . . .
H25 H 0.559690 0.831510 0.687000 0.111 Uiso 1 1 d . . . . .
C26 C 0.7141(4) 0.86355(19) 0.7335(3) 0.0678(12) Uani 1 1 d . . . . .
C27 C 0.6601(4) 0.9173(2) 0.7438(3) 0.0724(13) Uani 1 1 d . . . . .
H27 H 0.582990 0.922820 0.723270 0.088 Uiso 1 1 d . . . . .
C28 C 0.6564(4) 1.0146(2) 0.7839(3) 0.0761(13) Uani 1 1 d . . . . .
H28 H 0.698421 1.037201 0.747769 0.094 Uiso 1 1 d . . . . .
C29 C 0.5215(4) 1.0203(2) 0.7654(3) 0.0935(17) Uani 1 1 d . . . . .
H29A H 0.475019 0.997390 0.798600 0.115 Uiso 1 1 d . . . . .
H29B H 0.504660 1.007710 0.716310 0.115 Uiso 1 1 d . . . . .
C30 C 0.4833(6) 1.0819(3) 0.7733(4) 0.118(2) Uani 1 1 d . . . . .
H30A H 0.515730 1.103062 0.733140 0.142 Uiso 1 1 d . . . . .
H30B H 0.395000 1.084280 0.769650 0.142 Uiso 1 1 d . . . . .
C31 C 0.5246(6) 1.1077(3) 0.8429(5) 0.120(2) Uani 1 1 d . . . . .
H31A H 0.477249 1.092440 0.881361 0.145 Uiso 1 1 d . . . . .
H31B H 0.507890 1.147520 0.839669 0.145 Uiso 1 1 d . . . . .
C32 C 0.6581(5) 1.0998(2) 0.8611(3) 0.0841(15) Uani 1 1 d . . . . .
H32A H 0.675290 1.113041 0.910220 0.103 Uiso 1 1 d . . . . .
H32B H 0.706800 1.121351 0.827890 0.103 Uiso 1 1 d . . . . .
C33 C 0.6924(4) 1.0384(2) 0.8558(3) 0.0757(13) Uani 1 1 d . . . . .
H33 H 0.646360 1.018459 0.892690 0.092 Uiso 1 1 d . . . . .
C34 C 0.8931(4) 1.05514(18) 0.9097(2) 0.0652(12) Uani 1 1 d . . . . .
H34 H 0.859509 1.086840 0.930200 0.079 Uiso 1 1 d . . . . .
C35 C 1.0200(4) 1.04416(17) 0.9265(2) 0.0593(11) Uani 1 1 d . . . . .
C36 C 1.0809(5) 1.08201(18) 0.9742(2) 0.0719(13) Uani 1 1 d . . . . .
H36 H 1.038210 1.112080 0.992270 0.088 Uiso 1 1 d . . . . .
C37 C 1.2014(5) 1.0763(2) 0.9932(3) 0.0778(15) Uani 1 1 d . . . . .
H37 H 1.240021 1.101561 1.024460 0.094 Uiso 1 1 d . . . . .
C38 C 1.2644(5) 1.0318(2) 0.9655(2) 0.0734(14) Uani 1 1 d . . . . .
H38 H 1.346420 1.027861 0.977089 0.089 Uiso 1 1 d . . . . .
C39 C 1.2088(4) 0.99289(19) 0.9205(2) 0.0615(11) Uani 1 1 d . . . . .
H39 H 1.253510 0.962920 0.903790 0.075 Uiso 1 1 d . . . . .
C40 C 1.0862(4) 0.99781(17) 0.9002(2) 0.0528(10) Uani 1 1 d . . . . .
Cl1 Cl 1.3333(11) 0.9213(4) 0.5772(6) 0.090(2) Uani 0.508(10) 1 d D U P A 1
Cl2 Cl 0.4624(4) 0.86638(14) 0.92015(17) 0.0884(7) Uani 0.857(6) 1 d D U P B 1
Cu1 Cu 1.01736(5) 0.89339(2) 0.62326(3) 0.05439(16) Uani 1 1 d . . . . .
Cu2 Cu 0.86739(4) 0.95619(2) 0.82556(3) 0.05397(16) Uani 1 1 d . . . . .
N1 N 0.9824(3) 0.83214(15) 0.55918(18) 0.0601(9) Uani 1 1 d . . . . .
N2 N 0.8894(4) 0.93156(16) 0.5705(2) 0.0715(11) Uani 1 1 d . . . . .
N3 N 0.7095(3) 0.95788(14) 0.7793(2) 0.0624(9) Uani 1 1 d . . . . .
N4 N 0.8228(3) 1.02533(14) 0.8690(2) 0.0606(9) Uani 1 1 d . . . . .
Ni1 Ni 1.09554(4) 0.90223(2) 0.78011(3) 0.04642(15) Uani 1 1 d . . . . .
O1 O 1.1160(2) 0.85147(11) 0.69056(14) 0.0527(7) Uani 1 1 d . . . . .
O2 O 1.0461(2) 0.95306(11) 0.69060(14) 0.0578(7) Uani 1 1 d . . . . .
O3 O 0.9102(2) 0.88486(11) 0.78849(16) 0.0589(7) Uani 1 1 d . . . . .
O4 O 1.0345(2) 0.95944(11) 0.85611(14) 0.0542(7) Uani 1 1 d . . . . .
O5 O 1.2678(2) 0.93095(12) 0.77085(15) 0.0606(7) Uani 1 1 d . . . . .
H5A H 1.288629 0.932244 0.725111 0.091 Uiso 1 1 d GR . . . .
H5B H 1.320649 0.907493 0.790280 0.091 Uiso 1 1 d GR . . . .
O6 O 1.1361(3) 0.84593(12) 0.86042(16) 0.0669(8) Uani 1 1 d . . . . .
H6A H 1.201031 0.856299 0.885227 0.100 Uiso 1 1 d GR . . . .
H6B H 1.157542 0.813959 0.841857 0.100 Uiso 1 1 d GR . . . .
