# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_Compound_2B
_database_code_depnum_ccdc_archive 'CCDC 892312'

_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H34 Cu2 N8, C40 H72 Cu4 N16 O2, 6(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C60 H112 Cl6 Cu6 N24 O29'
_chemical_formula_weight         2227.67
_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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   28.487(2)
_cell_length_b                   24.612(4)
_cell_length_c                   12.984(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9103(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    271756
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      25.028
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.1513
_diffrn_reflns_Laue_measured_fraction_full 0.835
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19856
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         1.652
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       CCD
_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                2256
_reflns_number_total             6874
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.2355
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      0.895
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1C,H1D} of O1, {H4A,H4B} of O4, All C(H,H) groups, All
  N(H) groups
 At 1.5 times of:
  {H3A,H3B} of O3, {H2A,H2B} of O2
2. Restrained distances
 O4-H4A
 0.82 with sigma of 0.02
 O4-H4B
 0.82 with sigma of 0.02
 N7-H1C
 2.92 with sigma of 0.01
 H1C-O1
 0.82 with sigma of 0.01
 O1-H1D
 0.82 with sigma of 0.01
 C30-C31
 1.45 with sigma of 0.01
 C47-C48
 1.45 with sigma of 0.01
 H1D-O33
 2.22 with sigma of 0.02
 O3-H3B
 0.82 with sigma of 0.01
 O3-H3B
 0.82 with sigma of 0.01
 H3B_$1-H2B
 2.2 with sigma of 0.01
 H4B-H4A
 1.5 with sigma of 0.04
 O13-O15 \\sim O13-O16 \\sim O15-O16
 with sigma of 0.02
 Cl1-O15 \\sim Cl1-O16 \\sim Cl1-O17 \\sim Cl1-O18
 with sigma of 0.02
 O12-O13 \\sim O12-O15 \\sim O12-O16
 with sigma of 0.02
 Cl1-O11 \\sim Cl1-O12 \\sim Cl1-O13 \\sim Cl1-O14
 with sigma of 0.02
 O24-O21 \\sim O24-O26 \\sim O24-O27 \\sim O21-O26 \\sim O21-O27 \\sim O26-O27
 with sigma of 0.02
 O21-O22 \\sim O21-O23 \\sim O21-O25 \\sim O22-O23 \\sim O22-O25 \\sim O23-O25
 with sigma of 0.02
3. Rigid bond restraints
 C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C42, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44, C45, N12, Cu4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44, C42, N11, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41, N9, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl3, O32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu2, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O22, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu2, N6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, Cu2, Cl1, O14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O18, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O27, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, O12, O16, O14, O17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N11 \\sim N10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C46 \\sim C47 \\sim C48: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C43 \\sim C42 \\sim C41: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C2 \\sim C3 \\sim C6 \\sim C7: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C44 \\sim C45 \\sim N12 \\sim Cu4: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C51 \\sim C50 \\sim C49 \\sim N9: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.05
N12 \\sim C46 \\sim C47: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.06
C22 \\sim C23 \\sim C21 \\sim N8 \\sim C31: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.05
C10 \\sim C11 \\sim C9: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl1 \\sim O15 \\sim O13: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C28 \\sim C27: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C5 \\sim C4 \\sim N4: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl4 \\sim O45: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Cl4 \\sim O45 \\sim O43 \\sim O41: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.04
O26 \\sim O22 \\sim O21 \\sim O25 \\sim O24: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Cl1 \\sim O16 \\sim O17 \\sim O13: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O42) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.2
Uanis(O43) \\sim Ueq, Uanis(O44) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.04
Uanis(O31) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.05
Uanis(O44) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O18) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(O17) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(O27)
\\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.1
5. Others
 Fixed Sof: O16(0.75) O12(0.75) O15(0.75) O4(0.5) H4A(0.5) H4B(0.5) O27(0.5)
 O26(0.5) O43(0.25) O41(0.5) O13(0.75) O23(0.5) O42(0.5) O24(0.5) O22(0.5)
 H1C(0.5) O14(0.25) O11(0.25) O17(0.25) O3(0.5) H3A(0.5) H3B(0.5) O25(0.5)
 O44(0.25) O18(0.25)
6.a Rotating group:
 O2(H2A,H2B)
6.b Rotating group with stretchable bonds:
 O4(H4A,H4B), O1(H1C,H1D), O3(H3A,H3B)
6.c Ternary CH refined with riding coordinates:
 N9(H9), N5(H5), N1(H1), N12(H12), N4(H4), N8(H8)
6.d Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C28(H28A,H28B), C25(H25A,H25B), C9(H9A,H9B), C10(H10A,H10B),
 C11(H11A,H11B), C41(H41A,H41B), C7(H7A,H7B), C51(H51A,H51B), C6(H6A,H6B),
 C45(H45A,H45B), C1(H1A,H1B), C46(H46A,H46B), C26(H26A,H26B), C27(H27A,H27B),
 C8(H8A,H8B), C50(H50A,H50B), C30(H30A,H30B), C29(H29A,H29B), C31(H31A,H31B),
 C21(H21A,H21B), C49(H49A,H49B), C47(H47A,H47B), C48(H48A,H48B)
6.e Aromatic/amide H refined with riding coordinates:
 C43(H43), C23(H23), C3(H3)
;
_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
Cu3 Cu 0.31412(7) 0.2500 0.30908(17) 0.0813(8) Uani 1 2 d S T P . .
Cu2 Cu 0.60083(5) 0.09832(7) 0.06436(12) 0.0848(6) Uani 1 1 d . U . . .
Cu1 Cu 0.54758(5) 0.10191(7) 0.34327(13) 0.0884(7) Uani 1 1 d . . . . .
Cu4 Cu 0.33133(7) 0.2500 0.61434(18) 0.0937(9) Uani 1 2 d S TU P . .
Cl1 Cl 0.53393(16) -0.0428(2) 0.3406(4) 0.1167(14) Uani 1 1 d D U . . .
Cl3 Cl 0.4202(2) 0.2500 0.1020(6) 0.134(3) Uani 1 2 d S TU P . .
Cl2 Cl 0.3261(2) 0.5264(2) 0.2385(4) 0.1408(18) Uani 1 1 d . U . . .
N9 N 0.3140(3) 0.3143(4) 0.2099(7) 0.084(3) Uani 1 1 d . U . . .
H9 H 0.3463 0.3145 0.1844 0.101 Uiso 1 1 calc R . . . .
N2 N 0.6113(3) 0.0977(4) 0.2961(9) 0.079(3) Uani 1 1 d . . . . .
N5 N 0.5678(4) 0.0982(5) -0.0780(9) 0.097(4) Uani 1 1 d . . . . .
H5 H 0.5827 0.0692 -0.1183 0.117 Uiso 1 1 calc R . . . .
N3 N 0.6290(3) 0.0974(4) 0.1984(8) 0.077(3) Uani 1 1 d . . . . .
N1 N 0.5807(4) 0.0978(5) 0.4848(8) 0.098(3) Uani 1 1 d . U . . .
H1 H 0.5632 0.0714 0.5263 0.118 Uiso 1 1 calc R . . . .
C5 C 0.6972(5) 0.0723(6) 0.1074(11) 0.103(4) Uani 1 1 d . U . . .
H5A H 0.7018 0.0339 0.0936 0.124 Uiso 1 1 calc R . . . .
H5B H 0.7279 0.0892 0.1119 0.124 Uiso 1 1 calc R . . . .
C28 C 0.5648(6) 0.2500 -0.1407(16) 0.101(6) Uani 1 2 d S TU P . .
H28A H 0.5444 0.2500 -0.2005 0.121 Uiso 1 2 calc RS T P . .
H28B H 0.5970 0.2500 -0.1655 0.121 Uiso 1 2 calc RS T P . .
N7 N 0.5196(3) 0.1053(4) 0.2083(9) 0.088(3) Uani 1 1 d D . . . .
C25 C 0.5172(5) 0.0808(5) -0.0610(10) 0.091(4) Uani 1 1 d . U . . .
H25A H 0.4968 0.1015 -0.1061 0.110 Uiso 1 1 calc R . . . .
H25B H 0.5138 0.0427 -0.0786 0.110 Uiso 1 1 calc R . . . .
N6 N 0.5374(4) 0.1022(4) 0.1121(9) 0.088(3) Uani 1 1 d . U . . .
N12 N 0.3344(5) 0.3141(6) 0.7136(9) 0.127(4) Uani 1 1 d . U . . .
H12 H 0.3020 0.3163 0.7386 0.152 Uiso 1 1 calc R . . . .
C43 C 0.3252(4) 0.3937(6) 0.4570(12) 0.095(4) Uani 1 1 d . U . . .
H43 H 0.3265 0.4314 0.4544 0.114 Uiso 1 1 calc R . . . .
C9 C 0.5894(6) 0.2500 0.5425(14) 0.084(5) Uani 1 2 d S TU P . .
H9A H 0.6079 0.2500 0.6053 0.100 Uiso 1 2 calc RS T P . .
H9B H 0.5566 0.2500 0.5626 0.100 Uiso 1 2 calc RS T P . .
C10 C 0.5989(4) 0.1992(5) 0.4878(9) 0.074(4) Uani 1 1 d . U . . .
H10A H 0.6325 0.1956 0.4777 0.089 Uiso 1 1 calc R . . . .
H10B H 0.5842 0.2007 0.4205 0.089 Uiso 1 1 calc R . . . .
C22 C 0.4731(5) 0.0912(6) 0.2054(13) 0.095(4) Uani 1 1 d . U . . .
C11 C 0.5812(4) 0.1499(6) 0.5440(11) 0.096(4) Uani 1 1 d . U . . .
H11A H 0.6004 0.1448 0.6049 0.115 Uiso 1 1 calc R . . . .
H11B H 0.5494 0.1574 0.5672 0.115 Uiso 1 1 calc R . . . .
N4 N 0.6700(3) 0.0976(5) 0.0190(8) 0.087(3) Uani 1 1 d . U . . .
H4 H 0.6724 0.0726 -0.0396 0.104 Uiso 1 1 calc R . . . .
C24 C 0.5028(5) 0.0892(5) 0.0468(11) 0.085(4) Uani 1 1 d . U . . .
C23 C 0.4619(5) 0.0830(6) 0.1025(13) 0.101(4) Uani 1 1 d . U . . .
H23 H 0.4324 0.0748 0.0760 0.122 Uiso 1 1 calc R . . . .
O33 O 0.4669(6) 0.2500 0.0884(17) 0.241(11) Uani 1 2 d DS TU P . .
C41 C 0.3108(4) 0.3669(6) 0.2644(10) 0.095(4) Uani 1 1 d . U . . .
H41A H 0.2799 0.3826 0.2538 0.114 Uiso 1 1 calc R . . . .
H41B H 0.3340 0.3919 0.2370 0.114 Uiso 1 1 calc R . . . .
C7 C 0.6787(4) 0.1971(5) 0.0576(10) 0.086(4) Uani 1 1 d . U . . .
H7A H 0.6947 0.1926 0.1230 0.103 Uiso 1 1 calc R . . . .
H7B H 0.6452 0.1989 0.0707 0.103 Uiso 1 1 calc R . . . .
C51 C 0.2858(5) 0.3152(6) 0.1115(11) 0.114(4) Uani 1 1 d . U . . .
H51A H 0.2990 0.2893 0.0633 0.136 Uiso 1 1 calc R . . . .
H51B H 0.2879 0.3510 0.0807 0.136 Uiso 1 1 calc R . . . .
C44 C 0.3290(4) 0.3602(7) 0.5421(12) 0.090(4) Uani 1 1 d . U . . .
C4 C 0.6727(5) 0.0787(6) 0.2061(12) 0.087(4) Uani 1 1 d . U . . .
C6 C 0.6896(4) 0.1488(6) -0.0132(11) 0.099(4) Uani 1 1 d . U . . .
H6A H 0.6780 0.1570 -0.0817 0.118 Uiso 1 1 calc R . . . .
H6B H 0.7234 0.1449 -0.0181 0.118 Uiso 1 1 calc R . . . .
C2 C 0.6441(5) 0.0794(6) 0.3577(12) 0.088(4) Uani 1 1 d . U . . .
C45 C 0.3394(5) 0.3658(7) 0.6554(11) 0.116(4) Uani 1 1 d . U . . .
H45A H 0.3713 0.3791 0.6636 0.139 Uiso 1 1 calc R . . . .
H45B H 0.3184 0.3926 0.6847 0.139 Uiso 1 1 calc R . . . .
C1 C 0.6302(5) 0.0744(6) 0.4687(11) 0.104(4) Uani 1 1 d . U . . .
H1A H 0.6524 0.0939 0.5115 0.125 Uiso 1 1 calc R . . . .
H1B H 0.6306 0.0364 0.4890 0.125 Uiso 1 1 calc R . . . .
C46 C 0.3625(7) 0.3153(8) 0.8133(12) 0.164(6) Uani 1 1 d . U . . .
H46A H 0.3499 0.2894 0.8623 0.197 Uiso 1 1 calc R . . . .
H46B H 0.3615 0.3512 0.8438 0.197 Uiso 1 1 calc R . . . .
O31 O 0.4059(5) 0.2500 0.2001(15) 0.211(10) Uani 1 2 d S TU P . .
C42 C 0.3193(4) 0.3586(7) 0.3792(12) 0.086(4) Uani 1 1 d . U . . .
N11 N 0.3254(3) 0.3077(5) 0.5102(9) 0.083(3) Uani 1 1 d . U . . .
C26 C 0.5714(5) 0.1490(6) -0.1417(11) 0.096(4) Uani 1 1 d . U . . .
H26A H 0.5517 0.1456 -0.2022 0.116 Uiso 1 1 calc R . . . .
H26B H 0.6036 0.1538 -0.1646 0.116 Uiso 1 1 calc R . . . .
C27 C 0.5565(4) 0.1978(5) -0.0801(10) 0.089(4) Uani 1 1 d . U . . .
H27A H 0.5740 0.1990 -0.0162 0.107 Uiso 1 1 calc R . . . .
H27B H 0.5234 0.1947 -0.0632 0.107 Uiso 1 1 calc R . . . .
N8 N 0.4787(4) 0.1009(6) 0.3860(11) 0.123(4) Uani 1 1 d . U . . .
H8 H 0.4764 0.0706 0.4346 0.148 Uiso 1 1 calc R . . . .
N10 N 0.3183(3) 0.3066(5) 0.4078(8) 0.073(3) Uani 1 1 d . U . . .
C8 C 0.6954(5) 0.2500 0.0048(15) 0.091(6) Uani 1 2 d S T P . .
H8A H 0.6842 0.2500 -0.0658 0.110 Uiso 1 2 calc RS T P . .
H8B H 0.7294 0.2500 0.0028 0.110 Uiso 1 2 calc RS T P . .
C50 C 0.2340(5) 0.3012(6) 0.1305(11) 0.108(4) Uani 1 1 d . U . . .
H50A H 0.2203 0.3308 0.1696 0.129 Uiso 1 1 calc R . . . .
H50B H 0.2184 0.3005 0.0641 0.129 Uiso 1 1 calc R . . . .
C3 C 0.6842(4) 0.0658(6) 0.3054(11) 0.094(4) Uani 1 1 d . U . . .
H3 H 0.7121 0.0515 0.3308 0.112 Uiso 1 1 calc R . . . .
O16 O 0.5661(5) -0.0388(7) 0.4244(10) 0.140(4) Uani 0.75 1 d D U . A 1
Cl4 Cl 0.2194(3) 0.2500 0.8084(6) 0.141(2) Uani 1 2 d S TU P . .
C30 C 0.4731(5) 0.1977(6) 0.3893(14) 0.130(6) Uani 1 1 d D U . . .
H30A H 0.4606 0.1957 0.3199 0.156 Uiso 1 1 calc R . . . .
H30B H 0.5069 0.2014 0.3846 0.156 Uiso 1 1 calc R . . . .
C29 C 0.4516(8) 0.2500 0.4469(18) 0.143(9) Uani 1 2 d S T P . .
H29A H 0.4176 0.2500 0.4421 0.171 Uiso 1 2 calc RS T P . .
H29B H 0.4604 0.2500 0.5190 0.171 Uiso 1 2 calc RS T P . .
C31 C 0.4615(5) 0.1483(7) 0.4444(13) 0.130(5) Uani 1 1 d D U . . .
H31A H 0.4278 0.1457 0.4534 0.156 Uiso 1 1 calc R . . . .
H31B H 0.4760 0.1489 0.5121 0.156 Uiso 1 1 calc R . . . .
C21 C 0.4477(4) 0.0862(6) 0.3033(11) 0.113(4) Uani 1 1 d . U . . .
H21A H 0.4205 0.1099 0.3032 0.136 Uiso 1 1 calc R . . . .
H21B H 0.4369 0.0491 0.3124 0.136 Uiso 1 1 calc R . . . .
O12 O 0.5455(7) -0.0122(7) 0.2574(14) 0.216(11) Uani 0.75 1 d D U . A 1
O15 O 0.4914(6) -0.0247(9) 0.3892(19) 0.339(17) Uani 0.75 1 d D U . A 1
C49 C 0.2221(7) 0.2500 0.1843(16) 0.116(7) Uani 1 2 d S TU P . .
H49A H 0.2381 0.2500 0.2504 0.139 Uiso 1 2 calc RS T P . .
H49B H 0.1887 0.2500 0.1981 0.139 Uiso 1 2 calc RS T P . .
O4 O 0.2558(7) 0.3943(10) 0.882(2) 0.194(12) Uani 0.5 1 d D . . B 1
H4A H 0.2620(7) 0.3622(11) 0.876(2) 0.233 Uiso 0.5 1 d DGR . . B 1
H4B H 0.2359(8) 0.4116(10) 0.848(2) 0.233 Uiso 0.5 1 d DGR . . B 1
O2 O 0.5994(4) -0.0016(4) 0.0671(8) 0.135(4) Uani 1 1 d . U . . .
H2A H 0.5735 -0.0167 0.1071 0.203 Uiso 1 1 d GR . . . .
H2B H 0.6270 -0.0200 0.0979 0.203 Uiso 1 1 d DGR . . . .
C47 C 0.4140(7) 0.2997(8) 0.7833(14) 0.179(7) Uani 1 1 d D U . . .
H47A H 0.4255 0.3292 0.7405 0.214 Uiso 1 1 calc R . . . .
H47B H 0.4321 0.3011 0.8466 0.214 Uiso 1 1 calc R . . . .
O32 O 0.3973(7) 0.2051(7) 0.0581(15) 0.283(10) Uani 1 1 d . U . . .
C48 C 0.4276(9) 0.2500 0.732(2) 0.194(13) Uani 1 2 d DS TU P . .
H48A H 0.4614 0.2500 0.7240 0.233 Uiso 1 2 calc RS T P . .
H48B H 0.4139 0.2500 0.6636 0.233 Uiso 1 2 calc RS T P . .
O27 O 0.3106(10) 0.5023(9) 0.3209(18) 0.129(11) Uani 0.5 1 d D U . C 1
O26 O 0.2887(9) 0.5175(12) 0.156(2) 0.201(13) Uani 0.5 1 d D U . C 1
O43 O 0.2595(11) 0.2500 0.880(3) 0.147(6) Uani 0.5 2 d S TU P D 1
O41 O 0.1996(10) 0.2883(12) 0.861(2) 0.155(6) Uani 0.5 1 d . U . D 2
O13 O 0.5253(6) -0.0967(5) 0.3280(13) 0.153(4) Uani 0.75 1 d D U . A 1
O23 O 0.3645(12) 0.5067(13) 0.301(3) 0.30(2) Uani 0.5 1 d D U . C 2
O42 O 0.1761(9) 0.2176(13) 0.778(2) 0.223(15) Uani 0.5 1 d . U . D 2
O24 O 0.3638(9) 0.4999(10) 0.193(2) 0.197(12) Uani 0.5 1 d D U . C 1
O21 O 0.3313(6) 0.5794(5) 0.2396(11) 0.255(9) Uani 1 1 d D U . . .
O45 O 0.2414(6) 0.2500 0.7169(14) 0.221(9) Uani 1 2 d S TU P D .
O22 O 0.2882(11) 0.5148(14) 0.304(3) 0.27(3) Uani 0.5 1 d D U . C 2
O1 O 0.5580(7) 0.2500 0.200(2) 0.380(18) Uani 1 2 d DS TU P . .
H1C H 0.5580(7) 0.2165(3) 0.207(2) 0.457 Uiso 0.5 1 d DGR . . . .
H1D H 0.5403(7) 0.25000(2) 0.148(2) 0.457 Uiso 1 2 d DGRS T P . .
O14 O 0.4884(8) -0.0586(17) 0.332(3) 0.099(8) Uani 0.25 1 d D U . A 2
O11 O 0.5615(14) -0.0519(19) 0.256(2) 0.121(15) Uani 0.25 1 d D U . A 2
O17 O 0.5351(15) 0.0059(12) 0.399(3) 0.124(4) Uani 0.25 1 d D U . A 2
O3 O 0.3265(9) 0.4349(10) 0.9890(16) 0.184(11) Uani 0.5 1 d D . . E 1
H3A H 0.3085(9) 0.4140(10) 0.9601(16) 0.276 Uiso 0.5 1 d GR . . E 1
H3B H 0.3128(9) 0.4629(10) 1.0030(16) 0.276 Uiso 0.5 1 d DGR . . E 1
O25 O 0.3245(15) 0.5026(12) 0.157(2) 0.193(13) Uani 0.5 1 d D U . C 2
O44 O 0.2458(18) 0.297(2) 0.857(4) 0.155(18) Uani 0.25 1 d . U . D 1
O18 O 0.5545(17) -0.0854(18) 0.401(4) 0.151(12) Uani 0.25 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 N9 2.040(10) . ?