O7A O 1.4111(16) 0.9305(8) 0.5191(10) 0.143(5) Uani 0.508(10) 1 d D U P A 1
O8A O 1.2111(11) 0.9262(5) 0.5521(8) 0.096(3) Uani 0.508(10) 1 d D U P A 1
O9A O 1.3154(12) 0.9663(4) 0.6257(6) 0.115(3) Uani 0.508(10) 1 d D U P A 1
O11 O 0.3501(7) 0.8477(3) 0.9509(5) 0.133(3) Uani 0.857(6) 1 d D U P B 1
O12 O 0.5596(5) 0.8301(3) 0.9368(4) 0.144(2) Uani 0.857(6) 1 d D U P B 1
O13 O 0.4402(5) 0.8650(3) 0.8436(2) 0.1124(19) Uani 0.857(6) 1 d D U P B 1
O14 O 0.4875(5) 0.9224(2) 0.9402(4) 0.135(2) Uani 0.857(6) 1 d D U P B 1
O10A O 1.3878(9) 0.8866(5) 0.6303(7) 0.132(4) Uani 0.508(10) 1 d D U P A 1
C9A C 0.8360(12) 0.8059(5) 0.4521(7) 0.0728(16) Uani 0.666(6) 1 d D U P C 1
H9AA H 0.791299 0.782120 0.484878 0.087 Uiso 0.666(6) 1 calc R . P C 1
H9AB H 0.896453 0.783083 0.428456 0.087 Uiso 0.666(6) 1 calc R . P C 1
C12A C 0.7239(7) 0.9174(4) 0.4708(4) 0.073(2) Uani 0.666(6) 1 d D U P C 1
H12A H 0.770657 0.940803 0.438637 0.088 Uiso 0.666(6) 1 calc R . P C 1
H12B H 0.663652 0.940584 0.493870 0.088 Uiso 0.666(6) 1 calc R . P C 1
C8B C 0.8697(16) 0.8366(5) 0.5224(8) 0.063(2) Uani 0.334(6) 1 d D U P C 2
H8B H 0.805310 0.833078 0.558151 0.075 Uiso 0.334(6) 1 calc R . P C 2
C13A C 0.8078(6) 0.8917(3) 0.5284(3) 0.0575(16) Uani 0.666(6) 1 d D U P C 1
H13A H 0.758441 0.870935 0.562897 0.069 Uiso 0.666(6) 1 calc R . P C 1
C10A C 0.7488(8) 0.8305(4) 0.3948(4) 0.083(2) Uani 0.666(6) 1 d D U P C 1
H10A H 0.795439 0.849254 0.357888 0.100 Uiso 0.666(6) 1 calc R . P C 1
H10B H 0.703354 0.800485 0.371307 0.100 Uiso 0.666(6) 1 calc R . P C 1
C11A C 0.6603(8) 0.8716(3) 0.4267(5) 0.084(2) Uani 0.666(6) 1 d D U P C 1
H11A H 0.604981 0.851672 0.457794 0.101 Uiso 0.666(6) 1 calc R . P C 1
H11B H 0.612383 0.888527 0.387372 0.101 Uiso 0.666(6) 1 calc R . P C 1
C13B C 0.8732(14) 0.8968(5) 0.4965(8) 0.064(2) Uani 0.334(6) 1 d D U P C 2
H13B H 0.944654 0.902405 0.466404 0.076 Uiso 0.334(6) 1 calc R . P C 2
C8A C 0.8992(6) 0.8520(3) 0.4954(4) 0.0610(18) Uani 0.666(6) 1 d D U P C 1
H8A H 0.949147 0.873440 0.461819 0.073 Uiso 0.666(6) 1 calc R . P C 1
C9B C 0.842(2) 0.7966(10) 0.4601(14) 0.0728(16) Uani 0.334(6) 1 d D U P C 2
H9BA H 0.834204 0.758975 0.479030 0.087 Uiso 0.334(6) 1 calc R . P C 2
H9BB H 0.908572 0.796976 0.426441 0.087 Uiso 0.334(6) 1 calc R . P C 2
C10B C 0.7244(17) 0.8130(6) 0.4198(10) 0.082(3) Uani 0.334(6) 1 d D U P C 2
H10C H 0.711217 0.788402 0.378256 0.099 Uiso 0.334(6) 1 calc R . P C 2
H10D H 0.656372 0.808579 0.451945 0.099 Uiso 0.334(6) 1 calc R . P C 2
C11B C 0.7300(18) 0.8731(6) 0.3936(8) 0.080(3) Uani 0.334(6) 1 d D U P C 2
H11C H 0.791481 0.876017 0.356792 0.096 Uiso 0.334(6) 1 calc R . P C 2
H11D H 0.652155 0.882891 0.370875 0.096 Uiso 0.334(6) 1 calc R . P C 2
C12B C 0.7593(14) 0.9146(8) 0.4541(9) 0.072(3) Uani 0.334(6) 1 d D U P C 2
H12C H 0.691369 0.916788 0.486734 0.086 Uiso 0.334(6) 1 calc R . P C 2
H12D H 0.771579 0.951351 0.433241 0.086 Uiso 0.334(6) 1 calc R . P C 2
O10B O 1.3675(11) 0.8603(4) 0.5734(8) 0.142(4) Uani 0.492(10) 1 d D U P A 2
Cl1A Cl 1.3413(11) 0.9173(4) 0.5649(6) 0.087(2) Uani 0.492(10) 1 d D U P A 2
O9B O 1.3711(12) 0.9430(7) 0.6310(7) 0.125(4) Uani 0.492(10) 1 d D U P A 2
O7B O 1.3886(14) 0.9483(6) 0.5068(8) 0.101(3) Uani 0.492(10) 1 d D U P A 2
O8B O 1.2236(14) 0.8969(6) 0.5495(9) 0.117(4) Uani 0.492(10) 1 d D U P A 2
O13A O 0.465(3) 0.8998(13) 0.8625(19) 0.104(5) Uani 0.143(6) 1 d D U P B 2
Cl2A Cl 0.452(3) 0.8566(11) 0.9145(12) 0.109(3) Uani 0.143(6) 1 d D U P B 2
O14A O 0.504(3) 0.8848(15) 0.9763(16) 0.113(3) Uani 0.143(6) 1 d D U P B 2
O11A O 0.337(4) 0.868(2) 0.946(3) 0.105(6) Uani 0.143(6) 1 d D U P B 2
O12A O 0.503(3) 0.8389(16) 0.9823(15) 0.107(3) Uani 0.143(6) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(6) . ?
C1 C6 1.423(5) . ?
C1 O1 1.338(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.380(7) . ?
C4 C5 1.356(7) . ?
C5 C6 1.410(6) . ?
C6 C7 1.447(6) . ?
C7 N1 1.275(5) . ?
C14 C15 1.441(6) . ?
C14 N2 1.265(6) . ?
C15 C16 1.393(6) . ?
C15 C20 1.419(5) . ?
C16 C17 1.372(7) . ?
C17 C18 1.371(7) . ?
C18 C19 1.378(6) . ?
C19 C20 1.395(5) . ?
C20 O2 1.333(4) . ?
C21 C22 1.400(6) . ?
C21 C26 1.410(6) . ?
C21 O3 1.338(4) . ?
C22 C23 1.370(6) . ?
C23 C24 1.385(8) . ?
C24 C25 1.359(8) . ?
C25 C26 1.414(6) . ?
C26 C27 1.431(6) . ?
C27 N3 1.281(5) . ?
C28 C29 1.517(6) . ?
C28 C33 1.480(7) . ?
C28 N3 1.480(6) . ?
C29 C30 1.541(8) . ?
C30 C31 1.478(9) . ?
C31 C32 1.508(8) . ?
C32 C33 1.520(6) . ?
C33 N4 1.480(6) . ?
C34 C35 1.444(6) . ?
C34 N4 1.277(5) . ?
C35 C36 1.415(6) . ?
C35 C40 1.418(6) . ?
C36 C37 1.367(7) . ?
C37 C38 1.374(7) . ?
C38 C39 1.376(6) . ?
C39 C40 1.393(6) . ?
C40 O4 1.340(4) . ?
Cl1 O7A 1.402(7) . ?
Cl1 O8A 1.412(7) . ?
Cl1 O9A 1.413(7) . ?
Cl1 O10A 1.401(7) . ?
Cl2 O11 1.440(5) . ?
Cl2 O12 1.403(5) . ?
Cl2 O13 1.420(5) . ?
Cl2 O14 1.416(5) . ?
Cu1 N1 1.911(3) . ?
Cu1 N2 1.917(4) . ?
Cu1 Ni1 2.9878(7) . ?
Cu1 O1 1.906(2) . ?
Cu1 O2 1.909(3) . ?
Cu2 N3 1.910(3) . ?
Cu2 N4 1.906(3) . ?
Cu2 Ni1 2.9573(7) . ?
Cu2 O3 1.901(3) . ?
Cu2 O4 1.906(3) . ?
N1 C8B 1.398(16) . ?
N1 C8A 1.541(8) . ?
N2 C13A 1.507(7) . ?
N2 C13B 1.598(15) . ?
Ni1 O1 2.060(3) . ?
Ni1 O2 2.103(3) . ?
Ni1 O3 2.087(3) . ?
Ni1 O4 2.077(3) . ?
Ni1 O5 2.024(3) . ?
Ni1 O6 2.037(3) . ?
C9A C10A 1.522(6) . ?
C9A C8A 1.516(6) . ?
C12A C13A 1.513(6) . ?
C12A C11A 1.520(6) . ?
C8B C13B 1.518(7) . ?
C8B C9B 1.516(8) . ?
C13A C8A 1.520(6) . ?
C10A C11A 1.509(7) . ?
C13B C12B 1.517(7) . ?
C9B C10B 1.520(8) . ?
C10B C11B 1.518(8) . ?
C11B C12B 1.517(8) . ?
O10B Cl1A 1.402(7) . ?
Cl1A O9B 1.391(7) . ?
Cl1A O7B 1.408(7) . ?
Cl1A O8B 1.404(7) . ?
O13A Cl2A 1.417(8) . ?
Cl2A O14A 1.423(8) . ?
Cl2A O11A 1.425(8) . ?
Cl2A O12A 1.414(8) . ?
O14A O12A 1.10(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.3(4) . . ?
O1 C1 C2 120.0(4) . . ?
O1 C1 C6 121.7(4) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C3 C4 120.4(5) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C6 121.3(4) . . ?
C1 C6 C7 124.6(4) . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 C7 116.8(4) . . ?
N1 C7 C6 125.9(4) . . ?
N2 C14 C15 125.9(4) . . ?
C16 C15 C14 117.3(4) . . ?
C16 C15 C20 119.1(4) . . ?
C20 C15 C14 123.6(4) . . ?
C17 C16 C15 122.1(4) . . ?
C18 C17 C16 118.4(4) . . ?
C17 C18 C19 121.6(4) . . ?
C18 C19 C20 121.0(4) . . ?
C19 C20 C15 117.7(4) . . ?
O2 C20 C15 122.9(3) . . ?
O2 C20 C19 119.3(4) . . ?
C22 C21 C26 118.9(4) . . ?
O3 C21 C22 118.7(4) . . ?
O3 C21 C26 122.4(4) . . ?
C23 C22 C21 120.6(5) . . ?
C22 C23 C24 121.2(5) . . ?
C25 C24 C23 119.2(5) . . ?
C24 C25 C26 121.7(5) . . ?
C21 C26 C25 118.3(4) . . ?
C21 C26 C27 125.0(4) . . ?
C25 C26 C27 116.6(4) . . ?
N3 C27 C26 125.3(4) . . ?
C33 C28 C29 113.6(4) . . ?
C33 C28 N3 108.0(4) . . ?
N3 C28 C29 116.9(4) . . ?
C28 C29 C30 109.3(5) . . ?
C31 C30 C29 113.8(5) . . ?
C30 C31 C32 114.4(5) . . ?
C31 C32 C33 110.3(5) . . ?
C28 C33 C32 111.7(5) . . ?
N4 C33 C28 107.4(4) . . ?
N4 C33 C32 115.7(4) . . ?
N4 C34 C35 126.0(4) . . ?
C36 C35 C34 116.9(4) . . ?
C36 C35 C40 118.3(4) . . ?
C40 C35 C34 124.8(4) . . ?
C37 C36 C35 122.2(5) . . ?
C36 C37 C38 118.5(4) . . ?
C37 C38 C39 121.8(5) . . ?
C38 C39 C40 120.9(4) . . ?
C39 C40 C35 118.4(4) . . ?
O4 C40 C35 121.9(4) . . ?
O4 C40 C39 119.7(4) . . ?
O7A Cl1 O8A 109.3(12) . . ?
O7A Cl1 O9A 117.1(12) . . ?
O8A Cl1 O9A 89.7(11) . . ?
O10A Cl1 O7A 111.4(12) . . ?
O10A Cl1 O8A 131.4(11) . . ?
O10A Cl1 O9A 94.5(9) . . ?
O12 Cl2 O11 112.1(5) . . ?
O12 Cl2 O13 108.1(5) . . ?
O12 Cl2 O14 112.9(4) . . ?
O13 Cl2 O11 104.7(6) . . ?
O14 Cl2 O11 110.8(5) . . ?
O14 Cl2 O13 107.9(4) . . ?
N1 Cu1 N2 85.53(15) . . ?
N1 Cu1 Ni1 133.97(11) . . ?
N2 Cu1 Ni1 129.85(12) . . ?
O1 Cu1 N1 95.53(13) . . ?
O1 Cu1 N2 167.02(16) . . ?
O1 Cu1 Ni1 43.09(8) . . ?
O1 Cu1 O2 83.87(11) . . ?
O2 Cu1 N1 177.02(14) . . ?
O2 Cu1 N2 94.40(13) . . ?
O2 Cu1 Ni1 44.41(8) . . ?
N3 Cu2 Ni1 130.49(11) . . ?
N4 Cu2 N3 85.84(15) . . ?
N4 Cu2 Ni1 136.53(11) . . ?
O3 Cu2 N3 95.16(13) . . ?
O3 Cu2 N4 176.07(14) . . ?
O3 Cu2 Ni1 44.61(8) . . ?
O3 Cu2 O4 84.08(11) . . ?
O4 Cu2 N3 170.07(14) . . ?
O4 Cu2 N4 95.59(13) . . ?
O4 Cu2 Ni1 44.34(8) . . ?
C7 N1 Cu1 124.5(3) . . ?
C7 N1 C8B 118.7(6) . . ?
C7 N1 C8A 125.3(4) . . ?
C8B N1 Cu1 113.5(6) . . ?
C8A N1 Cu1 109.6(3) . . ?
C14 N2 Cu1 125.9(3) . . ?
C14 N2 C13A 120.1(4) . . ?
C14 N2 C13B 126.2(5) . . ?
C13A N2 Cu1 112.1(3) . . ?