Cu3 N9 2.040(10) 8_565 ?
Cu3 N10 1.897(11) 8_565 ?
Cu3 N10 1.897(11) . ?
Cu2 N5 2.074(11) . ?
Cu2 N3 1.916(10) . ?
Cu2 N6 1.912(11) . ?
Cu2 N4 2.058(9) . ?
Cu2 O2 2.461(9) . ?
Cu1 N2 1.919(11) . ?
Cu1 N1 2.067(11) . ?
Cu1 N7 1.927(11) . ?
Cu1 N8 2.040(11) . ?
Cu4 N12 2.038(12) . ?
Cu4 N12 2.038(12) 8_565 ?
Cu4 N11 1.969(12) . ?
Cu4 N11 1.969(12) 8_565 ?
Cl1 O16 1.426(11) . ?
Cl1 O12 1.359(13) . ?
Cl1 O15 1.438(13) . ?
Cl1 O13 1.358(11) . ?
Cl1 O14 1.359(18) . ?
Cl1 O11 1.367(18) . ?
Cl1 O17 1.419(18) . ?
Cl1 O18 1.430(18) . ?
Cl3 O33 1.341(16) . ?
Cl3 O31 1.338(18) . ?
Cl3 O32 1.403(16) . ?
Cl3 O32 1.403(16) 8_565 ?
Cl2 O27 1.30(2) . ?
Cl2 O26 1.53(2) . ?
Cl2 O23 1.44(3) . ?
Cl2 O24 1.39(2) . ?
Cl2 O21 1.314(12) . ?
Cl2 O22 1.40(3) . ?
Cl2 O25 1.21(3) . ?
N9 H9 0.9800 . ?
N9 C41 1.479(14) . ?
N9 C51 1.509(15) . ?
N2 N3 1.365(12) . ?
N2 C2 1.309(15) . ?
N5 H5 0.9800 . ?
N5 C25 1.522(15) . ?
N5 C26 1.503(14) . ?
N3 C4 1.330(14) . ?
N1 H1 0.9800 . ?
N1 C11 1.497(15) . ?
N1 C1 1.538(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N4 1.518(15) . ?
C5 C4 1.469(17) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.526(14) 8_565 ?
C28 C27 1.526(14) . ?
N7 N6 1.351(13) . ?
N7 C22 1.371(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.474(17) . ?
N6 C24 1.340(14) . ?
N12 H12 0.9800 . ?
N12 C45 1.487(17) . ?
N12 C46 1.522(18) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(17) . ?
C43 C42 1.341(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.464(13) 8_565 ?
C9 C10 1.464(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.501(15) . ?
C22 C23 1.388(18) . ?
C22 C21 1.468(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N4 H4 0.9800 . ?
N4 C6 1.440(14) . ?
C24 C23 1.378(17) . ?
C23 H23 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.524(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.536(16) . ?
C7 C8 1.547(14) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.535(18) . ?
C44 C45 1.507(18) . ?
C44 N11 1.361(16) . ?
C4 C3 1.367(16) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C2 C1 1.500(17) . ?
C2 C3 1.371(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.57(2) . ?
C42 N10 1.332(15) . ?
N11 N10 1.345(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.504(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N8 H8 0.9800 . ?
N8 C31 1.474(17) . ?
N8 C21 1.437(16) . ?
C8 C7 1.547(14) 8_565 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.480(15) . ?
C3 H3 0.9300 . ?
Cl4 O43 1.47(3) . ?
Cl4 O41 1.29(3) . ?
Cl4 O41 1.29(3) 8_565 ?
Cl4 O42 1.52(3) . ?
Cl4 O42 1.52(3) 8_565 ?
Cl4 O45 1.344(16) . ?
Cl4 O44 1.51(5) . ?
Cl4 O44 1.51(5) 8_565 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.61(2) . ?
C30 C31 1.450(9) . ?
C29 C30 1.61(2) 8_565 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C49 C50 1.479(15) 8_565 ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O4 H4A 0.813(12) . ?
O4 H4B 0.833(13) . ?
O2 H2A 0.9764 . ?
O2 H2B 0.9903 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.446(10) . ?
C48 C47 1.446(10) 8_565 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
O43 O44 1.25(5) 8_565 ?
O43 O44 1.25(5) . ?
O41 O42 1.27(3) 8_565 ?
O42 O41 1.27(3) 8_565 ?
O42 O42 1.59(6) 8_565 ?
O1 H1C 0.830(7) . ?
O1 H1D 0.837(7) . ?
O3 H3A 0.818(5) . ?
O3 H3B 0.814(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
N9 Cu3 N9 101.7(6) 8_565 . ?
N10 Cu3 N9 81.8(5) . . ?
N10 Cu3 N9 175.1(4) . 8_565 ?
N10 Cu3 N9 81.8(5) 8_565 8_565 ?
N10 Cu3 N9 175.1(4) 8_565 . ?
N10 Cu3 N10 94.5(7) . 8_565 ?
N5 Cu2 O2 90.2(4) . . ?
N3 Cu2 N5 177.7(5) . . ?
N3 Cu2 N4 81.8(4) . . ?
N3 Cu2 O2 89.0(4) . . ?
N6 Cu2 N5 82.0(5) . . ?
N6 Cu2 N3 95.9(5) . . ?
N6 Cu2 N4 176.7(4) . . ?
N6 Cu2 O2 91.7(4) . . ?
N4 Cu2 N5 100.3(4) . . ?
N4 Cu2 O2 90.6(4) . . ?
N2 Cu1 N1 81.4(4) . . ?
N2 Cu1 N7 95.9(5) . . ?
N2 Cu1 N8 175.2(5) . . ?
N7 Cu1 N1 177.3(5) . . ?
N7 Cu1 N8 81.4(5) . . ?
N8 Cu1 N1 101.3(5) . . ?
N12 Cu4 N12 101.4(8) . 8_565 ?
N11 Cu4 N12 83.1(5) 8_565 8_565 ?
N11 Cu4 N12 83.1(5) . . ?
N11 Cu4 N12 175.0(5) . 8_565 ?
N11 Cu4 N12 175.0(5) 8_565 . ?
N11 Cu4 N11 92.4(7) . 8_565 ?
O16 Cl1 O15 100.6(11) . . ?
O12 Cl1 O16 114.3(9) . . ?
O12 Cl1 O15 112.4(11) . . ?
O13 Cl1 O16 106.1(8) . . ?
O13 Cl1 O12 119.3(10) . . ?
O13 Cl1 O15 101.8(10) . . ?
O14 Cl1 O11 116(3) . . ?
O14 Cl1 O17 108(2) . . ?
O14 Cl1 O18 103(3) . . ?
O11 Cl1 O17 124(3) . . ?
O11 Cl1 O18 95(3) . . ?
O17 Cl1 O18 109(3) . . ?
O33 Cl3 O32 114.1(10) . 8_565 ?
O33 Cl3 O32 114.1(10) . . ?
O31 Cl3 O33 115.3(13) . . ?
O31 Cl3 O32 104.1(10) . . ?
O31 Cl3 O32 104.1(10) . 8_565 ?
O32 Cl3 O32 103.8(19) . 8_565 ?
O27 Cl2 O26 106.2(11) . . ?
O27 Cl2 O24 113.6(12) . . ?
O27 Cl2 O21 118.7(12) . . ?
O24 Cl2 O26 99.9(12) . . ?
O21 Cl2 O26 103.2(11) . . ?
O21 Cl2 O23 103.9(13) . . ?
O21 Cl2 O24 112.5(11) . . ?
O21 Cl2 O22 106.3(14) . . ?
O22 Cl2 O23 100.2(13) . . ?
O25 Cl2 O23 110.8(15) . . ?
O25 Cl2 O21 119.7(15) . . ?
O25 Cl2 O22 113.7(16) . . ?
Cu3 N9 H9 102.4 . . ?
C41 N9 Cu3 112.2(7) . . ?
C41 N9 H9 102.4 . . ?
C41 N9 C51 111.1(10) . . ?
C51 N9 Cu3 123.2(8) . . ?
C51 N9 H9 102.4 . . ?
N3 N2 Cu1 130.3(8) . . ?
C2 N2 Cu1 119.8(10) . . ?
C2 N2 N3 107.7(11) . . ?
Cu2 N5 H5 106.4 . . ?
C25 N5 Cu2 107.5(8) . . ?
C25 N5 H5 106.4 . . ?
C26 N5 Cu2 117.3(8) . . ?
C26 N5 H5 106.4 . . ?
C26 N5 C25 112.2(10) . . ?
N2 N3 Cu2 133.5(8) . . ?
C4 N3 Cu2 117.7(10) . . ?
C4 N3 N2 106.0(11) . . ?
Cu1 N1 H1 106.9 . . ?
C11 N1 Cu1 114.8(8) . . ?
C11 N1 H1 106.9 . . ?
C11 N1 C1 112.5(11) . . ?
C1 N1 Cu1 108.4(8) . . ?
C1 N1 H1 106.9 . . ?
H5A C5 H5B 107.9 . . ?
N4 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 N4 111.9(11) . . ?
H28A C28 H28B 107.5 . . ?
C27 C28 H28A 108.6 8_565 . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C27 C28 H28B 108.6 8_565 . ?
C27 C28 C27 114.8(17) . 8_565 ?
N6 N7 Cu1 133.1(8) . . ?
N6 N7 C22 108.9(11) . . ?
C22 N7 Cu1 114.4(10) . . ?
N5 C25 H25A 109.4 . . ?
N5 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C24 C25 N5 111.2(10) . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
N7 N6 Cu2 131.1(8) . . ?
C24 N6 Cu2 118.6(10) . . ?
C24 N6 N7 108.8(11) . . ?
Cu4 N12 H12 102.3 . . ?
C45 N12 Cu4 110.2(9) . . ?
C45 N12 H12 102.3 . . ?
C45 N12 C46 111.4(12) . . ?
C46 N12 Cu4 125.1(12) . . ?
C46 N12 H12 102.3 . . ?
C44 C43 H43 128.4 . . ?
C42 C43 H43 128.4 . . ?
C42 C43 C44 103.2(14) . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 8_565 . ?
C10 C9 H9B 107.9 . . ?
C10 C9 H9B 107.9 8_565 . ?
C10 C9 C10 117.5(16) . 8_565 ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 113.1(12) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N7 C22 C23 106.5(13) . . ?
N7 C22 C21 118.3(14) . . ?
C23 C22 C21 135.1(14) . . ?
N1 C11 C10 116.5(11) . . ?
N1 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
Cu2 N4 H4 107.2 . . ?
C5 N4 Cu2 106.0(8) . . ?
C5 N4 H4 107.2 . . ?
C6 N4 Cu2 116.5(8) . . ?
C6 N4 C5 112.4(11) . . ?
C6 N4 H4 107.2 . . ?
N6 C24 C25 115.4(13) . . ?
N6 C24 C23 108.5(13) . . ?
C23 C24 C25 135.9(13) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 C22 107.2(12) . . ?
C24 C23 H23 126.4 . . ?
N9 C41 H41A 109.7 . . ?
N9 C41 H41B 109.7 . . ?
N9 C41 C42 109.9(12) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H7A C7 H7B 108.3 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 108.9(10) . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
N9 C51 H51A 109.3 . . ?
N9 C51 H51B 109.3 . . ?
N9 C51 C50 111.8(12) . . ?
H51A C51 H51B 107.9 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C43 C44 C45 137.9(16) . . ?
N11 C44 C43 108.5(13) . . ?
N11 C44 C45 113.4(16) . . ?
N3 C4 C5 114.6(13) . . ?
N3 C4 C3 112.1(13) . . ?
C3 C4 C5 133.1(13) . . ?
N4 C6 C7 115.2(10) . . ?
N4 C6 H6A 108.5 . . ?
N4 C6 H6B 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N2 C2 C1 115.3(13) . . ?
N2 C2 C3 112.0(14) . . ?
C3 C2 C1 132.6(14) . . ?
N12 C45 C44 113.6(13) . . ?
N12 C45 H45A 108.9 . . ?
N12 C45 H45B 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 N1 110.0(11) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N12 C46 H46A 110.5 . . ?
N12 C46 H46B 110.5 . . ?
N12 C46 C47 106.1(14) . . ?
H46A C46 H46B 108.7 . . ?
C47 C46 H46A 110.5 . . ?
C47 C46 H46B 110.5 . . ?
C43 C42 C41 132.0(16) . . ?
N10 C42 C43 114.3(15) . . ?
N10 C42 C41 113.5(14) . . ?
C44 N11 Cu4 118.0(11) . . ?
N10 N11 Cu4 132.6(10) . . ?
N10 N11 C44 109.4(13) . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 C27 110.6(12) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 C28 110.7(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
Cu1 N8 H8 104.4 . . ?
C31 N8 Cu1 116.7(10) . . ?
C31 N8 H8 104.4 . . ?
C21 N8 Cu1 113.1(9) . . ?
C21 N8 H8 104.4 . . ?
C21 N8 C31 112.4(12) . . ?
C42 N10 Cu3 121.2(11) . . ?
C42 N10 N11 104.6(13) . . ?
N11 N10 Cu3 133.8(10) . . ?
C7 C8 C7 114.7(15) . 8_565 ?
C7 C8 H8A 108.6 8_565 . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 8_565 . ?
H8A C8 H8B 107.6 . . ?
C51 C50 H50A 107.5 . . ?
C51 C50 H50B 107.5 . . ?
H50A C50 H50B 107.0 . . ?
C49 C50 C51 119.1(14) . . ?
C49 C50 H50A 107.5 . . ?
C49 C50 H50B 107.5 . . ?
C4 C3 C2 102.2(12) . . ?
C4 C3 H3 128.9 . . ?
C2 C3 H3 128.9 . . ?
O43 Cl4 O44 49.4(19) . . ?
O43 Cl4 O44 49.4(19) . 8_565 ?
O41 Cl4 O41 94(3) 8_565 . ?
O41 Cl4 O42 99.3(17) 8_565 8_565 ?
O41 Cl4 O42 52.9(14) . 8_565 ?
O41 Cl4 O42 99.3(17) . . ?
O41 Cl4 O42 52.9(14) 8_565 . ?
O41 Cl4 O45 131.9(13) . . ?
O41 Cl4 O45 131.9(13) 8_565 . ?
O42 Cl4 O42 63(3) . 8_565 ?
O45 Cl4 O43 101.1(16) . . ?
O45 Cl4 O42 98.8(13) . 8_565 ?
O45 Cl4 O42 98.8(14) . . ?
O45 Cl4 O44 98(2) . 8_565 ?
O45 Cl4 O44 98(2) . . ?
O44 Cl4 O44 99(4) 8_565 . ?
H30A C30 H30B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 C29 110.9(16) . . ?
C30 C29 C30 106(2) 8_565 . ?
C30 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 8_565 . ?
C30 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 8_565 . ?
H29A C29 H29B 108.7 . . ?
N8 C31 H31A 109.8 . . ?
N8 C31 H31B 109.8 . . ?
C30 C31 N8 109.5(15) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
N8 C21 C22 108.8(12) . . ?
N8 C21 H21A 109.9 . . ?
N8 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C50 C49 C50 116.7(19) 8_565 . ?
C50 C49 H49A 108.1 8_565 . ?
C50 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
C50 C49 H49B 108.1 8_565 . ?
H49A C49 H49B 107.3 . . ?
H4A O4 H4B 126.7 . . ?
Cu2 O2 H2A 113.5 . . ?
Cu2 O2 H2B 116.7 . . ?
H2A O2 H2B 102.3 . . ?
C46 C47 H47A 106.1 . . ?
C46 C47 H47B 106.1 . . ?
H47A C47 H47B 106.3 . . ?
C48 C47 C46 125(2) . . ?
C48 C47 H47A 106.1 . . ?
C48 C47 H47B 106.1 . . ?
C47 C48 C47 116(3) . 8_565 ?
C47 C48 H48A 108.4 8_565 . ?
C47 C48 H48A 108.4 . . ?
C47 C48 H48B 108.4 8_565 . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.4 . . ?
O44 O43 Cl4 67(3) . . ?
O44 O43 Cl4 67(3) 8_565 . ?
O44 O43 O44 134(6) . 8_565 ?
O42 O41 Cl4 73(2) 8_565 . ?
Cl4 O42 O42 58.4(13) . 8_565 ?
O41 O42 Cl4 54.3(17) 8_565 . ?
O41 O42 O42 97(2) 8_565 8_565 ?
H1C O1 H1D 95.3 . . ?
H3A O3 H3B 109.4 . . ?
O43 O44 Cl4 64(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu3 N9 C41 C42 12.3(12) . . . . ?
Cu3 N9 C51 C50 52.1(15) . . . . ?
Cu2 N5 C25 C24 21.0(13) . . . . ?
Cu2 N5 C26 C27 -52.3(12) . . . . ?
Cu2 N3 C4 C5 12.9(16) . . . . ?
Cu2 N3 C4 C3 -162.9(10) . . . . ?
Cu2 N6 C24 C25 -8.6(16) . . . . ?
Cu2 N6 C24 C23 166.7(9) . . . . ?
Cu2 N4 C6 C7 46.0(14) . . . . ?
Cu1 N2 N3 Cu2 -2.8(18) . . . . ?
Cu1 N2 N3 C4 -162.8(9) . . . . ?
Cu1 N2 C2 C1 -12.6(16) . . . . ?
Cu1 N2 C2 C3 164.2(9) . . . . ?
Cu1 N1 C11 C10 -51.6(13) . . . . ?
Cu1 N1 C1 C2 18.5(13) . . . . ?
Cu1 N7 N6 Cu2 -5.6(17) . . . . ?
Cu1 N7 N6 C24 160.0(9) . . . . ?
Cu1 N7 C22 C23 -165.7(9) . . . . ?
Cu1 N7 C22 C21 12.1(16) . . . . ?
Cu1 N8 C31 C30 52.5(16) . . . . ?
Cu1 N8 C21 C22 -16.1(16) . . . . ?
Cu4 N12 C45 C44 14.5(15) . . . . ?
Cu4 N12 C46 C47 53.7(18) . . . . ?
Cu4 N11 N10 Cu3 -4.7(16) . . . . ?
Cu4 N11 N10 C42 -177.7(8) . . . . ?
N9 Cu3 N10 C42 0.1(9) . . . . ?
N9 Cu3 N10 N11 -172.0(11) . . . . ?
N9 C41 C42 C43 171.3(13) . . . . ?
N9 C41 C42 N10 -12.5(15) . . . . ?
N9 C51 C50 C49 -54.4(18) . . . . ?
N2 N3 C4 C5 176.6(11) . . . . ?
N2 N3 C4 C3 0.8(16) . . . . ?
N2 C2 C1 N1 -5.5(17) . . . . ?
N2 C2 C3 C4 1.1(16) . . . . ?
N5 C25 C24 N6 -9.6(17) . . . . ?
N5 C25 C24 C23 176.8(15) . . . . ?
N5 C26 C27 C28 174.2(11) . . . . ?
N3 N2 C2 C1 -177.4(11) . . . . ?
N3 N2 C2 C3 -0.6(15) . . . . ?
N3 C4 C3 C2 -1.1(16) . . . . ?
C5 N4 C6 C7 -76.6(13) . . . . ?
C5 C4 C3 C2 -175.9(15) . . . . ?
N7 N6 C24 C25 -176.3(11) . . . . ?
N7 N6 C24 C23 -1.0(15) . . . . ?
N7 C22 C23 C24 3.5(16) . . . . ?
N7 C22 C21 N8 3.2(19) . . . . ?
C25 N5 C26 C27 72.9(13) . . . . ?
C25 C24 C23 C22 172.3(15) . . . . ?
N6 N7 C22 C23 -4.1(15) . . . . ?
N6 N7 C22 C21 173.6(12) . . . . ?
N6 C24 C23 C22 -1.6(16) . . . . ?
N12 C46 C47 C48 -57(3) . . . . ?
C43 C44 C45 N12 174.8(15) . . . . ?
C43 C44 N11 Cu4 178.2(8) . . . . ?
C43 C44 N11 N10 -1.6(14) . . . . ?
C43 C42 N10 Cu3 -176.0(8) . . . . ?
C43 C42 N10 N11 -1.9(15) . . . . ?
C9 C10 C11 N1 168.2(11) . . . . ?
C10 C9 C10 C11 -171.1(9) 8_565 . . . ?
C22 N7 N6 Cu2 -162.4(9) . . . . ?
C22 N7 N6 C24 3.2(14) . . . . ?
C11 N1 C1 C2 -109.5(12) . . . . ?
N4 C5 C4 N3 9.7(17) . . . . ?
N4 C5 C4 C3 -175.6(15) . . . . ?
C23 C22 C21 N8 -179.8(16) . . . . ?
C41 N9 C51 C50 -85.2(14) . . . . ?
C41 C42 N10 Cu3 7.1(15) . . . . ?
C41 C42 N10 N11 -178.8(10) . . . . ?
C51 N9 C41 C42 154.5(10) . . . . ?
C51 C50 C49 C50 -66(2) . . . 8_565 ?
C44 C43 C42 C41 177.1(13) . . . . ?
C44 C43 C42 N10 0.9(15) . . . . ?
C44 N11 N10 Cu3 175.1(8) . . . . ?
C44 N11 N10 C42 2.1(13) . . . . ?
C4 C5 N4 Cu2 -24.8(13) . . . . ?
C4 C5 N4 C6 103.6(13) . . . . ?
C6 C7 C8 C7 169.4(10) . . . 8_565 ?
C2 N2 N3 Cu2 159.9(10) . . . . ?
C2 N2 N3 C4 -0.1(14) . . . . ?
C45 N12 C46 C47 -83.0(18) . . . . ?