C13B N2 Cu1 104.1(5) . . ?
C27 N3 C28 124.2(4) . . ?
C27 N3 Cu2 125.2(3) . . ?
C28 N3 Cu2 110.4(3) . . ?
C33 N4 Cu2 111.9(3) . . ?
C34 N4 C33 123.0(4) . . ?
C34 N4 Cu2 124.8(3) . . ?
Cu2 Ni1 Cu1 94.483(19) . . ?
O1 Ni1 Cu1 39.21(7) . . ?
O1 Ni1 Cu2 126.38(7) . . ?
O1 Ni1 O2 75.52(10) . . ?
O1 Ni1 O3 93.92(11) . . ?
O1 Ni1 O4 165.35(10) . . ?
O2 Ni1 Cu1 39.43(7) . . ?
O2 Ni1 Cu2 76.36(8) . . ?
O3 Ni1 Cu1 78.50(8) . . ?
O3 Ni1 Cu2 39.77(7) . . ?
O3 Ni1 O2 86.58(11) . . ?
O4 Ni1 Cu1 127.09(8) . . ?
O4 Ni1 Cu2 39.87(7) . . ?
O4 Ni1 O2 93.51(11) . . ?
O4 Ni1 O3 75.49(10) . . ?
O5 Ni1 Cu1 100.89(8) . . ?
O5 Ni1 Cu2 132.50(8) . . ?
O5 Ni1 O1 90.67(11) . . ?
O5 Ni1 O2 87.76(11) . . ?
O5 Ni1 O3 171.60(12) . . ?
O5 Ni1 O4 98.69(11) . . ?
O5 Ni1 O6 95.64(12) . . ?
O6 Ni1 Cu1 134.53(9) . . ?
O6 Ni1 Cu2 104.82(9) . . ?
O6 Ni1 O1 99.22(11) . . ?
O6 Ni1 O2 173.81(11) . . ?
O6 Ni1 O3 90.58(12) . . ?
O6 Ni1 O4 91.09(12) . . ?
C1 O1 Cu1 125.5(2) . . ?
C1 O1 Ni1 136.3(2) . . ?
Cu1 O1 Ni1 97.70(11) . . ?
C20 O2 Cu1 125.9(2) . . ?
C20 O2 Ni1 133.8(2) . . ?
Cu1 O2 Ni1 96.16(11) . . ?
C21 O3 Cu2 125.8(3) . . ?
C21 O3 Ni1 133.9(3) . . ?
Cu2 O3 Ni1 95.63(11) . . ?
C40 O4 Cu2 126.5(3) . . ?
C40 O4 Ni1 135.8(3) . . ?
Cu2 O4 Ni1 95.79(10) . . ?
C8A C9A C10A 110.5(7) . . ?
C13A C12A C11A 110.0(6) . . ?
N1 C8B C13B 101.2(10) . . ?
N1 C8B C9B 118.3(13) . . ?
C9B C8B C13B 111.7(16) . . ?
N2 C13A C12A 116.4(5) . . ?
N2 C13A C8A 102.1(5) . . ?
C12A C13A C8A 111.8(6) . . ?
C11A C10A C9A 112.7(8) . . ?
C10A C11A C12A 112.6(7) . . ?
C8B C13B N2 103.4(10) . . ?
C12B C13B N2 111.2(11) . . ?
C12B C13B C8B 113.6(13) . . ?
C9A C8A N1 115.3(6) . . ?
C9A C8A C13A 111.5(8) . . ?
C13A C8A N1 106.0(5) . . ?
C8B C9B C10B 110.9(14) . . ?
C11B C10B C9B 110.9(18) . . ?
C12B C11B C10B 113.5(14) . . ?
C11B C12B C13B 110.3(12) . . ?
O10B Cl1A O7B 121.2(10) . . ?
O10B Cl1A O8B 82.4(11) . . ?
O9B Cl1A O10B 106.8(10) . . ?
O9B Cl1A O7B 110.2(12) . . ?
O9B Cl1A O8B 121.6(12) . . ?
O8B Cl1A O7B 112.8(11) . . ?
O13A Cl2A O14A 98(3) . . ?
O13A Cl2A O11A 104(3) . . ?
O14A Cl2A O11A 86(3) . . ?
O12A Cl2A O13A 140(3) . . ?
O12A Cl2A O14A 45.8(19) . . ?
O12A Cl2A O11A 92(3) . . ?
O12A O14A Cl2A 66.7(11) . . ?
O14A O12A Cl2A 67.5(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O9A 0.88 2.03 2.855(12) 157.5 . yes
O5 H5A O9B 0.88 1.99 2.845(14) 166.7 . yes
O5 H5B O13 0.88 1.91 2.779(6) 171.3 1_655 yes
O5 H5B O13A 0.88 2.05 2.81(3) 144.5 1_655 yes
O6 H6A O11 0.87 2.02 2.841(10) 157.3 1_655 yes
O6 H6A O11A 0.87 1.86 2.72(5) 171.0 1_655 yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1584532'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H48 Co Cu2 N4 O6, C3 H6 O, 2(Cl O4)'
_chemical_formula_sum            'C46 H54 Cl2 Co Cu2 N4 O15'
_chemical_formula_weight         1159.84
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.9449(9)
_cell_length_b                   13.2515(6)
_cell_length_c                   19.8004(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.976(2)
_cell_angle_gamma                90
_cell_volume                     5059.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.515
_cell_measurement_theta_min      2.235
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0943 before and 0.0487 after correction. The Ratio of minimum to maximum transmission is 0.7074. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.715
_diffrn_reflns_theta_min         1.865
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8247
_reflns_number_total             9017
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+6.3411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          
;
Refined as a two component inversion twin, BASF 0.20.
The perchlorate ions were found to be disorder, their occupancies
were refined with the sum set to equal 1.  Restraints and
constraints were applied to maintain sensible thermal parameters.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(2)
 0.20(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O5-H5A = O5-H5B
 0.82 with sigma of 0.01
 C13-C12 \\sim C11-C12 \\sim C11-C10 \\sim C9-C10 \\sim C8-C9 \\sim C13-C8
 with sigma of 0.01
 C33-C32 \\sim C31-C32 \\sim C30-C31 \\sim C30-C29 \\sim C28-C29 \\sim C28-C33
 with sigma of 0.01
 Cl1-O8A \\sim Cl1-O10A \\sim Cl1-O7 \\sim Cl1-O9A
 with sigma of 0.01
 C43-C42 \\sim C42-C41
 with sigma of 0.01
 Cl1-O10A \\sim Cl1A-O10B \\sim Cl1-O9A \\sim Cl1A-O9B \\sim Cl1-O8A \\sim
Cl1A-O8B \\sim Cl1A-O7 ~
 Cl1-O7
 with sigma of 0.01
 Cl2A-O11A \\sim Cl2-O11 \\sim Cl2-O12 \\sim Cl2A-O12A \\sim Cl2-O14 \\sim
Cl2A-O14A \\sim Cl2-O13 ~
 Cl2A-O13A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O9A \\sim O10A \\sim O10B \\sim O9B \\sim O8B \\sim O8A \\sim O7: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl2 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O12A \\sim Cl2A \\sim O11A
\\sim O14A \\sim O13A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C42) = Uanis(C43)
Uanis(C44) = Uanis(C45)
Uanis(C45) = Uanis(C46)
Uanis(O15) = Uanis(C45)
Uanis(O6) = Uanis(C42)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(O9A) = Uanis(O9B)
Uanis(O8A) = Uanis(O8B)
Uanis(O10B) = Uanis(O10A)
Uanis(O14A) = Uanis(O14)
Uanis(O13) = Uanis(O13A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(O12A) = Uanis(O12)
Uanis(O11) = Uanis(O11A)
5. Others
 Sof(O9B)=Sof(Cl1A)=Sof(O8B)=Sof(O10B)=1-FVAR(1)
 Sof(Cl1)=Sof(O8A)=Sof(O9A)=Sof(O10A)=FVAR(1)
 Sof(O12A)=Sof(Cl2A)=Sof(O11A)=Sof(O14A)=Sof(O13A)=1-FVAR(2)
 Sof(Cl2)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13), C28(H28), C33(H33)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39)
6.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3497(4) 0.4168(6) 0.2931(4) 0.0450(16) Uani 1 1 d . . . . .