C45 C44 N11 Cu4 2.7(14) . . . . ?
C45 C44 N11 N10 -177.1(10) . . . . ?
C1 N1 C11 C10 73.0(14) . . . . ?
C1 C2 C3 C4 177.1(15) . . . . ?
C46 N12 C45 C44 157.7(13) . . . . ?
C46 C47 C48 C47 -57(4) . . . 8_565 ?
C42 C43 C44 C45 174.3(15) . . . . ?
C42 C43 C44 N11 0.4(15) . . . . ?
N11 C44 C45 N12 -11.5(17) . . . . ?
C26 N5 C25 C24 -109.5(12) . . . . ?
C27 C28 C27 C26 -172.8(10) 8_565 . . . ?
N10 Cu3 N10 C42 176.8(7) 8_565 . . . ?
N10 Cu3 N10 N11 4.8(13) 8_565 . . . ?
C8 C7 C6 N4 -171.5(11) . . . . ?
C3 C2 C1 N1 178.6(14) . . . . ?
C29 C30 C31 N8 175.9(13) . . . . ?
C31 N8 C21 C22 118.7(13) . . . . ?
C31 C30 C29 C30 171.5(9) . . . 8_565 ?
C21 C22 C23 C24 -173.7(16) . . . . ?
C21 N8 C31 C30 -80.4(16) . . . . ?
O41 Cl4 O41 O42 -99(2) 8_565 . . 8_565 ?
O41 Cl4 O42 O41 -88(3) . . . 8_565 ?
O41 Cl4 O42 O42 39.8(13) . . . 8_565 ?
O41 Cl4 O42 O42 127.6(19) 8_565 . . 8_565 ?
O42 Cl4 O41 O42 -46(3) . . . 8_565 ?
O42 Cl4 O42 O41 -127.6(19) 8_565 . . 8_565 ?
O45 Cl4 O43 O44 91(3) . . . . ?
O45 Cl4 O43 O44 -91(3) . . . 8_565 ?
O45 Cl4 O41 O42 65(3) . . . 8_565 ?
O45 Cl4 O42 O41 136.9(18) . . . 8_565 ?
O45 Cl4 O42 O42 -95.5(9) . . . 8_565 ?
O45 Cl4 O44 O43 -98(3) . . . . ?
O44 Cl4 O43 O44 -178(6) 8_565 . . . ?
O44 Cl4 O43 O44 178(6) . . . 8_565 ?
O44 Cl4 O44 O43 1(5) 8_565 . . . ?
O44 O43 O44 Cl4 -2(8) 8_565 . . . ?

_shelx_SHELXL_version_number     2014/7
_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_COMPOUND1
_database_code_depnum_ccdc_archive 'CCDC 892315'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H38 N8, 2(Cl O4)'
_chemical_formula_sum            'C20 H38 Cl2 N8 O8'
_chemical_formula_weight         589.48
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 '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'
O O 0.0110 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                   8.9190(3)
_cell_length_b                   9.3360(4)
_cell_length_c                   9.7410(3)
_cell_angle_alpha                65.970(2)
_cell_angle_beta                 89.173(2)
_cell_angle_gamma                70.563(2)
_cell_volume                     691.66(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4750
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_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                1937
_reflns_number_total             2441
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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    Sir97
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0696P)²+0.3517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 N4-H4
 0.9 with sigma of 0.02
 N3-H3
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: O4B(0.5) O1B(0.5) O2B(0.5) O3B(0.5) Cl1B(0.5) O4A(0.5) O1A(0.5)
 O2A(0.5) O3A(0.5) Cl1(0.5)
5.a Riding coordinates:
 C1(H1c,H1d), C7(H7a,H7b), C10(H10a,H10b), C2(H2a,H2b), C6(H6a,H6b), C4(H4a),
 C9(H9a,H9b), C8(H8a,H8b)
5.b Rotating group with stretchable bonds:
 N3(H3), N4(H4)
5.c Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2158(2) 0.1844(2) 0.2127(2) 0.0395(5) Uani 1 1 d . . . . .
H1A H 0.2429 0.0668 0.2349 0.047 Uiso 1 1 calc R . . . .
H1B H 0.0998 0.2344 0.2021 0.047 Uiso 1 1 calc R . . . .
N3 N 0.1052(2) 0.5778(2) 0.3794(2) 0.0402(5) Uani 1 1 d D . . . .
H3 H 0.038(3) 0.6323(14) 0.424(2) 0.048 Uiso 1 1 d DGR . . . .
N2 N 0.1254(2) 0.4157(2) 0.4141(2) 0.0409(5) Uani 1 1 d . . . . .
N4 N 0.2976(2) 0.8402(2) 0.3125(2) 0.0438(5) Uani 1 1 d D . . . .
H4 H 0.2639(19) 0.819(3) 0.402(2) 0.053 Uiso 1 1 d DGR . . . .
C1 C 0.2701(3) 0.2689(3) 0.0656(3) 0.0445(6) Uani 1 1 d . . . . .
H1C H 0.2336 0.3874 0.0378 0.053 Uiso 1 1 d R . . . .
H1D H 0.3853 0.2246 0.0772 0.053 Uiso 1 1 d R . . . .
C7 C 0.4695(3) 0.7390(3) 0.3322(3) 0.0459(6) Uani 1 1 d . . . . .
H7A H 0.5272 0.7486 0.4086 0.055 Uiso 1 1 d R . . . .
H7B H 0.4820 0.6235 0.3633 0.055 Uiso 1 1 d R . . . .
C5 C 0.1968(3) 0.6358(3) 0.2756(2) 0.0365(5) Uani 1 1 d . . . . .
C10 C 0.2055(3) 0.2430(3) -0.0614(3) 0.0497(6) Uani 1 1 d . . . . .
H10A H 0.2281 0.1252 -0.0290 0.060 Uiso 1 1 d R . . . .
H10B H 0.0914 0.3021 -0.0851 0.060 Uiso 1 1 d R . . . .
C3 C 0.2348(3) 0.3714(3) 0.3305(2) 0.0367(5) Uani 1 1 d . . . . .
C2 C 0.2884(3) 0.1961(3) 0.3437(3) 0.0425(6) Uani 1 1 d . . . . .
H2A H 0.2581 0.1285 0.4358 0.051 Uiso 1 1 d R . . . .
H2B H 0.4032 0.1556 0.3497 0.051 Uiso 1 1 d R . . . .
C6 C 0.1921(3) 0.8126(3) 0.2182(3) 0.0432(6) Uani 1 1 d . . . . .
H6A H 0.0827 0.8824 0.2105 0.052 Uiso 1 1 d R . . . .
H6B H 0.2239 0.8410 0.1188 0.052 Uiso 1 1 d R . . . .
C4 C 0.2832(3) 0.5048(3) 0.2426(3) 0.0406(5) Uani 1 1 d . . . . .
H4A H 0.3580 0.5200 0.1709 0.049 Uiso 1 1 d R . . . .
C9 C 0.2817(3) 0.3051(3) -0.2039(3) 0.0513(6) Uani 1 1 d . . . . .
H9A H 0.2282 0.3015 -0.2866 0.062 Uiso 1 1 d R . . . .
H9B H 0.2724 0.4187 -0.2291 0.062 Uiso 1 1 d R . . . .
C8 C 0.5425(3) 0.7969(3) 0.1878(3) 0.0494(6) Uani 1 1 d . . . . .
H8A H 0.4861 0.7869 0.1109 0.059 Uiso 1 1 d R . . . .
H8B H 0.5310 0.9122 0.1561 0.059 Uiso 1 1 d R . . . .
O4B O 0.9129(9) 0.0373(12) 0.3666(9) 0.178(4) Uani 0.5 1 d . . P A 1
O1B O 0.720(2) 0.234(3) 0.3359(18) 0.257(11) Uani 0.5 1 d . U P A 1
O2B O 0.8672(18) 0.250(2) 0.1545(12) 0.160(7) Uani 0.5 1 d . . P A 1
O3B O 0.7078(18) 0.119(2) 0.1734(18) 0.195(7) Uani 0.5 1 d . . P A 1
Cl1B Cl 0.7734(4) 0.1838(6) 0.2440(6) 0.0513(9) Uani 0.5 1 d . . P A 1
O4A O 0.6285(7) 0.3163(13) 0.1189(7) 0.146(3) Uani 0.5 1 d . . P B 2
O1A O 0.6792(8) 0.2216(14) 0.3577(8) 0.095(2) Uani 0.5 1 d . . P B 2
O2A O 0.8746(13) 0.2717(18) 0.1882(17) 0.143(5) Uani 0.5 1 d . . P B 2
O3A O 0.7949(19) 0.0354(15) 0.259(2) 0.191(5) Uani 0.5 1 d . . P B 2
Cl1 Cl 0.7741(8) 0.1863(10) 0.2508(10) 0.109(2) Uani 0.5 1 d . . 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
N1 H1A 0.9700 . ?
N1 H1B 0.9700 . ?
N1 C1 1.491(3) . ?
N1 C2 1.499(3) . ?
N3 H3 0.884(16) . ?
N3 N2 1.357(2) . ?
N3 C5 1.344(3) . ?
N2 C3 1.330(3) . ?
N4 H4 0.885(17) . ?
N4 H4 0.885(17) . ?
N4 C7 1.475(3) . ?
N4 C6 1.474(3) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9601 . ?
C1 C10 1.510(3) . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9599 . ?
C7 C8 1.511(3) . ?
C5 C6 1.497(3) . ?
C5 C4 1.370(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 C9 1.518(3) . ?
C3 C2 1.494(3) . ?
C3 C4 1.396(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9599 . ?
C4 H4A 0.9600 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9601 . ?
C9 C8 1.510(3) 2_665 ?
C8 C9 1.510(3) 2_665 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9601 . ?
O4B Cl1B 1.557(9) . ?
O1B Cl1B 1.196(16) . ?
O2B Cl1B 1.313(13) . ?
O3B Cl1B 1.328(11) . ?
O4A Cl1 1.594(10) . ?
O1A Cl1 1.406(10) . ?
O2A Cl1 1.369(12) . ?
O3A Cl1 1.327(12) . ?

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
H1A N1 H1B 107.7 . . ?
C1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
C1 N1 C2 113.72(17) . . ?
C2 N1 H1A 108.8 . . ?
C2 N1 H1B 108.8 . . ?
N2 N3 H3 120.0 . . ?
C5 N3 H3 127.7 . . ?
C5 N3 N2 112.33(17) . . ?
C3 N2 N3 104.71(17) . . ?
H4 N4 H4 0.0 . . ?
H4 N4 C7 109.8 . . ?
H4 N4 C6 108.0 . . ?
C7 N4 H4 109.8 . . ?
C6 N4 H4 108.0 . . ?
C6 N4 C7 114.48(18) . . ?
N1 C1 H1C 109.1 . . ?
N1 C1 H1D 109.2 . . ?
N1 C1 C10 112.42(18) . . ?
H1C C1 H1D 109.5 . . ?
C10 C1 H1C 108.2 . . ?
C10 C1 H1D 108.4 . . ?
N4 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
N4 C7 C8 112.2(2) . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 108.7 . . ?
N3 C5 C6 121.67(19) . . ?
N3 C5 C4 106.31(19) . . ?
C4 C5 C6 132.0(2) . . ?
C1 C10 H10A 108.9 . . ?
C1 C10 H10B 109.3 . . ?
C1 C10 C9 112.1(2) . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10B 108.9 . . ?
N2 C3 C2 118.81(19) . . ?
N2 C3 C4 110.88(19) . . ?
C4 C3 C2 130.30(19) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 N1 113.03(19) . . ?
C3 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
H2A C2 H2B 109.5 . . ?
N4 C6 C5 115.09(19) . . ?
N4 C6 H6A 109.7 . . ?
N4 C6 H6B 108.9 . . ?
C5 C6 H6A 107.1 . . ?
C5 C6 H6B 106.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C4 C3 105.77(19) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 134.7 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 C10 113.9(2) 2_665 . ?
C8 C9 H9A 106.8 2_665 . ?
C8 C9 H9B 107.7 2_665 . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 C7 113.6(2) 2_665 . ?
C9 C8 H8A 107.7 2_665 . ?
C9 C8 H8B 108.5 2_665 . ?
H8A C8 H8B 109.5 . . ?
O1B Cl1B O4B 90.5(11) . . ?
O1B Cl1B O2B 119.9(13) . . ?
O1B Cl1B O3B 127.6(12) . . ?
O2B Cl1B O4B 95.2(7) . . ?
O2B Cl1B O3B 107.0(10) . . ?
O3B Cl1B O4B 108.0(9) . . ?
O1A Cl1 O4A 89.6(6) . . ?
O2A Cl1 O4A 93.1(8) . . ?
O2A Cl1 O1A 120.6(10) . . ?
O3A Cl1 O4A 106.4(10) . . ?
O3A Cl1 O1A 112.3(10) . . ?
O3A Cl1 O2A 123.4(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
N1 H1A N4 0.97 1.82 2.778(3) 169.6 1_545
N1 H1B O2B 0.97 2.08 2.977(15) 153.6 1_455
N1 H1B O2A 0.97 1.92 2.863(11) 163.9 1_455
N3 H3 N2 0.88 2.14 2.859(2) 137.7 2_566
N4 H4 O1B 0.89 2.39 3.219(15) 155.8 2_666
N4 H4 O1A 0.89 2.25 3.022(7) 145.5 2_666

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C10 C9 -170.9(2) . . . . ?
N3 N2 C3 C2 178.81(18) . . . . ?
N3 N2 C3 C4 -0.3(2) . . . . ?
N3 C5 C6 N4 85.2(3) . . . . ?
N3 C5 C4 C3 0.8(2) . . . . ?
N2 N3 C5 C6 178.96(19) . . . . ?
N2 N3 C5 C4 -1.1(3) . . . . ?
N2 C3 C2 N1 103.4(2) . . . . ?
N2 C3 C4 C5 -0.3(3) . . . . ?
N4 C7 C8 C9 -179.5(2) . . . 2_665 ?
H4 N4 C7 C8 -167.6 . . . . ?
H4 N4 C6 C5 -63.5 . . . . ?
C1 N1 C2 C3 66.6(2) . . . . ?
C1 C10 C9 C8 68.0(3) . . . 2_665 ?
C7 N4 C6 C5 59.2(3) . . . . ?
C5 N3 N2 C3 0.9(2) . . . . ?
C2 N1 C1 C10 175.39(19) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C6 N4 C7 C8 70.8(2) . . . . ?
C6 C5 C4 C3 -179.2(2) . . . . ?
C4 C5 C6 N4 -94.8(3) . . . . ?
C4 C3 C2 N1 -77.7(3) . . . . ?

_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_COMPOUND2
_database_code_depnum_ccdc_archive 'CCDC 892316'
_audit_update_record             
;
2015-11-14 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-01-06
_audit_creation_method           SHELXL-97
_shelxl_version_number           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C20 H34 Cu2 N8), 4(Cl O4), H2 O'
_chemical_formula_sum            'C40 H70 Cl4 Cu4 N16 O17'
_chemical_formula_weight         1443.08
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   23.5030(7)
_cell_length_b                   14.4620(4)
_cell_length_c                   17.1670(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7230(10)
_cell_angle_gamma                90
_cell_volume                     5713.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5800
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      26.022
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'

_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3225
_reflns_number_total             5033
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    Sir97
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1381P)²+9.3643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2247
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1Bb-H7Bb
 2.1 with sigma of 0.01
3. Rigid bond restraints
 C9, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C5B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2B, N4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl3, O33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4B, C2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O24B \\sim O23B \\sim O22B \\sim O21B \\sim Cl22: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
N2B \\sim C5B \\sim C4B: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N1 \\sim C2 \\sim C3: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C7B \\sim N3B \\sim C8B: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
N3B \\sim C5B \\sim C6B: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C7 \\sim C8 \\sim C9: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl1 \\sim O12 \\sim O11: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1 \\sim C10 \\sim N1: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C7B \\sim N3B \\sim C6B \\sim C5B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.1
5. Others
 Fixed Sof: O33(0.5) O34(0.5) O32(0.5) O1(0.5) H1c(0.5) H1d(0.5) O24(0.5)
 O23(0.5) O22(0.5) O21(0.5) Cl2(0.5) O24B(0.5) O23B(0.5) O22B(0.5) O21B(0.5)
 Cl22(0.5)
 Fixed X: Cl1(0)
 Fixed Z: Cl1(0.75)
6.a Free rotating group:
 O1(H1c,H1d)
6.b Ternary CH refined with riding coordinates:
 N4(H4), N1(H1), N4B(H4B), N3B(H3B)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C6(H6a,H6b), C7B(H7Ba,H7Bb), C2(H2a,H2b), C10(H10a,H10b),
 C8B(H8Ba,H8Bb), C9B(H9Ba,H9Bb), C10B(H10c,H10d), C6B(H6Ba,H6Bb), C1(H1a,H1b),
 C8(H8a,H8b), C2B(H2Ba,H2Bb), C9(H9a,H9b), C1B(H1Ba,H1Bb)
6.d Aromatic/amide H refined with riding coordinates:
 C4(H4a), C4B(H4Ba)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.00178(3) 0.12839(5) 0.54043(4) 0.0447(3) Uani 1 1 d . . . . .
Cu2 Cu 0.22179(4) 0.19427(6) 0.39372(5) 0.0599(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.1364(2) 0.7500 0.0629(7) Uani 1 2 d S TU P . .
N3 N 0.0620(2) -0.0451(4) 0.5099(3) 0.0478(13) Uani 1 1 d . . . . .
C7 C -0.0728(4) 0.3094(5) 0.5521(6) 0.077(2) Uani 1 1 d . U . . .
H7A H -0.0403 0.3296 0.5929 0.092 Uiso 1 1 calc R . . . .
H7B H -0.1082 0.3308 0.5671 0.092 Uiso 1 1 calc R . . . .
N2 N 0.0600(2) 0.0435(4) 0.5361(3) 0.0501(14) Uani 1 1 d . . . . .
C3 C 0.1144(3) 0.0680(5) 0.5688(4) 0.0546(17) Uani 1 1 d . U . . .
N4 N 0.0734(3) -0.2072(4) 0.4501(3) 0.0530(14) Uani 1 1 d . . . . .
H4 H 0.0805 -0.1903 0.3976 0.064 Uiso 1 1 calc R . . . .
N2B N 0.2139(3) 0.3148(4) 0.4373(4) 0.0646(17) Uani 1 1 d . U . . .
C6 C 0.1260(3) -0.1733(5) 0.5053(5) 0.0595(18) Uani 1 1 d . . . . .
H6A H 0.1594 -0.1777 0.4801 0.071 Uiso 1 1 calc R . . . .
H6B H 0.1336 -0.2110 0.5530 0.071 Uiso 1 1 calc R . . . .
N1B N 0.2321(3) 0.3525(4) 0.5092(4) 0.0625(16) Uani 1 1 d . . . . .
C4 C 0.1519(3) -0.0047(5) 0.5644(4) 0.0567(18) Uani 1 1 d . . . . .
H4A H 0.1919 -0.0063 0.5828 0.068 Uiso 1 1 calc R . . . .
N1 N 0.0680(3) 0.2163(4) 0.5780(4) 0.0663(16) Uani 1 1 d . U . . .
H1 H 0.0606 0.2569 0.6206 0.080 Uiso 1 1 calc R . . . .
C5 C 0.1168(3) -0.0738(5) 0.5268(4) 0.0487(16) Uani 1 1 d . . . . .
N4B N 0.2443(3) 0.0689(5) 0.3515(5) 0.084(2) Uani 1 1 d . U . . .
H4B H 0.2764 0.0839 0.3250 0.100 Uiso 1 1 calc R . . . .
C7B C 0.1242(5) 0.2014(8) 0.2395(7) 0.116(3) Uani 1 1 d . U . . .
H7BA H 0.1005 0.2464 0.2055 0.139 Uiso 1 1 calc R . . . .
H7BB H 0.1422 0.1620 0.2056 0.139 Uiso 1 1 calc DR . . . .
C2 C 0.1200(4) 0.1624(6) 0.6050(6) 0.076(2) Uani 1 1 d . U . . .
H2A H 0.1272 0.1570 0.6625 0.092 Uiso 1 1 calc R . . . .
H2B H 0.1529 0.1938 0.5909 0.092 Uiso 1 1 calc R . . . .
N3B N 0.1706(3) 0.2514(5) 0.2945(4) 0.0774(18) Uani 1 1 d . U . . .
H3B H 0.1990 0.2619 0.2607 0.093 Uiso 1 1 calc R . . . .
C3B C 0.2121(4) 0.4396(5) 0.5066(5) 0.067(2) Uani 1 1 d . . . . .
C5B C 0.1824(4) 0.3785(6) 0.3907(5) 0.080(2) Uani 1 1 d . U . . .
C10 C 0.0389(6) 0.3497(8) 0.4837(8) 0.111(3) Uani 1 1 d . U . . .
H10A H 0.0344 0.3831 0.5311 0.134 Uiso 1 1 calc R . . . .
H10B H 0.0547 0.3926 0.4502 0.134 Uiso 1 1 calc R . . . .
C8B C 0.0859(5) 0.1442(9) 0.2774(7) 0.110(3) Uani 1 1 d . U . . .
H8BA H 0.0609 0.1096 0.2356 0.132 Uiso 1 1 calc R . . . .
H8BB H 0.0611 0.1858 0.2998 0.132 Uiso 1 1 calc R . . . .
C9B C 0.1113(5) 0.0769(8) 0.3411(6) 0.098(3) Uani 1 1 d . . . . .
H9BA H 0.1371 0.1103 0.3830 0.117 Uiso 1 1 calc R . . . .
H9BB H 0.0799 0.0519 0.3637 0.117 Uiso 1 1 calc R . . . .
C10B C 0.1439(5) -0.0010(8) 0.3159(6) 0.109(4) Uani 1 1 d . . . . .
H10C H 0.1189 -0.0300 0.2705 0.130 Uiso 1 1 calc R . . . .
H10D H 0.1502 -0.0461 0.3586 0.130 Uiso 1 1 calc R . . . .
C6B C 0.1537(5) 0.3435(8) 0.3081(6) 0.104(3) Uani 1 1 d . U . . .
H6BA H 0.1118 0.3459 0.3025 0.125 Uiso 1 1 calc R . . . .
H6BB H 0.1642 0.3839 0.2682 0.125 Uiso 1 1 calc R . . . .
C1 C 0.0812(5) 0.2746(8) 0.5074(7) 0.102(3) Uani 1 1 d . U . . .
H1A H 0.1198 0.3009 0.5226 0.122 Uiso 1 1 calc R . . . .
H1B H 0.0808 0.2342 0.4622 0.122 Uiso 1 1 calc R . . . .
C8 C -0.0680(5) 0.3537(7) 0.4746(7) 0.105(3) Uani 1 1 d . U . . .
H8A H -0.1037 0.3424 0.4362 0.126 Uiso 1 1 calc R . . . .
H8B H -0.0642 0.4200 0.4824 0.126 Uiso 1 1 calc R . . . .
C2B C 0.2284(6) 0.4942(6) 0.5809(6) 0.113(4) Uani 1 1 d . U . . .
H2BA H 0.1942 0.5235 0.5931 0.136 Uiso 1 1 calc R . . . .
H2BB H 0.2558 0.5423 0.5740 0.136 Uiso 1 1 calc R . . . .
C4B C 0.1803(4) 0.4597(6) 0.4322(6) 0.076(2) Uani 1 1 d . U . . .
H4BA H 0.1617 0.5148 0.4142 0.092 Uiso 1 1 calc R . . . .
C9 C -0.0190(6) 0.3206(8) 0.4410(7) 0.110(3) Uani 1 1 d . U . . .
H9A H -0.0244 0.3421 0.3864 0.132 Uiso 1 1 calc R . . . .
H9B H -0.0201 0.2536 0.4397 0.132 Uiso 1 1 calc R . . . .
Cl3 Cl 0.5000 -0.0121(3) 0.2500 0.1021(12) Uani 1 2 d S TU P . .
O31 O 0.5000 -0.1112(8) 0.2500 0.128(4) Uani 1 2 d S T P . .
O33 O 0.4568(12) 0.0196(19) 0.1946(18) 0.161(11) Uani 0.5 1 d . U . . .
O34 O 0.511(3) 0.0224(17) 0.1801(11) 0.214(17) Uani 0.5 1 d . . . . .
O32 O 0.4429(17) 0.000(3) 0.256(6) 0.40(4) Uani 0.5 1 d . . . . .
O1 O 0.3715(8) 0.1109(12) 0.3173(8) 0.117(5) Uani 0.5 1 d . . . . .
H1C H 0.4008 0.1214 0.2966 0.176 Uiso 0.5 1 d G . . . .
H1D H 0.3461 0.1526 0.3031 0.176 Uiso 0.5 1 d G . . . .
O24 O 0.2892(5) 0.2465(12) 0.2545(7) 0.103(5) Uani 0.5 1 d . . . A 1
O23 O 0.2506(19) 0.147(2) 0.154(3) 0.186(18) Uani 0.5 1 d . . . A 1
O22 O 0.3324(11) 0.227(3) 0.1545(18) 0.171(12) Uani 0.5 1 d . U . A 1
O21 O 0.2356(19) 0.2961(18) 0.134(3) 0.27(3) Uani 0.5 1 d . . . A 1
Cl2 Cl 0.2781(9) 0.2286(12) 0.1682(12) 0.113(8) Uani 0.5 1 d . . . A 1
O24B O 0.2734(9) 0.187(2) 0.0780(19) 0.180(9) Uani 0.5 1 d . U . B 2
O23B O 0.275(3) 0.146(4) 0.187(3) 0.25(2) Uani 0.5 1 d . U . B 2
O22B O 0.3172(11) 0.2845(16) 0.150(2) 0.152(11) Uani 0.5 1 d . U . B 2
O21B O 0.2222(10) 0.279(2) 0.1452(13) 0.134(10) Uani 0.5 1 d . U . B 2
Cl22 Cl 0.2732(8) 0.2331(12) 0.1594(9) 0.092(6) Uani 0.5 1 d . U . B 2
O12 O 0.0023(3) 0.0801(5) 0.6831(3) 0.0810(17) Uani 1 1 d . U . . .
O11 O 0.0510(3) 0.1918(5) 0.7669(4) 0.092(2) Uani 1 1 d . U . . .
C1B C 0.2041(5) 0.0174(7) 0.2928(6) 0.097(3) Uani 1 1 d . . . . .
H1BA H 0.2216 -0.0415 0.2843 0.116 Uiso 1 1 calc R . . . .
H1BB H 0.1976 0.0510 0.2429 0.116 Uiso 1 1 calc DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.925(5) 5_556 ?
Cu1 N2 1.914(6) . ?
Cu1 N4 2.066(6) 5_556 ?
Cu1 N1 2.073(6) . ?
Cu2 N2B 1.920(6) . ?
Cu2 N1B 1.918(7) 7_556 ?
Cu2 N4B 2.061(7) . ?
Cu2 N3B 2.049(7) . ?
Cl1 O12 1.417(6) . ?
Cl1 O12 1.417(6) 2_556 ?
Cl1 O11 1.421(6) . ?
Cl1 O11 1.421(6) 2_556 ?
N3 Cu1 1.925(5) 5_556 ?
N3 N2 1.362(8) . ?
N3 C5 1.327(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N4 1.479(9) 5_556 ?
C7 C8 1.502(14) . ?
N2 C3 1.335(8) . ?
C3 C4 1.383(10) . ?
C3 C2 1.495(11) . ?
N4 Cu1 2.066(6) 5_556 ?
N4 C7 1.479(9) 5_556 ?
N4 H4 0.9800 . ?
N4 C6 1.481(9) . ?
N2B N1B 1.338(9) . ?
N2B C5B 1.339(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.512(10) . ?
N1B Cu2 1.918(7) 7_556 ?
N1B C3B 1.341(9) . ?
C4 H4A 0.9300 . ?
C4 C5 1.371(9) . ?
N1 H1 0.9800 . ?
N1 C2 1.444(11) . ?
N1 C1 1.557(12) . ?
N4B H4B 0.9800 . ?
N4B C2B 1.513(12) 7_556 ?
N4B C1B 1.442(12) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B N3B 1.479(13) . ?
C7B C8B 1.468(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N3B H3B 0.9800 . ?
N3B C6B 1.422(13) . ?
C3B C2B 1.483(12) . ?
C3B C4B 1.374(12) . ?
C5B C6B 1.528(13) . ?
C5B C4B 1.380(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C1 1.474(16) . ?
C10 C9 1.469(17) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.493(15) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.476(16) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B C1B 1.568(15) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.469(16) . ?
C2B N4B 1.513(12) 7_556 ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C4B H4BA 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
Cl3 O31 1.434(12) . ?
Cl3 O33 1.325(19) 2_655 ?
Cl3 O33 1.325(19) . ?
Cl3 O34 1.37(3) . ?
Cl3 O34 1.37(3) 2_655 ?
Cl3 O32 1.38(3) 2_655 ?
Cl3 O32 1.38(3) . ?
O33 O34 1.35(4) . ?
O33 O32 1.21(8) . ?
O34 O32 1.41(7) 2_655 ?
O32 O34 1.41(7) 2_655 ?
O1 H1C 0.8501 . ?
O1 H1D 0.8496 . ?
O24 Cl2 1.47(2) . ?
O23 Cl2 1.35(4) . ?
O22 Cl2 1.34(3) . ?
O21 Cl2 1.43(4) . ?
O24B Cl22 1.55(3) . ?
O23B Cl22 1.34(6) . ?
O22B Cl22 1.31(3) . ?
O21B Cl22 1.34(3) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 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
N3 Cu1 N4 81.0(2) 5_556 5_556 ?
N3 Cu1 N1 170.9(2) 5_556 . ?
N2 Cu1 N3 94.3(2) . 5_556 ?
N2 Cu1 N4 173.3(2) . 5_556 ?
N2 Cu1 N1 81.2(2) . . ?
N4 Cu1 N1 104.1(2) 5_556 . ?
N2B Cu2 N4B 170.8(3) . . ?
N2B Cu2 N3B 82.5(3) . . ?
N1B Cu2 N2B 93.7(3) 7_556 . ?
N1B Cu2 N4B 81.6(3) 7_556 . ?
N1B Cu2 N3B 176.0(3) 7_556 . ?
N3B Cu2 N4B 102.3(3) . . ?
O12 Cl1 O12 109.9(5) . 2_556 ?
O12 Cl1 O11 108.7(3) 2_556 2_556 ?
O12 Cl1 O11 109.1(4) . 2_556 ?
O12 Cl1 O11 109.1(4) 2_556 . ?
O12 Cl1 O11 108.7(3) . . ?
O11 Cl1 O11 111.3(6) 2_556 . ?
N2 N3 Cu1 131.7(4) . 5_556 ?
C5 N3 Cu1 119.6(4) . 5_556 ?
C5 N3 N2 108.7(5) . . ?
H7A C7 H7B 107.7 . . ?
N4 C7 H7A 108.8 5_556 . ?
N4 C7 H7B 108.8 5_556 . ?
N4 C7 C8 113.9(8) 5_556 . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N3 N2 Cu1 134.0(4) . . ?
C3 N2 Cu1 118.8(5) . . ?
C3 N2 N3 107.1(5) . . ?
N2 C3 C4 110.0(6) . . ?
N2 C3 C2 114.4(6) . . ?
C4 C3 C2 135.5(6) . . ?
Cu1 N4 H4 103.2 5_556 . ?
C7 N4 Cu1 123.3(5) 5_556 5_556 ?
C7 N4 H4 103.2 5_556 . ?
C7 N4 C6 110.4(6) 5_556 . ?
C6 N4 Cu1 110.8(4) . 5_556 ?
C6 N4 H4 103.2 . . ?
N1B N2B Cu2 133.7(5) . . ?
N1B N2B C5B 107.7(6) . . ?
C5B N2B Cu2 118.5(6) . . ?
N4 C6 H6A 109.8 . . ?
N4 C6 H6B 109.8 . . ?
N4 C6 C5 109.2(6) . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
N2B N1B Cu2 132.5(5) . 7_556 ?
N2B N1B C3B 108.0(6) . . ?
C3B N1B Cu2 119.5(6) . 7_556 ?
C3 C4 H4A 127.7 . . ?
C5 C4 C3 104.5(6) . . ?
C5 C4 H4A 127.7 . . ?
Cu1 N1 H1 110.5 . . ?
C2 N1 Cu1 109.4(5) . . ?
C2 N1 H1 110.5 . . ?
C2 N1 C1 104.7(7) . . ?
C1 N1 Cu1 111.1(6) . . ?
C1 N1 H1 110.5 . . ?
N3 C5 C6 115.2(6) . . ?
N3 C5 C4 109.8(6) . . ?
C4 C5 C6 135.0(6) . . ?
Cu2 N4B H4B 104.2 . . ?
C2B N4B Cu2 111.1(5) 7_556 . ?
C2B N4B H4B 104.2 7_556 . ?
C1B N4B Cu2 121.4(6) . . ?
C1B N4B H4B 104.2 . . ?
C1B N4B C2B 109.9(7) . 7_556 ?
H7BA C7B H7BB 107.5 . . ?
N3B C7B H7BA 108.4 . . ?
N3B C7B H7BB 108.4 . . ?
C8B C7B H7BA 108.4 . . ?
C8B C7B H7BB 108.4 . . ?
C8B C7B N3B 115.5(9) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N1 C2 C3 111.3(6) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
Cu2 N3B H3B 101.5 . . ?
C7B N3B Cu2 124.5(6) . . ?
C7B N3B H3B 101.5 . . ?
C6B N3B Cu2 112.2(6) . . ?
C6B N3B C7B 111.6(8) . . ?
C6B N3B H3B 101.5 . . ?
N1B C3B C2B 116.4(8) . . ?
N1B C3B C4B 110.5(7) . . ?
C4B C3B C2B 133.1(8) . . ?
N2B C5B C6B 114.4(8) . . ?
N2B C5B C4B 110.6(8) . . ?
C4B C5B C6B 134.8(8) . . ?
H10A C10 H10B 107.5 . . ?
C1 C10 H10A 108.4 . . ?
C1 C10 H10B 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C9 C10 C1 115.5(10) . . ?
C7B C8B H8BA 107.3 . . ?
C7B C8B H8BB 107.3 . . ?
C7B C8B C9B 120.2(9) . . ?
H8BA C8B H8BB 106.9 . . ?
C9B C8B H8BA 107.3 . . ?
C9B C8B H8BB 107.3 . . ?
C8B C9B H9BA 108.3 . . ?
C8B C9B H9BB 108.3 . . ?
H9BA C9B H9BB 107.4 . . ?
C10B C9B C8B 115.9(9) . . ?
C10B C9B H9BA 108.3 . . ?
C10B C9B H9BB 108.3 . . ?
C9B C10B H10C 107.4 . . ?
C9B C10B H10D 107.4 . . ?
C9B C10B C1B 119.6(9) . . ?
H10C C10B H10D 107.0 . . ?
C1B C10B H10C 107.4 . . ?
C1B C10B H10D 107.4 . . ?
N3B C6B C5B 112.1(8) . . ?
N3B C6B H6BA 109.2 . . ?
N3B C6B H6BB 109.2 . . ?
C5B C6B H6BA 109.2 . . ?
C5B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C10 C1 N1 112.6(8) . . ?
C10 C1 H1A 109.1 . . ?
C10 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.5(9) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
N4B C2B H2BA 109.8 7_556 . ?
N4B C2B H2BB 109.8 7_556 . ?
C3B C2B N4B 109.5(7) . 7_556 ?
C3B C2B H2BA 109.8 . . ?
C3B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.2 . . ?
C3B C4B C5B 103.3(7) . . ?
C3B C4B H4BA 128.4 . . ?
C5B C4B H4BA 128.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C8 C9 C10 115.5(11) . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
O33 Cl3 O31 110.2(13) 2_655 . ?
O33 Cl3 O31 110.2(13) . . ?
O33 Cl3 O33 140(3) . 2_655 ?
O33 Cl3 O34 104.3(17) . 2_655 ?
O33 Cl3 O34 60.1(17) . . ?
O33 Cl3 O34 104.3(17) 2_655 . ?
O33 Cl3 O34 60.2(17) 2_655 2_655 ?
O33 Cl3 O32 121(3) . 2_655 ?
O33 Cl3 O32 53(4) 2_655 2_655 ?
O33 Cl3 O32 53(4) . . ?
O33 Cl3 O32 121(3) 2_655 . ?
O34 Cl3 O31 111.3(13) . . ?
O34 Cl3 O31 111.3(13) 2_655 . ?
O34 Cl3 O34 137(3) . 2_655 ?
O34 Cl3 O32 62(3) 2_655 . ?
O34 Cl3 O32 113(3) . . ?
O34 Cl3 O32 113(3) 2_655 2_655 ?
O34 Cl3 O32 62(3) . 2_655 ?
O32 Cl3 O31 97.0(15) . . ?
O32 Cl3 O31 97.0(15) 2_655 . ?
O32 Cl3 O32 166(3) . 2_655 ?
Cl3 O33 O34 61.7(12) . . ?
O32 O33 Cl3 66(3) . . ?
O32 O33 O34 127(3) . . ?
Cl3 O34 O32 59(2) . 2_655 ?
O33 O34 Cl3 58.1(18) . . ?
O33 O34 O32 117(4) . 2_655 ?
Cl3 O32 O34 59(2) . 2_655 ?
O33 O32 Cl3 61.2(19) . . ?
O33 O32 O34 109(3) . 2_655 ?
H1C O1 H1D 109.5 . . ?
O23 Cl2 O24 109(3) . . ?
O23 Cl2 O21 105(3) . . ?
O22 Cl2 O24 101.5(19) . . ?
O22 Cl2 O23 113(3) . . ?
O22 Cl2 O21 123(3) . . ?
O21 Cl2 O24 105(2) . . ?
O23B Cl22 O24B 85(3) . . ?
O23B Cl22 O21B 119(3) . . ?
O22B Cl22 O24B 89.0(19) . . ?
O22B Cl22 O23B 127(3) . . ?
O22B Cl22 O21B 113(2) . . ?
O21B Cl22 O24B 102.2(17) . . ?
N4B C1B C10B 114.1(8) . . ?
N4B C1B H1BA 108.7 . . ?
N4B C1B H1BB 108.7 . . ?
C10B C1B H1BA 108.7 . . ?
C10B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?

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
N4 H4 O11 0.98 2.21 3.090(8) 148.6 6
N1 H1 O1 0.98 2.58 3.23(2) 124.3 7_556
N3B H3B O24 0.98 2.16 3.004(15) 143.9 .
N3B H3B Cl2 0.98 2.72 3.66(2) 161.0 .
N3B H3B O21B 0.98 2.18 3.08(2) 152.1 .
O1 H1C O32 0.85 2.20 2.69(4) 116.3 .
O1 H1D O24 0.85 1.97 2.81(2) 171.7 .
O1 H1D O23B 0.85 2.33 2.89(5) 124.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 N2 Cu1 2.6(9) 5_556 . . . ?
Cu1 N3 N2 C3 178.0(5) 5_556 . . . ?
Cu1 N3 C5 C6 -1.2(8) 5_556 . . . ?
Cu1 N3 C5 C4 -178.1(5) 5_556 . . . ?
Cu1 N2 C3 C4 175.9(5) . . . . ?
Cu1 N2 C3 C2 -0.6(9) . . . . ?
Cu1 N4 C6 C5 -21.7(7) 5_556 . . . ?
Cu1 N1 C2 C3 23.2(8) . . . . ?
Cu1 N1 C1 C10 75.3(10) . . . . ?
Cu2 N2B N1B Cu2 2.4(12) . . . 7_556 ?
Cu2 N2B N1B C3B -177.9(6) . . . . ?
Cu2 N2B C5B C6B 3.1(11) . . . . ?
Cu2 N2B C5B C4B 178.5(6) . . . . ?
Cu2 N1B C3B C2B 0.6(11) 7_556 . . . ?
Cu2 N1B C3B C4B 179.9(6) 7_556 . . . ?
Cu2 N4B C1B C10B -53.6(11) . . . . ?
Cu2 N3B C6B C5B 5.0(12) . . . . ?
N3 N2 C3 C4 -0.4(8) . . . . ?
N3 N2 C3 C2 -176.9(6) . . . . ?
C7 N4 C6 C5 -162.0(6) 5_556 . . . ?
C7 C8 C9 C10 -70.8(12) . . . . ?
N2 N3 C5 C6 176.9(6) . . . . ?
N2 N3 C5 C4 0.0(8) . . . . ?
N2 C3 C4 C5 0.3(8) . . . . ?
N2 C3 C2 N1 -15.9(10) . . . . ?
C3 C4 C5 N3 -0.2(8) . . . . ?
C3 C4 C5 C6 -176.2(8) . . . . ?
N4 C7 C8 C9 -53.1(13) 5_556 . . . ?
N4 C6 C5 N3 15.6(8) . . . . ?
N4 C6 C5 C4 -168.5(8) . . . . ?
N2B N1B C3B C2B -179.2(9) . . . . ?
N2B N1B C3B C4B 0.2(9) . . . . ?
N2B C5B C6B N3B -5.3(14) . . . . ?
N2B C5B C4B C3B -0.5(11) . . . . ?
N1B N2B C5B C6B -174.8(8) . . . . ?
N1B N2B C5B C4B 0.6(10) . . . . ?
N1B C3B C2B N4B -10.4(13) . . . 7_556 ?
N1B C3B C4B C5B 0.2(10) . . . . ?
C4 C3 C2 N1 168.8(8) . . . . ?
C5 N3 N2 Cu1 -175.2(5) . . . . ?
C5 N3 N2 C3 0.2(7) . . . . ?
C7B N3B C6B C5B 150.0(10) . . . . ?
C7B C8B C9B C10B -65.7(15) . . . . ?
C2 C3 C4 C5 175.8(9) . . . . ?
C2 N1 C1 C10 -166.7(9) . . . . ?
N3B C7B C8B C9B -50.3(16) . . . . ?
C5B N2B N1B Cu2 179.8(6) . . . 7_556 ?
C5B N2B N1B C3B -0.5(9) . . . . ?
C8B C7B N3B Cu2 44.5(12) . . . . ?
C8B C7B N3B C6B -95.5(11) . . . . ?
C8B C9B C10B C1B 70.2(13) . . . . ?
C9B C10B C1B N4B 51.4(13) . . . . ?
C6B C5B C4B C3B 173.6(12) . . . . ?
C1 N1 C2 C3 -95.9(8) . . . . ?
C1 C10 C9 C8 126.5(11) . . . . ?
C2B N4B C1B C10B 78.4(11) 7_556 . . . ?
C2B C3B C4B C5B 179.4(11) . . . . ?
C4B C3B C2B N4B 170.5(9) . . . 7_556 ?
C4B C5B C6B N3B -179.2(10) . . . . ?
C9 C10 C1 N1 -73.1(13) . . . . ?
Cl3 O33 O34 O32 -8(3) . . . 2_655 ?
Cl3 O33 O32 O34 36(3) . . . 2_655 ?