C2 C 0.3599(4) 0.5198(6) 0.2902(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.375765 0.557227 0.333313 0.071 Uiso 1 1 calc R . . . .
C3 C 0.3467(5) 0.5682(8) 0.2234(6) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.354887 0.637149 0.223063 0.096 Uiso 1 1 calc R . . . .
C4 C 0.3223(6) 0.5171(8) 0.1593(5) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.314152 0.550255 0.115254 0.099 Uiso 1 1 calc R . . . .
C5 C 0.3097(5) 0.4144(7) 0.1600(4) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.293022 0.379254 0.115853 0.080 Uiso 1 1 calc R . . . .
C6 C 0.3215(4) 0.3622(6) 0.2252(4) 0.0506(17) Uani 1 1 d . . . . .
C7 C 0.3008(4) 0.2585(6) 0.2197(4) 0.0530(19) Uani 1 1 d . . . . .
H7 H 0.283502 0.230286 0.172927 0.064 Uiso 1 1 calc R . . . .
C8 C 0.2768(5) 0.0980(6) 0.2616(3) 0.062(2) Uani 1 1 d D . . . .
H8 H 0.231898 0.101421 0.266132 0.074 Uiso 1 1 calc R . . . .
C9 C 0.2631(5) 0.0460(6) 0.1893(4) 0.070(2) Uani 1 1 d D . . . .
H9A H 0.228200 0.083527 0.150073 0.084 Uiso 1 1 calc R . . . .
H9B H 0.305307 0.045857 0.180037 0.084 Uiso 1 1 calc R . . . .
C10 C 0.2386(6) -0.0612(6) 0.1890(5) 0.088(3) Uani 1 1 d D . . . .
H10A H 0.190979 -0.059413 0.185014 0.106 Uiso 1 1 calc R . . . .
H10B H 0.238725 -0.094610 0.145416 0.106 Uiso 1 1 calc R . . . .
C11 C 0.2799(7) -0.1238(7) 0.2542(5) 0.097(4) Uani 1 1 d D . . . .
H11A H 0.323818 -0.141314 0.251526 0.116 Uiso 1 1 calc R . . . .
H11B H 0.255060 -0.186023 0.253008 0.116 Uiso 1 1 calc R . . . .
C12 C 0.2936(6) -0.0692(6) 0.3264(4) 0.068(2) Uani 1 1 d D . . . .
H12A H 0.250665 -0.063392 0.333890 0.082 Uiso 1 1 calc R . . . .
H12B H 0.326021 -0.108206 0.366709 0.082 Uiso 1 1 calc R . . . .
C13 C 0.3233(5) 0.0356(5) 0.3260(4) 0.0588(19) Uani 1 1 d D . . . .
H13 H 0.367193 0.026248 0.319895 0.071 Uiso 1 1 calc R . . . .
C14 C 0.3542(4) 0.0571(5) 0.4560(4) 0.0460(16) Uani 1 1 d . . . . .
H14 H 0.350184 -0.012610 0.458031 0.055 Uiso 1 1 calc R . . . .
C15 C 0.3774(4) 0.1116(5) 0.5254(4) 0.0429(15) Uani 1 1 d . . . . .
C16 C 0.3871(5) 0.0561(5) 0.5895(4) 0.0546(19) Uani 1 1 d . . . . .
H16 H 0.377927 -0.012776 0.585374 0.066 Uiso 1 1 calc R . . . .
C17 C 0.4097(5) 0.0998(6) 0.6575(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.417195 0.061083 0.699135 0.069 Uiso 1 1 calc R . . . .
C18 C 0.4210(4) 0.2033(6) 0.6628(4) 0.0509(17) Uani 1 1 d . . . . .
H18 H 0.434662 0.234615 0.708339 0.061 Uiso 1 1 calc R . . . .
C19 C 0.4122(4) 0.2608(5) 0.6013(4) 0.0389(14) Uani 1 1 d . . . . .
H19 H 0.419920 0.330036 0.606199 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3921(4) 0.2169(5) 0.5327(4) 0.0370(14) Uani 1 1 d . . . . .
C21 C 0.5059(4) 0.2249(5) 0.3845(4) 0.0396(15) Uani 1 1 d . . . . .
C22 C 0.4859(5) 0.2767(6) 0.3168(4) 0.0515(18) Uani 1 1 d . . . . .
H22 H 0.478755 0.346059 0.315317 0.062 Uiso 1 1 calc R . . . .
C23 C 0.4768(5) 0.2259(6) 0.2535(4) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.461372 0.260618 0.209151 0.067 Uiso 1 1 calc R . . . .
C24 C 0.4902(5) 0.1239(6) 0.2547(4) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.484664 0.090232 0.211563 0.072 Uiso 1 1 calc R . . . .
C25 C 0.5114(5) 0.0733(6) 0.3190(4) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.521713 0.004950 0.319532 0.070 Uiso 1 1 calc R . . . .
C26 C 0.5184(4) 0.1208(5) 0.3850(4) 0.0436(15) Uani 1 1 d . . . . .
C27 C 0.5408(4) 0.0572(6) 0.4503(4) 0.0509(18) Uani 1 1 d . . . . .
H27 H 0.544744 -0.011797 0.444165 0.061 Uiso 1 1 calc R . . . .
C28 C 0.5744(5) 0.0220(5) 0.5817(4) 0.0577(19) Uani 1 1 d D . . . .
H28 H 0.532152 0.011352 0.590904 0.069 Uiso 1 1 calc R . . . .
C29 C 0.6015(5) -0.0810(5) 0.5734(4) 0.0566(19) Uani 1 1 d D . . . .
H29A H 0.642091 -0.073846 0.561603 0.068 Uiso 1 1 calc R . . . .
H29B H 0.566357 -0.117503 0.533712 0.068 Uiso 1 1 calc R . . . .