O31 Cl3 O33 O34 -103.6(16) . . . . ?
O31 Cl3 O33 O32 83(2) . . . . ?
O31 Cl3 O34 O33 102(2) . . . . ?
O31 Cl3 O34 O32 -86(3) . . . 2_655 ?
O31 Cl3 O32 O33 -110(2) . . . . ?
O31 Cl3 O32 O34 110(2) . . . 2_655 ?
O33 Cl3 O33 O34 76.4(16) 2_655 . . . ?
O33 Cl3 O33 O32 -97(2) 2_655 . . . ?
O33 Cl3 O34 O33 -139(3) 2_655 . . . ?
O33 Cl3 O34 O32 32(3) 2_655 . . 2_655 ?
O33 Cl3 O34 O32 172(4) . . . 2_655 ?
O33 Cl3 O32 O33 131(4) 2_655 . . . ?
O33 Cl3 O32 O34 -139(3) . . . 2_655 ?
O33 Cl3 O32 O34 -8(4) 2_655 . . 2_655 ?
O34 Cl3 O33 O34 137(3) 2_655 . . . ?
O34 Cl3 O33 O32 -173(3) . . . . ?
O34 Cl3 O33 O32 -36(3) 2_655 . . . ?
O34 Cl3 O34 O33 -78(2) 2_655 . . . ?
O34 Cl3 O34 O32 94(3) 2_655 . . 2_655 ?
O34 Cl3 O32 O33 7(3) . . . . ?
O34 Cl3 O32 O33 139(3) 2_655 . . . ?
O34 Cl3 O32 O34 -133(3) . . . 2_655 ?
O34 O33 O32 Cl3 -8(3) . . . . ?
O34 O33 O32 O34 28(5) . . . 2_655 ?
O32 Cl3 O33 O34 173(3) . . . . ?
O32 Cl3 O33 O34 8(4) 2_655 . . . ?
O32 Cl3 O33 O32 -165(4) 2_655 . . . ?
O32 Cl3 O34 O33 -172(4) 2_655 . . . ?
O32 Cl3 O34 O33 -6(3) . . . . ?
O32 Cl3 O34 O32 166(3) . . . 2_655 ?
O32 Cl3 O32 O33 70(2) 2_655 . . . ?
O32 Cl3 O32 O34 -69.6(19) 2_655 . . 2_655 ?
O32 O33 O34 Cl3 8(3) . . . . ?
O32 O33 O34 O32 0(6) . . . 2_655 ?

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1468807'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2016-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C20 H34 Cu2 N8), 2(C40 H71 Cu4 N16 O2), 12(Cl O4), 9(H2 O)'
_chemical_formula_sum            'C120 H228 Cl12 Cu12 N48 O61'
_chemical_formula_weight         4507.37
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   28.221(3)
_cell_length_b                   24.265(10)
_cell_length_c                   12.8478(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8798(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    1702
_cell_measurement_theta_min      3.1760
_cell_measurement_theta_max      22.4770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_min  0.32091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.618
_oxdiff_exptl_absorpt_empirical_full_max 2.439
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.1579
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24182
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      120.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0267
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2642
_reflns_number_total             7911
_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_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7911
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.2546
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.038
_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)+(0.1428P)²+4.3115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.3457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C11-C10
 1.48 with sigma of 0.01
 C10-C9
 1.45 with sigma of 0.01
 C9-N4
 1.43 with sigma of 0.01
 H1D-O1
 0.85 with sigma of 0.01
 H1C-O1
 0.85 with sigma of 0.01
 H4C-O11_$1
 2.37 with sigma of 0.01
 C31_$1-N12_$1
 1.55 with sigma of 0.01
 H4D-H31A
 2.19 with sigma of 0.01
 H31A-H4C
 2.19 with sigma of 0.01
 H4C-H25A_$1
 2.18 with sigma of 0.01
 H3C-O23
 2.55 with sigma of 0.01
 H3C-H12
 2.19 with sigma of 0.01
 C32-C33
 1.45 with sigma of 0.01
 H19A-H4BB
 2.2 with sigma of 0.01
 O31-O34 \\sim O31-O33 \\sim O31-O36 \\sim O34-O33 \\sim O34-O36 \\sim O33-O36
 with sigma of 0.02
 Cl3-O34 \\sim Cl3-O31 \\sim Cl3-O33 \\sim Cl3-O36
 with sigma of 0.02
 Cl3-O35 \\sim Cl3-O32 \\sim Cl3-O37
 with sigma of 0.02
3. Rigid bond restraints
 C10, C11, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu3, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu1, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N9, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N6) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.1
Uanis(C1) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.05
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.1
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O34) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.04
Uanis(O33) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.1
Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: H9B(0.5) O3(0.75) H3C(0.75) H3D(0.75) O4B(0.66666) H4BA(0.66666)
 H4BB(0.66666) H1C(0.5) H1D(0.5) O4(0.33333) H4C(0.33333) H4D(0.33333) O37(0.5)
 O35(0.5) O33(0.5) O36(0.5) O32(0.5) O34(0.5)
6.a Free rotating group:
 O3(H3C,H3D), O4B(H4BA,H4BB), O4(H4C,H4D)
6.b Rotating group:
 O2(H2A,H2B)
6.c Rotating group with stretchable bonds:
 O1(H1C,H1D)
6.d Ternary CH refined with riding coordinates:
 N9(H9), N5(H5), N8(H8), N4(H4), N1(H1), N12(H12)
6.e Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C21(H21A,H21B), C14(H14A,H14B), C13(H13A,H13B), C1(H1A,H1B),
 C12(H12A,H12B), C22(H22A,H22B), C2(H2C,H2D), C24(H24A,H24B), C15(H15A,H15B),
 C10(H10A,H10B), C23(H23A,H23B), C19(H19A,H19B), C4(H4A,H4B), C20(H20A,H20B),
 C3(H3A,H3B), C30(H30A,H30B), C25(H25A,H25B), C11(H11A,H11B), C9(H9A,H9B),
 C8(H8A,H8B), C33(H33A,H33B), C31(H31A,H31B), C32(H32A,H32B)
6.f Aromatic/amide H refined with riding coordinates:
 C28(H28), C17(H17), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.68525(8) 0.7500 1.18308(14) 0.1096(13) Uani 1 2 d S TU P . .
Cu2 Cu 0.55051(5) 0.39865(10) 0.84311(12) 0.1122(10) Uani 1 1 d . . . . .
Cu1 Cu 0.60236(6) 0.40416(12) 0.56133(12) 0.1291(11) Uani 1 1 d . U . . .
Cu4 Cu 0.66744(8) 0.7500 0.87528(15) 0.1172(14) Uani 1 2 d S T P . .
Cl3 Cl 0.53262(16) 0.5435(3) 0.8422(4) 0.136(3) Uani 1 1 d D . . . .
Cl2 Cl 0.7759(2) 0.7500 0.6847(4) 0.147(4) Uani 1 2 d S TU P . .
Cl1 Cl 0.5800(2) 0.7500 1.3949(4) 0.177(5) Uani 1 2 d S T P . .
Cl4 Cl 0.8288(2) 0.5246(4) 0.7545(4) 0.148(2) Uani 1 1 d . . . . .
N10 N 0.6816(4) 0.6914(7) 1.0819(7) 0.095(4) Uani 1 1 d . U . . .
N6 N 0.6135(3) 0.4039(5) 0.7943(7) 0.088(4) Uani 1 1 d . U . . .
N11 N 0.6748(4) 0.6911(8) 0.9748(8) 0.105(6) Uani 1 1 d . . . . .
O41 O 0.8268(7) 0.5797(8) 0.7534(10) 0.183(8) Uani 1 1 d . . . . .
N9 N 0.6847(4) 0.6840(7) 1.2838(7) 0.107(5) Uani 1 1 d . U . . .
H9 H 0.6517 0.6836 1.3080 0.128 Uiso 1 1 calc R . . . .
O21 O 0.7550(5) 0.7500 0.7786(9) 0.154(8) Uani 1 2 d S T P . .
N7 N 0.6321(4) 0.4060(6) 0.6964(7) 0.109(5) Uani 1 1 d . . . . .
N5 N 0.5842(4) 0.4048(6) 0.9849(8) 0.094(4) Uani 1 1 d . U . . .
H5 H 0.5663 0.4317 1.0259 0.113 Uiso 1 1 calc R . . . .
N2 N 0.5389(4) 0.3971(7) 0.6121(9) 0.135(6) Uani 1 1 d . . . . .
N3 N 0.5209(3) 0.3924(7) 0.7062(8) 0.133(6) Uani 1 1 d . . . . .
N8 N 0.6729(4) 0.4060(7) 0.5124(9) 0.112(5) Uani 1 1 d . U . . .
H8 H 0.6746 0.4302 0.4514 0.134 Uiso 1 1 calc R . . . .
C26 C 0.6884(5) 0.6321(9) 1.2298(10) 0.126(7) Uani 1 1 d . U . . .
H26A H 0.6656 0.6063 1.2585 0.152 Uiso 1 1 calc R . . . .
H26B H 0.7199 0.6169 1.2402 0.152 Uiso 1 1 calc R . . . .
C16 C 0.6479(4) 0.4244(8) 0.8587(10) 0.102(6) Uani 1 1 d . . . . .
C18 C 0.6766(4) 0.4231(9) 0.7012(10) 0.115(7) Uani 1 1 d . . . . .
C21 C 0.6818(4) 0.3049(7) 0.5514(10) 0.093(4) Uani 1 1 d . U . . .
H21A H 0.6485 0.3044 0.5701 0.111 Uiso 1 1 calc R . . . .
H21B H 0.7001 0.3096 0.6147 0.111 Uiso 1 1 calc R . . . .
C14 C 0.5845(5) 0.3518(7) 1.0471(9) 0.091(5) Uani 1 1 d . U . . .
H14A H 0.5526 0.3444 1.0711 0.110 Uiso 1 1 calc R . . . .
H14B H 0.6043 0.3569 1.1081 0.110 Uiso 1 1 calc R . . . .
C29 C 0.6685(5) 0.6407(11) 0.9458(12) 0.110(8) Uani 1 1 d . U . . .
O2 O 0.5978(4) 0.5013(6) 0.5635(8) 0.156(4) Uani 1 1 d . U . . .
H2A H 0.6200 0.5162 0.5240 0.234 Uiso 1 1 d GR . . . .
H2B H 0.6015 0.5143 0.6272 0.234 Uiso 1 1 d GR . . . .
N4 N 0.4819(4) 0.3970(8) 0.8902(10) 0.159(7) Uani 1 1 d D U . . .
H4 H 0.4792 0.4283 0.9380 0.191 Uiso 1 1 calc R . . . .
C27 C 0.6792(5) 0.6392(10) 1.1139(11) 0.113(7) Uani 1 1 d . . . . .
C13 C 0.6023(4) 0.3020(6) 0.9874(8) 0.086(4) Uani 1 1 d . U . . .
H13A H 0.5870 0.3004 0.9199 0.103 Uiso 1 1 calc R . . . .
H13B H 0.6362 0.3051 0.9764 0.103 Uiso 1 1 calc R . . . .
N1 N 0.5670(4) 0.4044(7) 0.4160(10) 0.127(6) Uani 1 1 d . U . . .
H1 H 0.5815 0.4339 0.3748 0.153 Uiso 1 1 calc R . . . .
C1 C 0.5652(8) 0.2500 0.3595(18) 0.106(7) Uani 1 2 d S TU P . .
H1A H 0.5975 0.2500 0.3339 0.128 Uiso 1 2 calc RS T P . .
H1B H 0.5448 0.2500 0.2988 0.128 Uiso 1 2 calc RS T P . .
C12 C 0.5917(6) 0.2500 1.0477(11) 0.084(6) Uani 1 2 d S TU P . .
H12A H 0.5585 0.2500 1.0672 0.100 Uiso 1 2 calc RS T P . .
H12B H 0.6102 0.2500 1.1112 0.100 Uiso 1 2 calc RS T P . .
C28 C 0.6725(5) 0.6046(9) 1.0309(11) 0.113(7) Uani 1 1 d . . . . .
H28 H 0.6709 0.5663 1.0310 0.136 Uiso 1 1 calc R . . . .
C22 C 0.6950(7) 0.2500 0.5002(17) 0.112(6) Uani 1 2 d S TU P . .
H22A H 0.6811 0.2500 0.4312 0.134 Uiso 1 2 calc RS T P . .
H22B H 0.7291 0.2500 0.4910 0.134 Uiso 1 2 calc RS T P . .
C2 C 0.5578(5) 0.3043(7) 0.4129(11) 0.101(4) Uani 1 1 d . U . . .
H2C H 0.5245 0.3076 0.4302 0.121 Uiso 1 1 calc R . . . .
H2D H 0.5753 0.3038 0.4779 0.121 Uiso 1 1 calc R . . . .
C24 C 0.7645(5) 0.6958(6) 1.3652(9) 0.086(4) Uani 1 1 d . U . . .
H24A H 0.7804 0.6943 1.4321 0.103 Uiso 1 1 calc R . . . .
H24B H 0.7778 0.6667 1.3227 0.103 Uiso 1 1 calc R . . . .
O44 O 0.7997(5) 0.5044(8) 0.6757(9) 0.216(9) Uani 1 1 d . . . . .
C17 C 0.6871(4) 0.4386(7) 0.8013(11) 0.093(5) Uani 1 1 d . U . . .
H17 H 0.7148 0.4551 0.8251 0.111 Uiso 1 1 calc R . . . .
C5 C 0.5031(5) 0.4094(8) 0.5466(10) 0.127(7) Uani 1 1 d . U . . .
C15 C 0.6330(5) 0.4279(7) 0.9722(9) 0.105(6) Uani 1 1 d . U . . .
H15A H 0.6552 0.4073 1.0150 0.126 Uiso 1 1 calc R . . . .
H15B H 0.6335 0.4660 0.9948 0.126 Uiso 1 1 calc R . . . .
C10 C 0.4695(8) 0.2980(8) 0.9021(14) 0.172(10) Uani 1 1 d D U . . .
H10A H 0.5029 0.2913 0.8896 0.207 Uiso 1 1 calc R . . . .
H10B H 0.4539 0.2989 0.8348 0.207 Uiso 1 1 calc R . . . .
O12 O 0.5319(5) 0.7500 1.4162(14) 0.212(11) Uani 1 2 d S TU P . .
C23 C 0.7774(7) 0.7500 1.3149(14) 0.084(5) Uani 1 2 d S TU P . .
H23A H 0.8115 0.7500 1.3055 0.100 Uiso 1 2 calc RS T P . .
H23B H 0.7635 0.7500 1.2458 0.100 Uiso 1 2 calc RS T P . .
C7 C 0.4739(5) 0.4066(8) 0.7039(11) 0.117(7) Uani 1 1 d . U . . .
N12 N 0.6635(5) 0.6834(9) 0.7772(8) 0.150(7) Uani 1 1 d D . . . .
H12 H 0.6961 0.6807 0.7514 0.180 Uiso 1 1 calc DR . . . .
C19 C 0.7014(5) 0.4321(9) 0.5968(11) 0.140(8) Uani 1 1 d . U . . .
H19A H 0.7047 0.4713 0.5835 0.169 Uiso 1 1 calc DR . . . .
H19B H 0.7328 0.4159 0.5987 0.169 Uiso 1 1 calc R . . . .
C4 C 0.5175(5) 0.4215(9) 0.4360(11) 0.148(8) Uani 1 1 d . . . . .
H4A H 0.4965 0.4021 0.3887 0.177 Uiso 1 1 calc R . . . .
H4B H 0.5143 0.4607 0.4228 0.177 Uiso 1 1 calc R . . . .
C20 C 0.6910(6) 0.3515(9) 0.4811(11) 0.117(5) Uani 1 1 d . U . . .
H20A H 0.6775 0.3425 0.4137 0.140 Uiso 1 1 calc R . . . .
H20B H 0.7250 0.3545 0.4719 0.140 Uiso 1 1 calc R . . . .
C6 C 0.4609(4) 0.4159(8) 0.6020(12) 0.129(7) Uani 1 1 d . U . . .
H6 H 0.4310 0.4245 0.5761 0.155 Uiso 1 1 calc R . . . .
C3 C 0.5719(6) 0.3536(10) 0.3545(13) 0.131(6) Uani 1 1 d . U . . .
H3A H 0.5525 0.3565 0.2925 0.157 Uiso 1 1 calc R . . . .
H3B H 0.6046 0.3497 0.3325 0.157 Uiso 1 1 calc R . . . .
C30 C 0.6583(6) 0.6333(10) 0.8327(11) 0.140(9) Uani 1 1 d . . . . .
H30A H 0.6797 0.6059 0.8041 0.168 Uiso 1 1 calc R . . . .
H30B H 0.6262 0.6198 0.8242 0.168 Uiso 1 1 calc R . . . .
C25 C 0.7119(6) 0.6819(9) 1.3838(9) 0.142(8) Uani 1 1 d . . . . .
H25A H 0.7093 0.6453 1.4138 0.170 Uiso 1 1 calc DR . . . .
H25B H 0.6984 0.7080 1.4328 0.170 Uiso 1 1 calc R . . . .
C11 C 0.4500(11) 0.2500 0.962(2) 0.161(11) Uani 1 2 d DS TU P . .
H11A H 0.4614 0.2500 1.0335 0.194 Uiso 1 2 calc RS T P . .
H11B H 0.4157 0.2500 0.9622 0.194 Uiso 1 2 calc RS T P . .
C9 C 0.4648(7) 0.3517(7) 0.9485(16) 0.157(8) Uani 1 1 d D U . . .
H9A H 0.4315 0.3580 0.9630 0.189 Uiso 1 1 calc R . . . .
H9B H 0.4813 0.3513 1.0148 0.189 Uiso 0.5 1 calc R . . . .
C8 C 0.4489(5) 0.4106(9) 0.8045(11) 0.157(10) Uani 1 1 d . U . . .
H8A H 0.4223 0.3853 0.8052 0.188 Uiso 1 1 calc R . . . .
H8B H 0.4368 0.4477 0.8137 0.188 Uiso 1 1 calc R . . . .
O43 O 0.7979(7) 0.5139(8) 0.8496(10) 0.244(9) Uani 1 1 d . . . . .
O3 O 0.7418(7) 0.6058(9) 0.6208(15) 0.187(9) Uani 0.75 1 d . . . . .
H3C H 0.7463 0.6248 0.6753 0.281 Uiso 0.75 1 d DG . . . .
H3D H 0.7412 0.5718 0.6365 0.281 Uiso 0.75 1 d G . . . .
O4B O 0.6775(9) 0.5657(11) 0.5014(15) 0.170(9) Uani 0.6667 1 d . . . A 1
H4BA H 0.6934 0.5772 0.5531 0.255 Uiso 0.6667 1 d G . . A 1
H4BB H 0.6919 0.5389 0.4729 0.255 Uiso 0.6667 1 d DG . . A 1
O42 O 0.8660(7) 0.5002(10) 0.784(2) 0.357(18) Uani 1 1 d . U . . .
O23 O 0.8016(7) 0.7072(9) 0.656(2) 0.317(14) Uani 1 1 d D U . . .
O22 O 0.7332(9) 0.7500 0.6193(14) 0.296(14) Uani 1 2 d S TU P . .
O1 O 0.5584(11) 0.2500 0.700(2) 0.304(16) Uani 1 2 d DS TU P . .
H1C H 0.5727(11) 0.2244(2) 0.733(2) 0.456 Uiso 0.5 1 d DGR . . . .
H1D H 0.5320(11) 0.23924(9) 0.676(2) 0.456 Uiso 0.5 1 d DGR . . . .
O13 O 0.5922(6) 0.7500 1.2902(11) 0.252(15) Uani 1 2 d S T P . .
O11 O 0.6054(6) 0.7036(8) 1.4463(12) 0.239(10) Uani 1 1 d D . . . .
C33 C 0.5684(12) 0.7500 0.745(3) 0.22(3) Uani 1 2 d DS TU P . .
H33A H 0.5341 0.7500 0.7494 0.267 Uiso 1 2 calc RS T P . .
H33B H 0.5799 0.7500 0.8161 0.267 Uiso 1 2 calc RS T P . .
C31 C 0.6345(8) 0.6813(11) 0.6758(10) 0.189(10) Uani 1 1 d D U . . .
H31A H 0.6360 0.6446 0.6457 0.227 Uiso 1 1 calc DR . . . .
H31B H 0.6472 0.7073 0.6256 0.227 Uiso 1 1 calc R . . . .
C32 C 0.5809(10) 0.6967(11) 0.704(2) 0.243(17) Uani 1 1 d D U . . .
H32A H 0.5625 0.6915 0.6406 0.292 Uiso 1 1 calc R . . . .
H32B H 0.5699 0.6694 0.7532 0.292 Uiso 1 1 calc R . . . .
O4 O 0.6468(12) 0.602(2) 0.541(3) 0.19(2) Uani 0.3333 1 d . U . B 2
H4C H 0.6429 0.6182 0.4838 0.289 Uiso 0.3333 1 d DG . . B 2
H4D H 0.6746 0.5880 0.5435 0.289 Uiso 0.3333 1 d DG . . B 2
O37 O 0.5542(9) 0.5361(13) 0.7463(15) 0.099(8) Uani 0.5 1 d D U . C 1
O35 O 0.5548(15) 0.5090(16) 0.914(2) 0.195(16) Uani 0.5 1 d D U . C 1
O31 O 0.4854(5) 0.5399(8) 0.8654(15) 0.257(10) Uani 1 1 d D . . . .
O33 O 0.5404(9) 0.5934(9) 0.7851(16) 0.186(16) Uani 0.5 1 d D U . C 2
O36 O 0.5449(6) 0.4997(9) 0.7721(17) 0.111(9) Uani 0.5 1 d D . . C 2
O32 O 0.5293(14) 0.5989(11) 0.872(3) 0.202(17) Uani 0.5 1 d D U . C 1
O34 O 0.5633(8) 0.5434(10) 0.9263(15) 0.153(14) Uani 0.5 1 d D U . C 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
Cu3 N10 1.930(14) . ?
Cu3 N10 1.930(14) 7_575 ?
Cu3 N9 2.060(14) 7_575 ?
Cu3 N9 2.060(14) . ?
Cu2 N6 1.888(9) . ?
Cu2 N5 2.061(10) . ?
Cu2 N3 1.953(10) . ?
Cu2 N4 2.029(12) . ?
Cu1 N7 1.929(10) . ?
Cu1 N2 1.915(11) . ?
Cu1 N8 2.087(12) . ?
Cu1 O2 2.360(14) . ?
Cu1 N1 2.116(12) . ?
Cu4 N11 1.930(16) . ?
Cu4 N11 1.930(16) 7_575 ?
Cu4 N12 2.052(17) 7_575 ?
Cu4 N12 2.052(17) . ?
Cl3 O37 1.39(2) . ?
Cl3 O35 1.39(2) . ?
Cl3 O31 1.370(14) . ?
Cl3 O33 1.432(16) . ?
Cl3 O36 1.436(16) . ?
Cl3 O32 1.40(2) . ?
Cl3 O34 1.386(17) . ?
Cl2 O21 1.344(13) . ?
Cl2 O23 1.319(19) 7_575 ?
Cl2 O23 1.319(18) . ?
Cl2 O22 1.47(2) . ?
Cl1 O12 1.383(15) . ?
Cl1 O13 1.388(15) . ?
Cl1 O11 1.490(17) 7_575 ?
Cl1 O11 1.490(17) . ?
Cl4 O41 1.338(16) . ?
Cl4 O44 1.393(12) . ?
Cl4 O43 1.524(17) . ?
Cl4 O42 1.264(17) . ?
N10 N11 1.389(14) . ?
N10 C27 1.33(2) . ?
N6 N7 1.364(12) . ?
N6 C16 1.369(16) . ?
N11 C29 1.29(2) . ?
N9 H9 0.9800 . ?
N9 C26 1.44(2) . ?
N9 C25 1.497(15) . ?
N7 C18 1.324(16) . ?
N5 H5 0.9800 . ?
N5 C14 1.514(16) . ?
N5 C15 1.496(16) . ?
N2 N3 1.315(14) . ?
N2 C5 1.347(16) . ?
N3 C7 1.371(16) . ?
N8 H8 0.9800 . ?
N8 C19 1.493(19) . ?
N8 C20 1.47(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.52(2) . ?
C16 C17 1.375(17) . ?
C16 C15 1.519(17) . ?
C18 C17 1.372(18) . ?
C18 C19 1.528(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.532(16) . ?
C21 C20 1.47(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.517(17) . ?
C29 C28 1.40(2) . ?
C29 C30 1.49(2) . ?
O2 H2A 0.8841 . ?
O2 H2B 0.8837 . ?
N4 H4 0.9800 . ?
N4 C9 1.414(9) . ?
N4 C8 1.480(17) . ?
C27 C28 1.37(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.510(14) . ?
N1 H1 0.9800 . ?
N1 C4 1.482(19) . ?
N1 C3 1.47(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.499(17) . ?
C1 C2 1.500(17) 7_565 ?
C12 C13 1.510(14) 7_565 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C28 H28 0.9300 . ?
C22 C21 1.532(16) 7_565 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.47(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.510(15) . ?
C24 C25 1.541(18) . ?
C17 H17 0.9300 . ?
C5 C4 1.506(19) . ?
C5 C6 1.397(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(10) . ?
C10 C9 1.439(10) . ?
C23 C24 1.510(15) 7_575 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C7 C6 1.379(17) . ?
C7 C8 1.475(19) . ?
N12 H12 0.9800 . ?
N12 C30 1.42(2) . ?
N12 C31 1.540(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C6 H6 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C11 C10 1.502(10) 7_565 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O3 H3C 0.8472 . ?
O3 H3D 0.8491 . ?
O4B H4BA 0.8498 . ?
O4B H4BB 0.8499 . ?
O1 H1C 0.850(7) . ?
O1 H1D 0.852(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.442(10) 7_575 ?
C33 C32 1.443(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.60(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O4 H4C 0.8483 . ?
O4 H4D 0.8527 . ?

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
N10 Cu3 N10 95.0(9) . 7_575 ?
N10 Cu3 N9 81.3(6) 7_575 7_575 ?
N10 Cu3 N9 175.0(5) 7_575 . ?
N10 Cu3 N9 175.0(5) . 7_575 ?
N10 Cu3 N9 81.3(6) . . ?
N9 Cu3 N9 102.1(8) 7_575 . ?
N6 Cu2 N5 81.6(4) . . ?
N6 Cu2 N3 96.2(4) . . ?
N6 Cu2 N4 176.6(6) . . ?
N3 Cu2 N5 177.8(5) . . ?
N3 Cu2 N4 81.9(5) . . ?
N4 Cu2 N5 100.3(5) . . ?
N7 Cu1 N8 81.7(4) . . ?
N7 Cu1 O2 89.4(5) . . ?
N7 Cu1 N1 177.3(6) . . ?
N2 Cu1 N7 95.9(5) . . ?
N2 Cu1 N8 175.4(6) . . ?
N2 Cu1 O2 92.0(6) . . ?
N2 Cu1 N1 82.0(5) . . ?
N8 Cu1 O2 91.9(6) . . ?
N8 Cu1 N1 100.6(5) . . ?
N1 Cu1 O2 89.0(6) . . ?
N11 Cu4 N11 95.6(9) 7_575 . ?
N11 Cu4 N12 175.1(7) 7_575 . ?
N11 Cu4 N12 80.2(6) . . ?
N11 Cu4 N12 175.1(7) . 7_575 ?
N11 Cu4 N12 80.2(6) 7_575 7_575 ?
N12 Cu4 N12 103.9(9) 7_575 . ?
O37 Cl3 O35 108.1(18) . . ?
O37 Cl3 O32 113.2(19) . . ?
O35 Cl3 O32 115(3) . . ?
O31 Cl3 O37 127.9(15) . . ?
O31 Cl3 O35 105(2) . . ?
O31 Cl3 O33 108.4(10) . . ?
O31 Cl3 O36 108.9(10) . . ?
O31 Cl3 O32 86.4(16) . . ?
O31 Cl3 O34 116.0(10) . . ?
O33 Cl3 O36 105.5(9) . . ?
O34 Cl3 O33 107.8(10) . . ?
O34 Cl3 O36 109.6(10) . . ?
O21 Cl2 O22 98.7(11) . . ?
O23 Cl2 O21 119.6(12) . . ?
O23 Cl2 O21 119.6(12) 7_575 . ?
O23 Cl2 O23 103.9(18) 7_575 . ?
O23 Cl2 O22 106.8(14) 7_575 . ?
O23 Cl2 O22 106.8(14) . . ?
O12 Cl1 O13 115.8(11) . . ?
O12 Cl1 O11 112.6(8) . . ?
O12 Cl1 O11 112.6(8) . 7_575 ?
O13 Cl1 O11 108.1(8) . . ?
O13 Cl1 O11 108.1(8) . 7_575 ?
O11 Cl1 O11 98.2(15) 7_575 . ?
O41 Cl4 O44 108.7(12) . . ?
O41 Cl4 O43 99.0(11) . . ?
O44 Cl4 O43 100.7(10) . . ?
O42 Cl4 O41 120.5(15) . . ?
O42 Cl4 O44 122.6(15) . . ?
O42 Cl4 O43 99.1(17) . . ?
N11 N10 Cu3 132.7(14) . . ?
C27 N10 Cu3 119.7(10) . . ?
C27 N10 N11 107.1(15) . . ?
N7 N6 Cu2 132.2(7) . . ?
N7 N6 C16 105.6(10) . . ?
C16 N6 Cu2 119.4(8) . . ?
N10 N11 Cu4 131.9(14) . . ?
C29 N11 Cu4 119.7(12) . . ?
C29 N11 N10 108.0(17) . . ?
Cu3 N9 H9 102.4 . . ?
C26 N9 Cu3 112.1(9) . . ?
C26 N9 H9 102.4 . . ?
C26 N9 C25 110.2(14) . . ?
C25 N9 Cu3 124.1(11) . . ?
C25 N9 H9 102.4 . . ?
N6 N7 Cu1 131.4(8) . . ?
C18 N7 Cu1 117.5(8) . . ?
C18 N7 N6 109.6(11) . . ?
Cu2 N5 H5 106.5 . . ?
C14 N5 Cu2 114.1(9) . . ?
C14 N5 H5 106.5 . . ?
C15 N5 Cu2 110.8(7) . . ?
C15 N5 H5 106.5 . . ?
C15 N5 C14 111.8(10) . . ?
N3 N2 Cu1 133.0(8) . . ?
N3 N2 C5 107.8(11) . . ?
C5 N2 Cu1 117.9(9) . . ?
N2 N3 Cu2 131.0(8) . . ?
N2 N3 C7 109.4(10) . . ?
C7 N3 Cu2 114.4(10) . . ?
Cu1 N8 H8 107.5 . . ?
C19 N8 Cu1 107.7(9) . . ?
C19 N8 H8 107.5 . . ?
C20 N8 Cu1 113.2(11) . . ?
C20 N8 H8 107.5 . . ?
C20 N8 C19 113.1(14) . . ?
N9 C26 H26A 109.4 . . ?
N9 C26 H26B 109.4 . . ?
N9 C26 C27 111.0(17) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
N6 C16 C17 109.8(11) . . ?
N6 C16 C15 113.8(11) . . ?
C17 C16 C15 136.3(14) . . ?
N7 C18 C17 109.5(11) . . ?
N7 C18 C19 116.1(12) . . ?
C17 C18 C19 133.1(14) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.3(13) . . ?
N5 C14 H14A 108.7 . . ?
N5 C14 H14B 108.7 . . ?
N5 C14 C13 114.3(10) . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
N11 C29 C28 110.8(15) . . ?
N11 C29 C30 115(2) . . ?
C28 C29 C30 134(2) . . ?
Cu1 O2 H2A 111.3 . . ?
Cu1 O2 H2B 111.3 . . ?
H2A O2 H2B 107.6 . . ?
Cu2 N4 H4 104.2 . . ?
C9 N4 Cu2 119.9(13) . . ?
C9 N4 H4 104.2 . . ?
C9 N4 C8 110.7(14) . . ?
C8 N4 Cu2 111.9(8) . . ?
C8 N4 H4 104.2 . . ?
N10 C27 C26 113.7(17) . . ?
N10 C27 C28 110.4(15) . . ?
C28 C27 C26 136(2) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 C14 109.9(10) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
Cu1 N1 H1 106.4 . . ?
C4 N1 Cu1 107.0(10) . . ?
C4 N1 H1 106.4 . . ?
C3 N1 Cu1 115.3(11) . . ?
C3 N1 H1 106.4 . . ?
C3 N1 C4 114.6(15) . . ?
H1A C1 H1B 106.6 . . ?
C2 C1 H1A 106.6 7_565 . ?
C2 C1 H1A 106.6 . . ?
C2 C1 H1B 106.6 7_565 . ?
C2 C1 H1B 106.6 . . ?
C2 C1 C2 123(2) . 7_565 ?
C13 C12 C13 113.3(14) . 7_565 ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 7_565 . ?
C13 C12 H12B 108.9 7_565 . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C29 C28 H28 128.2 . . ?
C27 C28 C29 103.6(19) . . ?
C27 C28 H28 128.2 . . ?
C21 C22 C21 120.9(19) 7_565 . ?
C21 C22 H22A 107.1 . . ?
C21 C22 H22A 107.1 7_565 . ?
C21 C22 H22B 107.1 . . ?
C21 C22 H22B 107.1 7_565 . ?
H22A C22 H22B 106.8 . . ?
C1 C2 H2C 108.2 . . ?
C1 C2 H2D 108.2 . . ?
H2C C2 H2D 107.3 . . ?
C3 C2 C1 116.4(16) . . ?
C3 C2 H2C 108.2 . . ?
C3 C2 H2D 108.2 . . ?
H24A C24 H24B 107.0 . . ?
C23 C24 H24A 107.5 . . ?
C23 C24 H24B 107.5 . . ?
C23 C24 C25 119.4(14) . . ?
C25 C24 H24A 107.5 . . ?
C25 C24 H24B 107.5 . . ?
C16 C17 H17 127.5 . . ?
C18 C17 C16 105.1(12) . . ?
C18 C17 H17 127.5 . . ?
N2 C5 C4 115.6(13) . . ?
N2 C5 C6 110.2(11) . . ?
C6 C5 C4 133.4(13) . . ?
N5 C15 C16 109.7(11) . . ?
N5 C15 H15A 109.7 . . ?
N5 C15 H15B 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C9 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
C9 C10 C11 117.1(14) . . ?
C24 C23 C24 121.0(17) 7_575 . ?
C24 C23 H23A 107.1 7_575 . ?
C24 C23 H23A 107.1 . . ?
C24 C23 H23B 107.1 7_575 . ?
C24 C23 H23B 107.1 . . ?
H23A C23 H23B 106.8 . . ?
N3 C7 C6 108.6(12) . . ?
N3 C7 C8 117.4(11) . . ?
C6 C7 C8 133.9(13) . . ?
Cu4 N12 H12 102.2 . . ?
C30 N12 Cu4 111.8(9) . . ?
C30 N12 H12 102.2 . . ?
C30 N12 C31 109.9(16) . . ?
C31 N12 Cu4 125.1(15) . . ?
C31 N12 H12 102.2 . . ?
N8 C19 C18 109.2(12) . . ?
N8 C19 H19A 109.8 . . ?
N8 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N1 C4 C5 111.2(11) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N8 C20 H20A 107.9 . . ?
N8 C20 H20B 107.9 . . ?
C21 C20 N8 117.5(14) . . ?
C21 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C5 C6 H6 128.1 . . ?
C7 C6 C5 103.8(12) . . ?
C7 C6 H6 128.1 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 N1 112.5(14) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
N12 C30 C29 111.5(18) . . ?
N12 C30 H30A 109.3 . . ?
N12 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
N9 C25 C24 110.7(10) . . ?
N9 C25 H25A 109.5 . . ?
N9 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C10 C11 C10 102(2) 7_565 . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11A 111.4 7_565 . ?
C10 C11 H11B 111.4 7_565 . ?
C10 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
N4 C9 C10 116.9(19) . . ?
N4 C9 H9A 108.1 . . ?
N4 C9 H9B 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C7 C8 N4 109.7(12) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
H3C O3 H3D 109.6 . . ?
H4BA O4B H4BB 109.5 . . ?
H1C O1 H1D 111.9 . . ?
H33A C33 H33B 106.0 . . ?
C32 C33 H33A 105.4 7_575 . ?
C32 C33 H33A 105.4 . . ?
C32 C33 H33B 105.4 . . ?
C32 C33 H33B 105.4 7_575 . ?
C32 C33 C32 128(4) 7_575 . ?
N12 C31 H31A 110.1 . . ?
N12 C31 H31B 110.1 . . ?
N12 C31 C32 107.8(16) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
C33 C32 C31 122(3) . . ?
C33 C32 H32A 107.0 . . ?
C33 C32 H32B 107.0 . . ?
C31 C32 H32A 107.0 . . ?
C31 C32 H32B 107.0 . . ?
H32A C32 H32B 106.7 . . ?
H4C O4 H4D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu3 N10 N11 Cu4 1.9(18) . . . . ?
Cu3 N10 N11 C29 -171.1(11) . . . . ?
Cu3 N10 C27 C26 -10.1(18) . . . . ?
Cu3 N10 C27 C28 174.4(9) . . . . ?
Cu3 N9 C26 C27 -14.4(14) . . . . ?
Cu3 N9 C25 C24 -52(2) . . . . ?
Cu2 N6 N7 Cu1 -1(2) . . . . ?
Cu2 N6 N7 C18 164.6(13) . . . . ?
Cu2 N6 C16 C17 -163.7(11) . . . . ?
Cu2 N6 C16 C15 14.0(19) . . . . ?
Cu2 N5 C14 C13 51.3(12) . . . . ?
Cu2 N5 C15 C16 -16.1(16) . . . . ?
Cu2 N3 C7 C6 162.9(13) . . . . ?
Cu2 N3 C7 C8 -15(2) . . . . ?
Cu2 N4 C9 C10 -57(2) . . . . ?
Cu2 N4 C8 C7 15(2) . . . . ?
Cu1 N7 C18 C17 160.9(11) . . . . ?
Cu1 N7 C18 C19 -8(2) . . . . ?
Cu1 N2 N3 Cu2 8(3) . . . . ?
Cu1 N2 N3 C7 160.3(15) . . . . ?
Cu1 N2 C5 C4 6(2) . . . . ?
Cu1 N2 C5 C6 -164.8(14) . . . . ?
Cu1 N8 C19 C18 26.5(18) . . . . ?
Cu1 N8 C20 C21 -47.5(16) . . . . ?
Cu1 N1 C4 C5 -24(2) . . . . ?
Cu1 N1 C3 C2 54.1(17) . . . . ?
Cu4 N11 C29 C28 -176.1(8) . . . . ?
Cu4 N11 C29 C30 3.2(19) . . . . ?
Cu4 N12 C30 C29 -13.6(18) . . . . ?
Cu4 N12 C31 C32 -55(2) . . . . ?
N10 N11 C29 C28 -2.2(17) . . . . ?
N10 N11 C29 C30 177.1(11) . . . . ?
N10 C27 C28 C29 -2.8(17) . . . . ?
N6 N7 C18 C17 -7(2) . . . . ?
N6 N7 C18 C19 -175.4(15) . . . . ?
N6 C16 C17 C18 -3(2) . . . . ?
N6 C16 C15 N5 3(2) . . . . ?
N11 N10 C27 C26 177.2(10) . . . . ?
N11 N10 C27 C28 1.7(17) . . . . ?
N11 C29 C28 C27 3.1(17) . . . . ?
N11 C29 C30 N12 7(2) . . . . ?
N9 C26 C27 N10 15.9(18) . . . . ?
N9 C26 C27 C28 -170.1(15) . . . . ?
N7 N6 C16 C17 -0.3(18) . . . . ?
N7 N6 C16 C15 177.4(13) . . . . ?
N7 C18 C17 C16 6(2) . . . . ?
N7 C18 C19 N8 -14(2) . . . . ?
N5 Cu2 N6 N7 -176.9(15) . . . . ?
N5 Cu2 N6 C16 -18.7(12) . . . . ?
N5 C14 C13 C12 -168.2(10) . . . . ?
N2 N3 C7 C6 5(2) . . . . ?
N2 N3 C7 C8 -172.6(17) . . . . ?
N2 C5 C4 N1 14(3) . . . . ?
N2 C5 C6 C7 0(2) . . . . ?
N3 Cu2 N6 N7 3.5(15) . . . . ?
N3 Cu2 N6 C16 161.7(12) . . . . ?
N3 N2 C5 C4 174.7(17) . . . . ?
N3 N2 C5 C6 3(2) . . . . ?
N3 C7 C6 C5 -3(2) . . . . ?
N3 C7 C8 N4 -1(3) . . . . ?
C26 N9 C25 C24 85.1(17) . . . . ?
C26 C27 C28 C29 -177.0(16) . . . . ?
C16 N6 N7 Cu1 -160.9(13) . . . . ?
C16 N6 N7 C18 4.2(18) . . . . ?
C14 N5 C15 C16 112.4(13) . . . . ?
C14 C13 C12 C13 172.3(8) . . . 7_565 ?
C27 N10 N11 Cu4 173.3(11) . . . . ?
C27 N10 N11 C29 0.4(16) . . . . ?
C1 C2 C3 N1 -175.3(14) . . . . ?
C28 C29 C30 N12 -173.4(16) . . . . ?
C22 C21 C20 N8 170.2(13) . . . . ?
C2 C1 C2 C3 172.9(13) 7_565 . . . ?
C17 C16 C15 N5 179.8(19) . . . . ?
C17 C18 C19 N8 -179.4(19) . . . . ?
C5 N2 N3 Cu2 -157.8(15) . . . . ?
C5 N2 N3 C7 -5(2) . . . . ?
C15 N5 C14 C13 -75.4(14) . . . . ?
C15 C16 C17 C18 179.6(19) . . . . ?
C23 C24 C25 N9 57(2) . . . . ?
N12 C31 C32 C33 63(4) . . . . ?
C19 N8 C20 C21 75.4(16) . . . . ?
C19 C18 C17 C16 172(2) . . . . ?
C4 N1 C3 C2 -70.9(17) . . . . ?
C4 C5 C6 C7 -169(2) . . . . ?
C20 N8 C19 C18 -99.3(16) . . . . ?
C20 C21 C22 C21 -170.7(11) . . . 7_565 ?
C6 C5 C4 N1 -178(2) . . . . ?
C6 C7 C8 N4 -178(2) . . . . ?
C3 N1 C4 C5 104.9(18) . . . . ?
C30 C29 C28 C27 -176.0(16) . . . . ?
C30 N12 C31 C32 83(2) . . . . ?
C25 N9 C26 C27 -157.1(11) . . . . ?
C25 C24 C23 C24 61(2) . . . 7_575 ?
C11 C10 C9 N4 -178.2(18) . . . . ?
C9 N4 C8 C7 -121.2(18) . . . . ?
C9 C10 C11 C10 -169.3(13) . . . 7_565 ?
C8 N4 C9 C10 75(2) . . . . ?