C30 C 0.6203(7) -0.1391(7) 0.6446(5) 0.098(4) Uani 1 1 d D . . . .
H30A H 0.577759 -0.158716 0.649652 0.118 Uiso 1 1 calc R . . . .
H30B H 0.644182 -0.200438 0.641334 0.118 Uiso 1 1 calc R . . . .
C31 C 0.6646(7) -0.0836(6) 0.7120(5) 0.092(4) Uani 1 1 d D . . . .
H31A H 0.711513 -0.080266 0.713790 0.110 Uiso 1 1 calc R . . . .
H31B H 0.666047 -0.121100 0.754623 0.110 Uiso 1 1 calc R . . . .
C32 C 0.6397(5) 0.0220(5) 0.7160(4) 0.059(2) Uani 1 1 d D . . . .
H32A H 0.674915 0.057857 0.755960 0.071 Uiso 1 1 calc R . . . .
H32B H 0.598173 0.018761 0.726513 0.071 Uiso 1 1 calc R . . . .
C33 C 0.6239(4) 0.0793(5) 0.6456(3) 0.0539(18) Uani 1 1 d D . . . .
H33 H 0.667484 0.084040 0.638368 0.065 Uiso 1 1 calc R . . . .
C34 C 0.6058(4) 0.2346(5) 0.6986(4) 0.0468(17) Uani 1 1 d . . . . .
H34 H 0.627241 0.203491 0.743993 0.056 Uiso 1 1 calc R . . . .
C35 C 0.5842(4) 0.3386(5) 0.6977(3) 0.0438(15) Uani 1 1 d . . . . .
C36 C 0.5987(5) 0.3830(6) 0.7669(4) 0.0567(19) Uani 1 1 d . . . . .
H36 H 0.619954 0.344306 0.808969 0.068 Uiso 1 1 calc R . . . .
C37 C 0.5824(6) 0.4811(7) 0.7737(4) 0.072(3) Uani 1 1 d . . . . .
H37 H 0.592882 0.509486 0.819764 0.087 Uiso 1 1 calc R . . . .
C38 C 0.5502(6) 0.5373(7) 0.7111(5) 0.082(3) Uani 1 1 d . . . . .
H38 H 0.539674 0.604555 0.715319 0.098 Uiso 1 1 calc R . . . .
C39 C 0.5333(5) 0.4965(6) 0.6429(4) 0.061(2) Uani 1 1 d . . . . .
H39 H 0.510229 0.535854 0.601660 0.073 Uiso 1 1 calc R . . . .
C40 C 0.5500(4) 0.3976(5) 0.6342(4) 0.0424(15) Uani 1 1 d . . . . .
C41 C 0.5209(6) 0.6768(8) 0.4054(7) 0.100(3) Uani 1 1 d D U . . .
H41A H 0.563562 0.712825 0.416449 0.150 Uiso 1 1 calc GR . . . .
H41B H 0.489187 0.718019 0.417519 0.150 Uiso 1 1 calc GR . . . .
H41C H 0.500954 0.660715 0.354066 0.150 Uiso 1 1 calc GR . . . .
C42 C 0.5346(4) 0.5835(7) 0.4484(5) 0.0756(12) Uani 1 1 d D . . . .
C43 C 0.6020(5) 0.5766(7) 0.5080(5) 0.0756(12) Uani 1 1 d D . . . .
H43A H 0.624743 0.640933 0.514923 0.113 Uiso 1 1 calc GR . . . .
H43B H 0.629444 0.526847 0.496424 0.113 Uiso 1 1 calc GR . . . .
H43C H 0.596391 0.557557 0.552129 0.113 Uiso 1 1 calc GR . . . .
C44 C 0.6831(7) 0.3437(12) 0.4410(8) 0.119(2) Uani 1 1 d . . . . .
H44A H 0.664533 0.394216 0.463008 0.179 Uiso 1 1 calc GR . . . .
H44B H 0.653796 0.337508 0.389880 0.179 Uiso 1 1 calc GR . . . .
H44C H 0.728895 0.362984 0.445963 0.179 Uiso 1 1 calc GR . . . .
C45 C 0.6862(8) 0.2444(13) 0.4785(9) 0.119(2) Uani 1 1 d . . . . .
C46 C 0.7010(7) 0.1474(11) 0.4481(8) 0.119(2) Uani 1 1 d . . . . .
H46A H 0.746302 0.150639 0.446795 0.179 Uiso 1 1 calc GR . . . .
H46B H 0.666938 0.137351 0.399345 0.179 Uiso 1 1 calc GR . . . .
H46C H 0.699252 0.092273 0.478778 0.179 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.2068(6) 0.3381(17) 0.4279(13) 0.0599(8) Uani 0.321(13) 1 d D . P A 1
Cl2 Cl 0.4062(8) 0.7578(13) 0.5201(10) 0.0769(8) Uani 0.630(16) 1 d D U P B 1
Co1 Co 0.44885(6) 0.39043(5) 0.46327(5) 0.03500(17) Uani 1 1 d . . . . .
Cu1 Cu 0.34232(4) 0.23817(6) 0.37434(3) 0.0396(2) Uani 1 1 d . . . . .
Cu2 Cu 0.55393(3) 0.22916(5) 0.54226(3) 0.0386(2) Uani 1 1 d . . . . .
H5A H 0.349(2) 0.457(6) 0.478(4) 0.07(3) Uiso 1 1 d D . . . .
H5B H 0.387(5) 0.539(3) 0.478(4) 0.07(3) Uiso 1 1 d D . . . .
N1 N 0.3036(3) 0.2016(5) 0.2718(3) 0.0480(14) Uani 1 1 d . . . . .
N2 N 0.3390(3) 0.0960(4) 0.3934(3) 0.0447(13) Uani 1 1 d . . . . .
N3 N 0.5552(3) 0.0898(4) 0.5153(3) 0.0443(13) Uani 1 1 d . . . . .
N4 N 0.5973(3) 0.1825(4) 0.6413(3) 0.0423(12) Uani 1 1 d . . . . .
O1 O 0.3676(3) 0.3722(3) 0.3582(2) 0.0416(10) Uani 1 1 d . . . . .
O2 O 0.3880(3) 0.2731(3) 0.4754(2) 0.0401(11) Uani 1 1 d . . . . .
O3 O 0.5123(3) 0.2783(3) 0.4442(2) 0.0460(12) Uani 1 1 d . . . . .
O4 O 0.5328(3) 0.3620(3) 0.5661(2) 0.0432(11) Uani 1 1 d . . . . .
O5 O 0.3872(3) 0.4833(4) 0.4961(3) 0.0526(12) Uani 1 1 d D . . . .
O6 O 0.4920(3) 0.5183(5) 0.4364(3) 0.0756(12) Uani 1 1 d . . . . .
O7 O 0.1358(3) 0.3647(6) 0.3919(4) 0.093(2) Uani 1 1 d D U . . .