C8 C7 C6 C5 174(2) . . . . ?
C31 N12 C30 C29 -157.1(14) . . . . ?
C32 C33 C32 C31 51(6) 7_575 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method water
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1468808'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2016-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C20 H36 Cl Cu2 N8 O5, C20 H36 Cu2 N8 O, 2(Cl O4), Cl0.5 O2.41, 2(H2 O), Cl0.5 O1.59'
_chemical_formula_sum            'C40 H76 Cl4 Cu4 N16 O20'
_chemical_formula_weight         1497.12
_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                   12.0759(5)
_cell_length_b                   14.4835(6)
_cell_length_c                   18.6853(8)
_cell_angle_alpha                88.419(3)
_cell_angle_beta                 80.246(4)
_cell_angle_gamma                70.061(4)
_cell_volume                     3026.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    7335
_cell_measurement_theta_min      3.2170
_cell_measurement_theta_max      27.3760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_min  0.73682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17350
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8399
_reflns_number_total             10400
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.059
_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)+(0.0535P)²+5.1202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5A,H5B} of O5, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H2C,H2D} of O2, {H1C,H1D} of O1, {H4C,H4D} of O4, {H3C,H3D} of O3
2. Restrained distances
 H2C-O2 = H2D-O2
 0.82 with sigma of 0.01
 O5-H5A = O5-H5B
 0.85 with sigma of 0.01
 H4D-H16_$1
 2.2 with sigma of 0.01
 H4D-O4
 0.85 with sigma of 0.01
 H4C-O4
 0.85 with sigma of 0.01
 H13B-H1C
 2.2 with sigma of 0.01
 Cl4-O46 \\sim Cl4-O44 \\sim Cl4-O42 \\sim Cl4-O48
 with sigma of 0.02
 O46-O44 \\sim O46-O42 \\sim O46-O48
 with sigma of 0.1
3. Rigid bond restraints
 Cl4, O41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl4, O48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl4, O42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu2, O48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu4, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O46, Cl4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O42, Cl4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O28) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O48) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O53) \\sim Ueq, Uanis(Cl1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(O44) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O46) \\sim Ueq, Uanis(O42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
5. Others
 Sof(O42)=Sof(O44)=Sof(O46)=Sof(O48)=1-FVAR(1)
 Sof(O45)=Sof(O47)=Sof(O43)=Sof(O41)=FVAR(1)
 Sof(O13)=Sof(O11)=Sof(O12)=Sof(O14)=1-FVAR(2)
 Sof(O52)=Sof(O54)=Sof(O53)=Sof(O51)=FVAR(2)
 Sof(O28)=Sof(O22)=Sof(O24)=Sof(O26)=1-FVAR(3)
 Sof(O27)=Sof(O25)=Sof(O23)=Sof(O21)=FVAR(3)
 Fixed Sof: Cl5(0.5) O2(0.5) H2C(0.5) H2D(0.5) O1(0.5) H1C(0.5) H1D(0.5)
 Cl1(0.5)
6.a Free rotating group:
 O3(H3C,H3D), O1(H1C,H1D)
6.b Rotating group with stretchable bonds:
 O5(H5A,H5B), O4(H4C,H4D)
6.c Ternary CH refined with riding coordinates:
 N8(H8), N1(H1), N5(H5), N4(H4), N12(H12), N9(H9), N13(H13), N16(H16)
6.d Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C31(H31A,H31B), C24(H24A,H24B), C11(H11A,H11B),
 C22(H22A,H22B), C33(H33A,H33B), C13(H13A,H13B), C3(H3A,H3B), C5(H5C,H5D),
 C35(H35A,H35B), C32(H32A,H32B), C21(H21A,H21B), C34(H34A,H34B), C12(H12A,H12B),
  C9(H9A,H9B), C36(H36A,H36B), C23(H23A,H23B), C15(H15A,H15B), C25(H25A,H25B),
 C26(H26A,H26B), C2(H2A,H2B), C14(H14A,H14B), C19(H19A,H19B), C30(H30A,H30B),
 C40(H40A,H40B), C20(H20A,H20B), C10(H10A,H10B)
6.e Aromatic/amide H refined with riding coordinates:
 C17(H17), C28(H28), C38(H38), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.08509(4) 0.26332(4) 0.42518(3) 0.02945(14) Uani 1 1 d . . . . .
Cu2 Cu 0.25390(4) 0.23649(4) 0.40725(3) 0.02947(14) Uani 1 1 d . U . . .
Cu3 Cu 0.08915(5) 0.24716(4) -0.09907(3) 0.03457(15) Uani 1 1 d . . . . .
Cu4 Cu -0.24517(5) 0.25528(4) -0.05190(3) 0.03792(15) Uani 1 1 d . U . . .
Cl2 Cl -0.38066(10) 0.62870(8) 0.21800(6) 0.0406(3) Uani 1 1 d . U . . .
Cl3 Cl -0.31993(10) 0.12732(8) 0.32898(6) 0.0412(3) Uani 1 1 d . . . . .
Cl4 Cl 0.33925(12) -0.01207(10) 0.32867(8) 0.0585(4) Uani 1 1 d D U . . .
Cl5 Cl 0.3103(3) 0.5279(3) 0.14293(19) 0.0353(8) Uani 0.5 1 d . . P A 1
N7 N 0.1491(3) 0.1990(2) 0.48249(18) 0.0295(8) Uani 1 1 d . . . . .
N8 N 0.3788(3) 0.1676(3) 0.47396(19) 0.0331(8) Uani 1 1 d . . . . .
H8 H 0.4504 0.1222 0.4417 0.040 Uiso 1 1 calc R . . . .
N6 N 0.0332(3) 0.2071(2) 0.48758(18) 0.0290(8) Uani 1 1 d . . . . .
N2 N 0.0176(3) 0.3089(2) 0.35316(18) 0.0300(8) Uani 1 1 d . . . . .
N1 N -0.2068(3) 0.3285(3) 0.35659(19) 0.0337(8) Uani 1 1 d . . . . .
H1 H -0.2474 0.2803 0.3503 0.040 Uiso 1 1 calc R . . . .
N10 N -0.0085(3) 0.2044(3) -0.15253(18) 0.0325(8) Uani 1 1 d . . . . .
N5 N -0.1911(3) 0.2149(3) 0.50602(19) 0.0323(8) Uani 1 1 d . . . . .
H5 H -0.2366 0.1835 0.4808 0.039 Uiso 1 1 calc R . . . .
N4 N 0.3616(3) 0.2789(3) 0.3250(2) 0.0346(8) Uani 1 1 d . . . . .
H4 H 0.4389 0.2226 0.3156 0.041 Uiso 1 1 calc R . . . .
N12 N 0.3470(4) -0.2151(4) 0.1163(2) 0.0532(11) Uani 1 1 d . . . . .
H12 H 0.4251 -0.2705 0.1110 0.064 Uiso 1 1 calc R . . . .
N15 N -0.1461(3) 0.2930(3) 0.00403(19) 0.0354(8) Uani 1 1 d . . . . .
N9 N 0.2147(3) 0.1938(3) -0.19164(19) 0.0372(9) Uani 1 1 d . . . . .
H9 H 0.2524 0.2449 -0.2053 0.045 Uiso 1 1 calc R . . . .
O5 O -0.0219(3) 0.1057(2) 0.36290(19) 0.0499(9) Uani 1 1 d D . . . .
H5A H 0.0531(8) 0.0798(14) 0.348(2) 0.060 Uiso 1 1 d DGR . . . .
H5B H -0.051(3) 0.1079(6) 0.3244(13) 0.060 Uiso 1 1 d DGR . . . .
O31 O -0.3198(3) 0.1593(3) 0.4004(2) 0.0738(13) Uani 1 1 d . . . . .
C4 C -0.3050(4) 0.4228(3) 0.3827(3) 0.0381(10) Uani 1 1 d . . . . .
H4A H -0.3570 0.4102 0.4260 0.046 Uiso 1 1 calc R . . . .
H4B H -0.3544 0.4467 0.3443 0.046 Uiso 1 1 calc R . . . .
N3 N 0.1350(3) 0.2960(3) 0.34642(18) 0.0321(8) Uani 1 1 d . . . . .
C1 C -0.3178(4) 0.6760(3) 0.4532(2) 0.0379(10) Uani 1 1 d . . . . .
H1A H -0.2603 0.6492 0.4870 0.045 Uiso 1 1 calc R . . . .
H1B H -0.2754 0.6978 0.4096 0.045 Uiso 1 1 calc R . . . .
C31 C 0.3772(4) -0.1248(4) 0.0992(3) 0.0549(14) Uani 1 1 d . . . . .
H31A H 0.4306 -0.1352 0.0514 0.066 Uiso 1 1 calc R . . . .
H31B H 0.4222 -0.1145 0.1361 0.066 Uiso 1 1 calc R . . . .
C24 C 0.2660(4) 0.0238(3) -0.1463(2) 0.0394(11) Uani 1 1 d . . . . .
H24A H 0.2153 0.0503 -0.0989 0.047 Uiso 1 1 calc R . . . .
H24B H 0.2154 0.0083 -0.1772 0.047 Uiso 1 1 calc R . . . .
C11 C -0.2868(4) 0.5405(3) 0.6378(3) 0.0381(11) Uani 1 1 d . . . . .
H11A H -0.2386 0.5213 0.6772 0.046 Uiso 1 1 calc R . . . .
H11B H -0.2355 0.5533 0.5942 0.046 Uiso 1 1 calc R . . . .
N13 N 0.1889(4) 0.2892(3) -0.0343(2) 0.0473(11) Uani 1 1 d . . . . .
H13 H 0.2392 0.3210 -0.0668 0.057 Uiso 1 1 calc R . . . .
O32 O -0.2039(3) 0.0590(3) 0.29945(19) 0.0557(10) Uani 1 1 d . . . . .
C22 C 0.3176(4) -0.1483(4) -0.0970(3) 0.0458(12) Uani 1 1 d . . . . .
H22A H 0.2639 -0.1204 -0.0507 0.055 Uiso 1 1 calc R . . . .
H22B H 0.2705 -0.1673 -0.1287 0.055 Uiso 1 1 calc R . . . .
C33 C 0.3124(5) 0.0522(4) 0.0682(3) 0.0564(14) Uani 1 1 d . . . . .
H33A H 0.3477 0.0732 0.1062 0.068 Uiso 1 1 calc R . . . .
H33B H 0.3766 0.0274 0.0256 0.068 Uiso 1 1 calc R . . . .
O3 O 0.0385(4) 0.4133(3) -0.1443(2) 0.0670(12) Uani 1 1 d . . . . .
H3C H 0.0551 0.4145 -0.1903 0.101 Uiso 1 1 d G . . . .
H3D H -0.0367 0.4286 -0.1315 0.101 Uiso 1 1 d G . . . .
N11 N -0.1243(3) 0.2103(3) -0.13698(19) 0.0353(8) Uani 1 1 d . . . . .
C13 C -0.2310(4) 0.3654(3) 0.5854(2) 0.0360(10) Uani 1 1 d . . . . .
H13A H -0.1805 0.3326 0.6216 0.043 Uiso 1 1 calc R . . . .
H13B H -0.1799 0.3851 0.5450 0.043 Uiso 1 1 calc DR . . . .
C8 C 0.1756(4) 0.3097(3) 0.2768(2) 0.0366(10) Uani 1 1 d . . . . .
O45 O 0.2190(6) -0.0035(6) 0.3146(5) 0.060(3) Uani 0.626(15) 1 d . . P B 1
N14 N -0.0321(3) 0.2926(3) -0.01389(19) 0.0353(9) Uani 1 1 d . . . . .
C39 C -0.1995(4) 0.3531(3) 0.0625(2) 0.0386(11) Uani 1 1 d . . . . .
C3 C -0.2583(4) 0.5018(3) 0.4020(2) 0.0358(10) Uani 1 1 d . . . . .
H3A H -0.2091 0.5168 0.3584 0.043 Uiso 1 1 calc R . . . .
H3B H -0.2068 0.4775 0.4393 0.043 Uiso 1 1 calc R . . . .
C5 C -0.1407(4) 0.3379(4) 0.2822(2) 0.0436(12) Uani 1 1 d . . . . .
H5C H -0.1387 0.2851 0.2490 0.052 Uiso 1 1 calc R . . . .
H5D H -0.1822 0.4020 0.2621 0.052 Uiso 1 1 calc R . . . .
N16 N -0.3721(3) 0.3095(3) 0.0409(2) 0.0464(10) Uani 1 1 d . . . . .
H16 H -0.4427 0.3581 0.0235 0.056 Uiso 1 1 calc DR . . . .
O52 O 0.4018(7) 0.4466(9) 0.1629(8) 0.081(4) Uani 0.603(12) 1 d . . P A 1
C17 C 0.1131(4) 0.0946(3) 0.5655(2) 0.0339(10) Uani 1 1 d . . . . .
H17 H 0.1229 0.0466 0.6019 0.041 Uiso 1 1 calc R . . . .
C28 C -0.0638(5) 0.1793(4) -0.2560(3) 0.0507(13) Uani 1 1 d . . . . .
H28 H -0.0625 0.1657 -0.3056 0.061 Uiso 1 1 calc R . . . .
O27 O -0.4863(5) 0.6508(7) 0.2739(3) 0.060(2) Uani 0.691(17) 1 d . . P C 1
C35 C 0.2713(5) 0.2096(5) 0.0016(3) 0.0556(15) Uani 1 1 d . . . . .
H35A H 0.3077 0.2394 0.0340 0.067 Uiso 1 1 calc R . . . .
H35B H 0.3366 0.1692 -0.0361 0.067 Uiso 1 1 calc R . . . .
C32 C 0.2707(4) -0.0332(4) 0.0971(3) 0.0498(13) Uani 1 1 d . . . . .
H32A H 0.2232 -0.0157 0.1465 0.060 Uiso 1 1 calc R . . . .
H32B H 0.2191 -0.0452 0.0651 0.060 Uiso 1 1 calc R . . . .
C21 C 0.4177(4) -0.2374(4) -0.0819(3) 0.0495(13) Uani 1 1 d . . . . .
H21A H 0.4676 -0.2684 -0.1284 0.059 Uiso 1 1 calc R . . . .
H21B H 0.4688 -0.2176 -0.0536 0.059 Uiso 1 1 calc R . . . .
C29 C -0.1590(4) 0.1964(4) -0.1993(3) 0.0468(12) Uani 1 1 d . . . . .
C34 C 0.2155(4) 0.1423(4) 0.0459(3) 0.0490(13) Uani 1 1 d . . . . .
H34A H 0.1667 0.1209 0.0169 0.059 Uiso 1 1 calc R . . . .
H34B H 0.1622 0.1785 0.0899 0.059 Uiso 1 1 calc R . . . .
C12 C -0.3305(4) 0.4568(3) 0.6206(3) 0.0401(11) Uani 1 1 d . . . . .
H12A H -0.3714 0.4382 0.6663 0.048 Uiso 1 1 calc R . . . .
H12B H -0.3899 0.4812 0.5878 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3078(4) 0.2871(4) 0.2572(2) 0.0406(11) Uani 1 1 d . . . . .
H9A H 0.3243 0.3399 0.2273 0.049 Uiso 1 1 calc R . . . .
H9B H 0.3445 0.2245 0.2284 0.049 Uiso 1 1 calc R . . . .
C36 C 0.1038(5) 0.3672(4) 0.0184(3) 0.0488(13) Uani 1 1 d . . . . .
H36A H 0.0939 0.4327 -0.0021 0.059 Uiso 1 1 calc R . . . .
H36B H 0.1358 0.3642 0.0641 0.059 Uiso 1 1 calc R . . . .
C23 C 0.3654(4) -0.0697(4) -0.1342(3) 0.0452(12) Uani 1 1 d . . . . .
H23A H 0.4167 -0.0540 -0.1038 0.054 Uiso 1 1 calc R . . . .
H23B H 0.4155 -0.0967 -0.1816 0.054 Uiso 1 1 calc R . . . .
C15 C -0.1117(4) 0.1353(3) 0.5460(2) 0.0364(10) Uani 1 1 d . . . . .
H15A H -0.1049 0.0703 0.5267 0.044 Uiso 1 1 calc R . . . .
H15B H -0.1470 0.1406 0.5982 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3130(4) 0.1018(4) -0.1821(3) 0.0421(11) Uani 1 1 d . . . . .
H25A H 0.3654 0.1162 -0.1518 0.050 Uiso 1 1 calc R . . . .
H25B H 0.3618 0.0762 -0.2301 0.050 Uiso 1 1 calc R . . . .
C16 C 0.0103(4) 0.1442(3) 0.5372(2) 0.0306(9) Uani 1 1 d . . . . .
C26 C 0.1535(4) 0.1847(4) -0.2530(2) 0.0427(11) Uani 1 1 d . . . . .
H26A H 0.1505 0.2396 -0.2862 0.051 Uiso 1 1 calc R . . . .
H26B H 0.1994 0.1223 -0.2808 0.051 Uiso 1 1 calc R . . . .
O54 O 0.3631(11) 0.5886(8) 0.0986(7) 0.052(3) Uani 0.603(12) 1 d . . P A 1
C2 C -0.3611(4) 0.5952(3) 0.4310(2) 0.0380(10) Uani 1 1 d . . . . .
H2A H -0.4116 0.5792 0.4736 0.046 Uiso 1 1 calc R . . . .
H2B H -0.4112 0.6199 0.3931 0.046 Uiso 1 1 calc R . . . .
C14 C -0.2816(4) 0.2935(3) 0.5562(2) 0.0378(10) Uani 1 1 d . . . . .
H14A H -0.3161 0.2622 0.5977 0.045 Uiso 1 1 calc R . . . .
H14B H -0.3472 0.3307 0.5301 0.045 Uiso 1 1 calc R . . . .
C37 C -0.0148(4) 0.3522(3) 0.0337(2) 0.0406(11) Uani 1 1 d . . . . .
C18 C 0.1983(4) 0.1315(3) 0.5284(2) 0.0308(9) Uani 1 1 d . . . . .
C19 C 0.3308(4) 0.1044(3) 0.5265(3) 0.0397(11) Uani 1 1 d . . . . .
H19A H 0.3463 0.1139 0.5757 0.048 Uiso 1 1 calc R . . . .
H19B H 0.3717 0.0343 0.5115 0.048 Uiso 1 1 calc R . . . .
C38 C -0.1200(5) 0.3922(3) 0.0837(2) 0.0437(12) Uani 1 1 d . . . . .
H38 H -0.1338 0.4364 0.1235 0.052 Uiso 1 1 calc R . . . .
C27 C 0.0294(4) 0.1865(3) -0.2244(2) 0.0399(11) Uani 1 1 d . . . . .
C6 C -0.0154(4) 0.3304(3) 0.2882(2) 0.0365(10) Uani 1 1 d . . . . .
O25 O -0.2831(10) 0.6327(9) 0.2540(5) 0.082(4) Uani 0.691(17) 1 d . . P C 1
O47 O 0.3476(9) 0.0805(7) 0.3326(7) 0.069(3) Uani 0.626(15) 1 d . . P B 1
C7 C 0.0828(4) 0.3330(4) 0.2378(2) 0.0428(11) Uani 1 1 d . . . . .
H7 H 0.0852 0.3474 0.1878 0.051 Uiso 1 1 calc R . . . .
C30 C -0.2896(5) 0.2127(5) -0.1951(3) 0.0629(16) Uani 1 1 d . . . . .
H30A H -0.2996 0.1591 -0.2222 0.076 Uiso 1 1 calc R . . . .
H30B H -0.3287 0.2757 -0.2174 0.076 Uiso 1 1 calc R . . . .
O23 O -0.3564(9) 0.5395(5) 0.1883(7) 0.102(4) Uani 0.691(17) 1 d . . P C 1
C40 C -0.3289(5) 0.3675(4) 0.0879(3) 0.0524(13) Uani 1 1 d . . . . .
H40A H -0.3767 0.4381 0.0869 0.063 Uiso 1 1 calc R . . . .
H40B H -0.3402 0.3465 0.1387 0.063 Uiso 1 1 calc R . . . .
O21 O -0.4005(6) 0.7058(7) 0.1672(4) 0.060(3) Uani 0.691(17) 1 d . . P C 1
O53 O 0.2291(12) 0.5026(9) 0.0989(5) 0.100(4) Uani 0.603(12) 1 d . U P A 1
O51 O 0.2358(7) 0.5770(6) 0.2049(4) 0.079(3) Uani 0.603(12) 1 d . . P A 1
O34 O -0.4107(3) 0.0849(3) 0.3318(2) 0.0638(11) Uani 1 1 d . . . . .
C20 C 0.4206(4) 0.2362(3) 0.5102(2) 0.0371(10) Uani 1 1 d . . . . .
H20A H 0.4736 0.2598 0.4737 0.044 Uiso 1 1 calc R . . . .
H20B H 0.4679 0.2006 0.5470 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3931(4) 0.3674(3) 0.3389(3) 0.0378(10) Uani 1 1 d . . . . .
H10A H 0.4413 0.3806 0.2941 0.045 Uiso 1 1 calc R . . . .
H10B H 0.4436 0.3523 0.3772 0.045 Uiso 1 1 calc R . . . .
O33 O -0.3450(4) 0.2104(3) 0.2830(3) 0.0735(12) Uani 1 1 d . . . . .
O43 O 0.4248(9) -0.0785(7) 0.2821(8) 0.102(5) Uani 0.626(15) 1 d . . P B 1
O41 O 0.3440(10) -0.0569(6) 0.4033(5) 0.096(4) Uani 0.626(15) 1 d . U P B 1
O2 O 0.0015(10) 0.5781(9) 0.2961(7) 0.095(3) Uani 0.5 1 d D . P . .