O11 O 0.3641(10) 0.7956(13) 0.5580(10) 0.111(4) Uani 0.630(16) 1 d D U P B 1
O12 O 0.4695(9) 0.7136(11) 0.5701(9) 0.121(4) Uani 0.630(16) 1 d D U P B 1
O13 O 0.4377(10) 0.8457(13) 0.5022(10) 0.104(4) Uani 0.630(16) 1 d D U P B 1
O14 O 0.3676(14) 0.7023(17) 0.4542(14) 0.100(4) Uani 0.630(16) 1 d D U P B 1
O15 O 0.6769(5) 0.2453(8) 0.5319(6) 0.119(2) Uani 1 1 d . . . . .
O8A O 0.225(2) 0.261(2) 0.3885(18) 0.078(4) Uani 0.321(13) 1 d D U P A 1
O9A O 0.2233(18) 0.297(3) 0.4991(15) 0.123(5) Uani 0.321(13) 1 d D U P A 1
O10A O 0.2421(14) 0.429(2) 0.4265(16) 0.106(4) Uani 0.321(13) 1 d D U P A 1
O9B O 0.2067(8) 0.2447(12) 0.4695(10) 0.123(5) Uani 0.679(13) 1 d D U P A 2
Cl1A Cl 0.2053(3) 0.3300(8) 0.4250(6) 0.0599(8) Uani 0.679(13) 1 d D . P A 2
O8B O 0.2273(8) 0.2978(12) 0.3691(7) 0.078(4) Uani 0.679(13) 1 d D U P A 2
O10B O 0.2514(6) 0.4022(11) 0.4721(8) 0.106(4) Uani 0.679(13) 1 d D U P A 2
O12A O 0.4304(16) 0.6801(18) 0.5680(15) 0.121(4) Uani 0.370(16) 1 d D U P B 2
Cl2A Cl 0.4066(15) 0.764(2) 0.5181(16) 0.0769(8) Uani 0.370(16) 1 d D U P B 2
O11A O 0.3438(15) 0.807(2) 0.5207(17) 0.111(4) Uani 0.370(16) 1 d D U P B 2
O14A O 0.382(3) 0.683(3) 0.466(3) 0.100(4) Uani 0.370(16) 1 d D U P B 2
O13A O 0.424(2) 0.836(3) 0.4730(16) 0.104(4) Uani 0.370(16) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(10) . ?
C1 C6 1.435(11) . ?
C1 O1 1.332(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(10) . ?
C6 C7 1.433(11) . ?
C7 H7 0.9300 . ?
C7 N1 1.260(10) . ?
C8 H8 0.9800 . ?
C8 C9 1.512(8) . ?
C8 C13 1.514(8) . ?
C8 N1 1.467(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.493(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(8) . ?
C13 H13 0.9800 . ?
C13 N2 1.478(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.457(10) . ?
C14 N2 1.264(9) . ?
C15 C16 1.410(10) . ?
C15 C20 1.424(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(10) . ?
C20 O2 1.331(8) . ?
C21 C22 1.416(11) . ?
C21 C26 1.403(10) . ?
C21 O3 1.340(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.351(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.407(10) . ?
C26 C27 1.458(10) . ?
C27 H27 0.9300 . ?
C27 N3 1.277(9) . ?
C28 H28 0.9800 . ?
C28 C29 1.513(8) . ?
C28 C33 1.493(8) . ?
C28 N3 1.513(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.517(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.489(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.506(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.507(7) . ?
C33 H33 0.9800 . ?
C33 N4 1.466(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.447(10) . ?
C34 N4 1.280(9) . ?
C35 C36 1.411(9) . ?
C35 C40 1.415(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.365(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(10) . ?
C40 O4 1.338(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.465(10) . ?
C42 C43 1.446(10) . ?
C42 O6 1.197(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C45 1.500(19) . ?
C45 C46 1.50(2) . ?
C45 O15 1.147(18) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
Cl1 O7 1.421(11) . ?
Cl1 O8A 1.422(11) . ?
Cl1 O9A 1.424(11) . ?
Cl1 O10A 1.420(11) . ?
Cl2 O11 1.451(10) . ?
Cl2 O12 1.433(11) . ?
Cl2 O13 1.449(10) . ?
Cl2 O14 1.441(9) . ?
Co1 Cu1 3.0137(12) . ?
Co1 Cu2 3.0282(11) . ?
Co1 O1 2.125(5) . ?
Co1 O2 2.083(4) . ?
Co1 O3 2.123(5) . ?
Co1 O4 2.141(5) . ?
Co1 O5 2.064(5) . ?
Co1 O6 2.086(6) . ?
Cu1 N1 1.932(6) . ?
Cu1 N2 1.928(6) . ?
Cu1 O1 1.916(4) . ?
Cu1 O2 1.908(5) . ?
Cu2 N3 1.925(6) . ?
Cu2 N4 1.914(5) . ?
Cu2 O3 1.906(5) . ?
Cu2 O4 1.918(4) . ?
O5 H5A 0.814(15) . ?
O5 H5B 0.817(15) . ?
O7 Cl1A 1.419(8) . ?
O9B Cl1A 1.427(9) . ?
Cl1A O8B 1.421(8) . ?
Cl1A O10B 1.420(9) . ?
O12A Cl2A 1.439(12) . ?
Cl2A O11A 1.452(11) . ?
Cl2A O14A 1.441(11) . ?
Cl2A O13A 1.448(11) . ?

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
C2 C1 C6 118.1(6) . . ?
O1 C1 C2 119.2(7) . . ?
O1 C1 C6 122.7(6) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(9) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(8) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.3(7) . . ?
C5 C6 C7 117.7(7) . . ?
C7 C6 C1 123.8(6) . . ?
C6 C7 H7 116.7 . . ?
N1 C7 C6 126.5(7) . . ?
N1 C7 H7 116.7 . . ?
C9 C8 H8 105.9 . . ?
C9 C8 C13 111.8(7) . . ?
C13 C8 H8 105.9 . . ?
N1 C8 H8 105.9 . . ?
N1 C8 C9 118.5(7) . . ?
N1 C8 C13 108.0(6) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 111.8(7) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 116.0(8) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.4(8) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.8(7) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C8 C13 C12 111.9(7) . . ?
C8 C13 H13 106.9 . . ?
C12 C13 H13 106.9 . . ?
N2 C13 C8 107.9(6) . . ?
N2 C13 C12 115.9(6) . . ?
N2 C13 H13 106.9 . . ?
C15 C14 H14 117.0 . . ?
N2 C14 H14 117.0 . . ?
N2 C14 C15 126.0(6) . . ?
C16 C15 C14 117.9(6) . . ?
C16 C15 C20 118.0(6) . . ?
C20 C15 C14 124.0(6) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(7) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.3(7) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(7) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.8(6) . . ?
O2 C20 C15 121.5(6) . . ?
O2 C20 C19 119.6(6) . . ?
C26 C21 C22 118.0(6) . . ?
O3 C21 C22 118.0(6) . . ?
O3 C21 C26 124.0(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(8) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(7) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(7) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 118.7(7) . . ?
C21 C26 C27 124.7(6) . . ?
C25 C26 C27 116.5(6) . . ?
C26 C27 H27 117.8 . . ?
N3 C27 C26 124.4(7) . . ?
N3 C27 H27 117.8 . . ?
C29 C28 H28 107.2 . . ?
C29 C28 N3 115.1(6) . . ?
C33 C28 H28 107.2 . . ?
C33 C28 C29 112.7(6) . . ?
C33 C28 N3 107.2(6) . . ?
N3 C28 H28 107.2 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C28 C29 C30 109.2(7) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 C29 115.3(8) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C30 C31 C32 113.5(8) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 112.0(6) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C28 C33 C32 110.8(7) . . ?
C28 C33 H33 106.7 . . ?
C32 C33 H33 106.7 . . ?
N4 C33 C28 107.6(6) . . ?
N4 C33 C32 117.7(6) . . ?
N4 C33 H33 106.7 . . ?
C35 C34 H34 117.7 . . ?
N4 C34 H34 117.7 . . ?
N4 C34 C35 124.6(7) . . ?
C36 C35 C34 115.9(6) . . ?
C36 C35 C40 118.4(6) . . ?
C40 C35 C34 125.8(6) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.7(7) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.7(7) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(8) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.1(8) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 118.5(6) . . ?
O4 C40 C35 123.0(6) . . ?
O4 C40 C39 118.5(6) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C43 C42 C41 115.8(8) . . ?
O6 C42 C41 122.1(8) . . ?
O6 C42 C43 122.1(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C44 C45 C46 121.9(14) . . ?
O15 C45 C44 117.2(16) . . ?
O15 C45 C46 120.9(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O7 Cl1 O8A 111(2) . . ?
O7 Cl1 O9A 113(2) . . ?
O8A Cl1 O9A 105(2) . . ?
O10A Cl1 O7 103.3(16) . . ?
O10A Cl1 O8A 111(2) . . ?
O10A Cl1 O9A 115(2) . . ?
O12 Cl2 O11 111.7(15) . . ?
O12 Cl2 O13 96.4(16) . . ?
O12 Cl2 O14 117.2(15) . . ?
O13 Cl2 O11 106.0(17) . . ?
O14 Cl2 O11 113.9(19) . . ?
O14 Cl2 O13 109.7(17) . . ?
Cu1 Co1 Cu2 93.00(2) . . ?
O1 Co1 Cu1 39.18(12) . . ?
O1 Co1 Cu2 124.62(13) . . ?
O1 Co1 O4 163.17(14) . . ?
O2 Co1 Cu1 38.82(13) . . ?
O2 Co1 Cu2 76.55(14) . . ?
O2 Co1 O1 74.70(18) . . ?
O2 Co1 O3 87.25(15) . . ?
O2 Co1 O4 94.07(19) . . ?
O2 Co1 O6 169.1(2) . . ?
O3 Co1 Cu1 78.47(15) . . ?
O3 Co1 Cu2 38.63(12) . . ?
O3 Co1 O1 93.68(19) . . ?
O3 Co1 O4 72.96(18) . . ?
O4 Co1 Cu1 125.70(13) . . ?
O4 Co1 Cu2 39.02(12) . . ?
O5 Co1 Cu1 99.89(15) . . ?
O5 Co1 Cu2 132.55(16) . . ?
O5 Co1 O1 90.9(2) . . ?
O5 Co1 O2 85.6(2) . . ?
O5 Co1 O3 170.2(2) . . ?
O5 Co1 O4 100.8(2) . . ?
O5 Co1 O6 89.0(3) . . ?
O6 Co1 Cu1 133.70(18) . . ?
O6 Co1 Cu2 113.9(2) . . ?
O6 Co1 O1 96.0(2) . . ?
O6 Co1 O3 99.1(2) . . ?
O6 Co1 O4 96.2(2) . . ?
N1 Cu1 Co1 133.89(19) . . ?
N2 Cu1 Co1 127.94(18) . . ?
N2 Cu1 N1 85.9(3) . . ?
O1 Cu1 Co1 44.50(14) . . ?
O1 Cu1 N1 95.0(2) . . ?
O1 Cu1 N2 166.4(3) . . ?
O2 Cu1 Co1 43.19(13) . . ?
O2 Cu1 N1 175.2(3) . . ?
O2 Cu1 N2 94.2(2) . . ?
O2 Cu1 O1 83.79(18) . . ?
N3 Cu2 Co1 128.29(18) . . ?
N4 Cu2 Co1 135.70(16) . . ?
N4 Cu2 N3 85.5(2) . . ?
N4 Cu2 O4 96.2(2) . . ?
O3 Cu2 Co1 44.07(14) . . ?
O3 Cu2 N3 95.5(2) . . ?
O3 Cu2 N4 178.6(3) . . ?
O3 Cu2 O4 83.05(19) . . ?
O4 Cu2 Co1 44.64(14) . . ?
O4 Cu2 N3 167.9(3) . . ?
C7 N1 C8 123.7(6) . . ?
C7 N1 Cu1 125.2(6) . . ?
C8 N1 Cu1 111.1(4) . . ?
C13 N2 Cu1 111.4(4) . . ?
C14 N2 C13 123.1(6) . . ?
C14 N2 Cu1 125.1(5) . . ?
C27 N3 C28 123.6(6) . . ?
C27 N3 Cu2 125.5(5) . . ?
C28 N3 Cu2 110.9(4) . . ?
C33 N4 Cu2 112.2(4) . . ?
C34 N4 C33 122.2(6) . . ?
C34 N4 Cu2 125.5(5) . . ?
C1 O1 Co1 135.5(4) . . ?
C1 O1 Cu1 125.5(4) . . ?
Cu1 O1 Co1 96.32(18) . . ?
C20 O2 Co1 132.7(5) . . ?
C20 O2 Cu1 126.6(4) . . ?
Cu1 O2 Co1 98.00(19) . . ?
C21 O3 Co1 132.3(5) . . ?
C21 O3 Cu2 124.5(4) . . ?
Cu2 O3 Co1 97.30(19) . . ?
C40 O4 Co1 134.0(4) . . ?
C40 O4 Cu2 125.0(4) . . ?
Cu2 O4 Co1 96.35(19) . . ?
Co1 O5 H5A 103(6) . . ?
Co1 O5 H5B 108(6) . . ?
H5A O5 H5B 111(9) . . ?
C42 O6 Co1 154.1(6) . . ?
O7 Cl1A O9B 108.2(9) . . ?
O7 Cl1A O8B 108.9(10) . . ?
O7 Cl1A O10B 113.4(9) . . ?
O8B Cl1A O9B 108.0(11) . . ?
O10B Cl1A O9B 106.4(11) . . ?
O10B Cl1A O8B 111.7(10) . . ?
O12A Cl2A O11A 111(2) . . ?
O12A Cl2A O14A 81(3) . . ?
O12A Cl2A O13A 146(3) . . ?
O14A Cl2A O11A 104(3) . . ?
O14A Cl2A O13A 99(3) . . ?
O13A Cl2A O11A 102(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(2)
2 0.20(2)