H2C H -0.023(17) 0.591(15) 0.340(3) 0.143 Uiso 0.5 1 d DR . P . .
H2D H 0.062(9) 0.593(13) 0.291(11) 0.143 Uiso 0.5 1 d DR . P . .
O1 O 0.0186(11) 0.4273(11) 0.5505(7) 0.119(4) Uani 0.5 1 d . . P . .
H1C H 0.0069 0.3795 0.5295 0.179 Uiso 0.5 1 d DG . P . .
H1D H 0.0648 0.4506 0.5201 0.179 Uiso 0.5 1 d G . P . .
O42 O 0.433(2) -0.0501(16) 0.3690(13) 0.149(8) Uani 0.374(15) 1 d D U P B 2
O44 O 0.4001(15) -0.018(2) 0.2551(8) 0.108(7) Uani 0.374(15) 1 d D U P B 2
O46 O 0.2398(19) -0.034(2) 0.3361(16) 0.151(9) Uani 0.374(15) 1 d D U P B 2
O48 O 0.312(2) 0.0849(13) 0.3470(16) 0.112(8) Uani 0.374(15) 1 d D U P B 2
O28 O -0.447(2) 0.7045(17) 0.2528(14) 0.130(13) Uani 0.309(17) 1 d . U P C 2
O22 O -0.3830(12) 0.6463(16) 0.1383(10) 0.062(5) Uani 0.309(17) 1 d . U P C 2
O24 O -0.420(2) 0.5469(18) 0.2286(11) 0.098(8) Uani 0.309(17) 1 d . . P C 2
O26 O -0.2633(19) 0.5998(19) 0.2224(15) 0.089(8) Uani 0.309(17) 1 d . U P C 2
Cl1 Cl 0.3092(5) 0.4976(4) 0.1174(4) 0.0705(13) Uani 0.5 1 d . U P A 2
O13 O 0.3248(13) 0.4096(9) 0.0947(9) 0.103(6) Uani 0.397(12) 1 d . . P A 2
O11 O 0.354(2) 0.5601(16) 0.0776(12) 0.078(6) Uani 0.397(12) 1 d . U P A 2
O12 O 0.379(4) 0.473(3) 0.1739(18) 0.210(17) Uani 0.397(12) 1 d . U P A 2
O14 O 0.197(2) 0.535(2) 0.1510(18) 0.181(11) Uani 0.397(12) 1 d . U P A 2
O4 O 0.3939(5) 0.3791(5) -0.0244(3) 0.125(2) Uani 1 1 d D . . . .
H4C H 0.3517(6) 0.4233(6) 0.0092(4) 0.187 Uiso 1 1 d DGR . . . .
H4D H 0.4362(6) 0.4040(5) -0.0561(4) 0.187 Uiso 1 1 d DGR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N6 1.945(4) . ?
Cu1 N2 1.931(3) . ?
Cu1 N1 2.078(4) . ?
Cu1 N5 2.076(3) . ?
Cu1 O5 2.409(3) . ?
Cu2 N7 1.923(3) . ?
Cu2 N8 2.090(4) . ?
Cu2 N4 2.060(3) . ?
Cu2 N3 1.937(4) . ?
Cu2 O48 2.324(16) . ?
Cu3 N10 1.924(4) . ?
Cu3 N9 2.067(3) . ?
Cu3 N13 2.079(4) . ?
Cu3 O3 2.436(4) . ?
Cu3 N14 1.929(3) . ?
Cu4 N12 2.080(4) 2 ?
Cu4 N15 1.930(4) . ?
Cu4 N11 1.924(3) . ?
Cu4 N16 2.080(4) . ?
Cl2 O27 1.453(5) . ?
Cl2 O25 1.470(9) . ?
Cl2 O23 1.337(6) . ?
Cl2 O21 1.428(6) . ?
Cl2 O28 1.238(14) . ?
Cl2 O22 1.507(16) . ?
Cl2 O24 1.417(16) . ?
Cl2 O26 1.35(2) . ?
Cl3 O31 1.425(4) . ?
Cl3 O32 1.438(3) . ?
Cl3 O34 1.422(4) . ?
Cl3 O33 1.436(4) . ?
Cl4 O45 1.482(8) . ?
Cl4 O47 1.382(8) . ?
Cl4 O43 1.347(8) . ?
Cl4 O41 1.524(9) . ?
Cl4 O42 1.412(15) . ?
Cl4 O44 1.435(13) . ?
Cl4 O46 1.328(15) . ?
Cl4 O48 1.367(16) . ?
Cl5 O52 1.406(11) . ?
Cl5 O54 1.424(14) . ?
Cl5 O53 1.519(10) . ?
Cl5 O51 1.383(8) . ?
N7 N6 1.351(5) . ?
N7 C18 1.332(5) . ?
N8 H8 1.0000 . ?
N8 C19 1.503(6) . ?
N8 C20 1.481(5) . ?
N6 C16 1.343(5) . ?
N2 N3 1.350(5) . ?
N2 C6 1.336(5) . ?
N1 H1 1.0000 . ?
N1 C4 1.499(5) . ?
N1 C5 1.509(6) . ?
N10 N11 1.354(5) . ?
N10 C27 1.346(5) . ?
N5 H5 1.0000 . ?
N5 C15 1.498(6) . ?
N5 C14 1.494(5) . ?
N4 H4 1.0000 . ?
N4 C9 1.502(6) . ?
N4 C10 1.497(5) . ?
N12 Cu4 2.080(4) 2 ?
N12 H12 1.0000 . ?
N12 C31 1.486(7) . ?
N12 C30 1.514(6) 2 ?
N15 N14 1.358(5) . ?
N15 C39 1.341(5) . ?
N9 H9 1.0000 . ?
N9 C25 1.482(6) . ?
N9 C26 1.496(6) . ?
O5 H5A 0.853(7) . ?
O5 H5B 0.850(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.513(6) . ?
N3 C8 1.345(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(6) . ?
C1 C20 1.519(6) 2_566 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.506(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.514(7) . ?
C24 C25 1.521(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(6) . ?
C11 C10 1.514(6) 2_566 ?
N13 H13 1.0000 . ?
N13 C35 1.473(7) . ?
N13 C36 1.493(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.496(7) . ?
C22 C23 1.544(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.540(8) . ?
C33 C34 1.529(8) . ?
O3 H3C 0.8500 . ?
O3 H3D 0.8503 . ?
N11 C29 1.344(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.524(6) . ?
C13 C14 1.529(6) . ?
C8 C9 1.498(6) . ?
C8 C7 1.380(7) . ?
N14 C37 1.344(5) . ?
C39 C38 1.383(7) . ?
C39 C40 1.497(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.527(6) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.503(6) . ?
N16 H16 1.0000 . ?
N16 C21 1.478(6) 2 ?
N16 C40 1.499(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(6) . ?
C17 C18 1.393(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(7) . ?
C28 C27 1.392(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.518(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C21 N16 1.478(6) 2 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C29 C30 1.502(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.500(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.495(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C37 C38 1.396(6) . ?
C18 C19 1.506(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C38 H38 0.9500 . ?
C6 C7 1.394(6) . ?
C7 H7 0.9500 . ?
C30 N12 1.514(6) 2 ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C20 C1 1.519(6) 2_566 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C10 C11 1.514(6) 2_566 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O2 H2C 0.822(10) . ?
O2 H2D 0.822(11) . ?
O1 H1C 0.8690 . ?
O1 H1D 0.8702 . ?
Cl1 O13 1.295(13) . ?
Cl1 O11 1.35(2) . ?
Cl1 O12 1.43(3) . ?
Cl1 O14 1.32(2) . ?
O4 H4C 0.868(7) . ?
O4 H4D 0.868(7) . ?

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
N6 Cu1 N1 177.00(14) . . ?
N6 Cu1 N5 81.81(14) . . ?
N6 Cu1 O5 88.90(13) . . ?
N2 Cu1 N6 95.93(14) . . ?
N2 Cu1 N1 81.39(14) . . ?
N2 Cu1 N5 177.46(14) . . ?
N2 Cu1 O5 91.75(13) . . ?
N1 Cu1 O5 92.51(13) . . ?
N5 Cu1 N1 100.84(14) . . ?
N5 Cu1 O5 89.36(13) . . ?
N7 Cu2 N8 81.84(14) . . ?
N7 Cu2 N4 178.14(15) . . ?
N7 Cu2 N3 96.19(14) . . ?
N7 Cu2 O48 91.5(7) . . ?
N8 Cu2 O48 86.6(8) . . ?
N4 Cu2 N8 100.01(14) . . ?
N4 Cu2 O48 88.7(7) . . ?
N3 Cu2 N8 177.51(14) . . ?
N3 Cu2 N4 81.96(14) . . ?
N3 Cu2 O48 91.9(8) . . ?
N10 Cu3 N9 82.07(14) . . ?
N10 Cu3 N13 175.63(15) . . ?
N10 Cu3 O3 96.62(15) . . ?
N10 Cu3 N14 95.29(14) . . ?
N9 Cu3 N13 101.23(15) . . ?
N9 Cu3 O3 90.61(14) . . ?
N13 Cu3 O3 86.25(17) . . ?
N14 Cu3 N9 177.12(14) . . ?
N14 Cu3 N13 81.35(15) . . ?
N14 Cu3 O3 90.85(14) . . ?
N15 Cu4 N12 177.51(15) . 2 ?
N15 Cu4 N16 81.85(15) . . ?
N11 Cu4 N12 81.94(15) . 2 ?
N11 Cu4 N15 95.75(15) . . ?
N11 Cu4 N16 177.06(16) . . ?
N16 Cu4 N12 100.44(16) . 2 ?
O27 Cl2 O25 106.5(5) . . ?
O23 Cl2 O27 109.4(5) . . ?
O23 Cl2 O25 111.4(7) . . ?
O23 Cl2 O21 114.0(5) . . ?
O21 Cl2 O27 108.4(4) . . ?
O21 Cl2 O25 106.9(5) . . ?
O28 Cl2 O22 108.4(12) . . ?
O28 Cl2 O24 115.1(16) . . ?
O28 Cl2 O26 116.8(15) . . ?
O24 Cl2 O22 102.0(10) . . ?
O26 Cl2 O22 103.7(13) . . ?
O26 Cl2 O24 109.2(15) . . ?
O31 Cl3 O32 109.9(2) . . ?
O31 Cl3 O33 109.2(3) . . ?
O34 Cl3 O31 109.0(2) . . ?
O34 Cl3 O32 111.7(2) . . ?
O34 Cl3 O33 109.1(3) . . ?
O33 Cl3 O32 107.9(3) . . ?
O45 Cl4 O41 103.9(5) . . ?
O47 Cl4 O45 109.7(6) . . ?
O47 Cl4 O41 108.9(7) . . ?
O43 Cl4 O45 110.5(6) . . ?
O43 Cl4 O47 117.1(6) . . ?
O43 Cl4 O41 105.9(7) . . ?
O42 Cl4 O44 103.7(12) . . ?
O46 Cl4 O42 126.4(14) . . ?
O46 Cl4 O44 114.2(15) . . ?
O46 Cl4 O48 109.7(15) . . ?
O48 Cl4 O42 97.2(16) . . ?
O48 Cl4 O44 102.0(14) . . ?
O52 Cl5 O54 108.8(7) . . ?
O52 Cl5 O53 114.9(9) . . ?
O54 Cl5 O53 106.1(7) . . ?
O51 Cl5 O52 109.2(7) . . ?
O51 Cl5 O54 112.7(6) . . ?
O51 Cl5 O53 105.2(5) . . ?
N6 N7 Cu2 130.9(3) . . ?
C18 N7 Cu2 118.0(3) . . ?
C18 N7 N6 108.4(3) . . ?
Cu2 N8 H8 106.7 . . ?
C19 N8 Cu2 109.7(3) . . ?
C19 N8 H8 106.7 . . ?
C20 N8 Cu2 113.8(3) . . ?
C20 N8 H8 106.7 . . ?
C20 N8 C19 112.8(3) . . ?
N7 N6 Cu1 132.9(3) . . ?
C16 N6 Cu1 116.9(3) . . ?
C16 N6 N7 108.3(3) . . ?
N3 N2 Cu1 130.7(3) . . ?
C6 N2 Cu1 117.4(3) . . ?
C6 N2 N3 108.5(3) . . ?
Cu1 N1 H1 105.7 . . ?
C4 N1 Cu1 117.5(3) . . ?
C4 N1 H1 105.7 . . ?
C4 N1 C5 111.4(4) . . ?
C5 N1 Cu1 109.7(3) . . ?
C5 N1 H1 105.7 . . ?
N11 N10 Cu3 131.9(3) . . ?
C27 N10 Cu3 117.4(3) . . ?
C27 N10 N11 108.6(4) . . ?
Cu1 N5 H5 106.6 . . ?
C15 N5 Cu1 108.8(2) . . ?
C15 N5 H5 106.6 . . ?
C14 N5 Cu1 115.3(3) . . ?
C14 N5 H5 106.6 . . ?
C14 N5 C15 112.3(3) . . ?
Cu2 N4 H4 106.0 . . ?
C9 N4 Cu2 108.0(3) . . ?
C9 N4 H4 106.0 . . ?
C10 N4 Cu2 117.8(3) . . ?
C10 N4 H4 106.0 . . ?
C10 N4 C9 112.1(4) . . ?
Cu4 N12 H12 105.8 2 . ?
C31 N12 Cu4 118.9(3) . 2 ?
C31 N12 H12 105.8 . . ?
C31 N12 C30 110.9(4) . 2 ?
C30 N12 Cu4 108.6(3) 2 2 ?
C30 N12 H12 105.8 2 . ?
N14 N15 Cu4 131.0(3) . . ?
C39 N15 Cu4 118.4(3) . . ?
C39 N15 N14 108.1(4) . . ?
Cu3 N9 H9 106.6 . . ?
C25 N9 Cu3 114.6(3) . . ?
C25 N9 H9 106.6 . . ?
C25 N9 C26 112.1(3) . . ?
C26 N9 Cu3 109.7(3) . . ?
C26 N9 H9 106.6 . . ?
Cu1 O5 H5A 115.5 . . ?
Cu1 O5 H5B 113.0 . . ?
H5A O5 H5B 103.2 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C3 112.6(3) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
N2 N3 Cu2 133.1(3) . . ?
C8 N3 Cu2 116.9(3) . . ?
C8 N3 N2 108.3(4) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C20 C1 H1A 109.2 2_566 . ?
C20 C1 H1B 109.2 2_566 . ?
C20 C1 C2 111.8(4) 2_566 . ?
N12 C31 H31A 108.7 . . ?
N12 C31 H31B 108.7 . . ?
N12 C31 C32 114.4(4) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.5(4) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C10 C11 H11A 109.7 2_566 . ?
C10 C11 H11B 109.7 2_566 . ?
C10 C11 C12 109.7(4) 2_566 . ?
Cu3 N13 H13 106.7 . . ?
C35 N13 Cu3 116.3(3) . . ?
C35 N13 H13 106.7 . . ?
C35 N13 C36 112.4(4) . . ?
C36 N13 Cu3 107.5(3) . . ?
C36 N13 H13 106.7 . . ?
H22A C22 H22B 108.0 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.2(4) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H33A C33 H33B 107.4 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C34 C33 C32 115.6(4) . . ?
Cu3 O3 H3C 113.0 . . ?
Cu3 O3 H3D 95.8 . . ?
H3C O3 H3D 109.4 . . ?
N10 N11 Cu4 132.7(3) . . ?
C29 N11 Cu4 118.1(3) . . ?
C29 N11 N10 108.1(4) . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.3(4) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N3 C8 C9 115.7(4) . . ?
N3 C8 C7 109.4(4) . . ?
C7 C8 C9 134.6(4) . . ?
N15 N14 Cu3 133.1(3) . . ?
C37 N14 Cu3 117.1(3) . . ?
C37 N14 N15 108.5(3) . . ?
N15 C39 C38 109.8(4) . . ?
N15 C39 C40 115.9(4) . . ?
C38 C39 C40 134.3(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 C2 110.9(4) . . ?
H3A C3 H3B 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
N1 C5 H5C 109.9 . . ?
N1 C5 H5D 109.9 . . ?
H5C C5 H5D 108.3 . . ?
C6 C5 N1 109.0(4) . . ?
C6 C5 H5C 109.9 . . ?
C6 C5 H5D 109.9 . . ?
Cu4 N16 H16 105.7 . . ?
C21 N16 Cu4 116.2(3) 2 . ?
C21 N16 H16 105.7 2 . ?
C21 N16 C40 112.7(4) 2 . ?
C40 N16 Cu4 110.0(3) . . ?
C40 N16 H16 105.7 . . ?
C16 C17 H17 128.0 . . ?
C16 C17 C18 104.0(4) . . ?
C18 C17 H17 128.0 . . ?
C29 C28 H28 127.6 . . ?
C29 C28 C27 104.9(4) . . ?
C27 C28 H28 127.6 . . ?
N13 C35 H35A 108.4 . . ?
N13 C35 H35B 108.4 . . ?
N13 C35 C34 115.5(4) . . ?
H35A C35 H35B 107.5 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
C31 C32 C33 110.0(4) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N16 C21 C22 111.3(4) 2 . ?
N16 C21 H21A 109.4 2 . ?
N16 C21 H21B 109.4 2 . ?
H21A C21 H21B 108.0 . . ?
N11 C29 C28 109.5(4) . . ?
N11 C29 C30 116.3(4) . . ?
C28 C29 C30 133.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 C33 110.5(4) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 C11 113.9(4) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N4 C9 H9A 109.7 . . ?
N4 C9 H9B 109.7 . . ?
C8 C9 N4 110.0(3) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N13 C36 H36A 109.8 . . ?
N13 C36 H36B 109.8 . . ?
N13 C36 C37 109.5(4) . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C24 C23 C22 112.4(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
N5 C15 H15A 109.7 . . ?
N5 C15 H15B 109.7 . . ?
N5 C15 C16 110.0(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N9 C25 C24 111.8(4) . . ?
N9 C25 H25A 109.2 . . ?
N9 C25 H25B 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N6 C16 C17 109.5(4) . . ?
N6 C16 C15 116.5(4) . . ?
C17 C16 C15 133.8(4) . . ?
N9 C26 H26A 109.6 . . ?
N9 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 N9 110.3(3) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 C1 112.6(4) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N5 C14 C13 113.7(3) . . ?
N5 C14 H14A 108.8 . . ?
N5 C14 H14B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N14 C37 C36 115.7(4) . . ?
N14 C37 C38 109.0(4) . . ?
C38 C37 C36 135.1(4) . . ?
N7 C18 C17 109.8(4) . . ?
N7 C18 C19 117.1(4) . . ?
C17 C18 C19 132.9(4) . . ?
N8 C19 C18 109.7(4) . . ?
N8 C19 H19A 109.7 . . ?
N8 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C39 C38 C37 104.7(4) . . ?
C39 C38 H38 127.7 . . ?
C37 C38 H38 127.7 . . ?
N10 C27 C28 108.9(4) . . ?
N10 C27 C26 116.4(4) . . ?
C28 C27 C26 134.6(4) . . ?
N2 C6 C5 117.0(4) . . ?
N2 C6 C7 109.2(4) . . ?
C7 C6 C5 133.5(4) . . ?
C8 C7 C6 104.6(4) . . ?
C8 C7 H7 127.7 . . ?
C6 C7 H7 127.7 . . ?
N12 C30 H30A 109.8 2 . ?
N12 C30 H30B 109.8 2 . ?
C29 C30 N12 109.2(4) . 2 ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C39 C40 N16 111.1(4) . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
N16 C40 H40A 109.4 . . ?
N16 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
N8 C20 C1 112.4(3) . 2_566 ?
N8 C20 H20A 109.1 . . ?
N8 C20 H20B 109.1 . . ?
C1 C20 H20A 109.1 2_566 . ?
C1 C20 H20B 109.1 2_566 . ?
H20A C20 H20B 107.9 . . ?
N4 C10 C11 114.6(4) . 2_566 ?
N4 C10 H10A 108.6 . . ?
N4 C10 H10B 108.6 . . ?
C11 C10 H10A 108.6 2_566 . ?
C11 C10 H10B 108.6 2_566 . ?
H10A C10 H10B 107.6 . . ?
H2C O2 H2D 100(10) . . ?
H1C O1 H1D 109.5 . . ?
Cl4 O48 Cu2 165.7(19) . . ?
O13 Cl1 O11 123.3(14) . . ?
O13 Cl1 O12 99.1(17) . . ?
O13 Cl1 O14 107.0(16) . . ?
O11 Cl1 O12 102.8(17) . . ?
O14 Cl1 O11 116.2(16) . . ?
O14 Cl1 O12 105(2) . . ?
H4C O4 H4D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N6 C16 C17 166.8(3) . . . . ?
Cu1 N6 C16 C15 -8.4(5) . . . . ?
Cu1 N2 N3 Cu2 -5.7(5) . . . . ?
Cu1 N2 N3 C8 158.3(3) . . . . ?
Cu1 N2 C6 C5 12.6(5) . . . . ?
Cu1 N2 C6 C7 -162.3(3) . . . . ?
Cu1 N1 C4 C3 56.8(4) . . . . ?
Cu1 N1 C5 C6 -19.3(4) . . . . ?
Cu1 N5 C15 C16 22.9(4) . . . . ?
Cu1 N5 C14 C13 -47.8(5) . . . . ?
Cu2 N7 N6 Cu1 -2.6(5) . . . . ?
Cu2 N7 N6 C16 160.5(3) . . . . ?
Cu2 N7 C18 C17 -164.1(3) . . . . ?
Cu2 N7 C18 C19 11.4(5) . . . . ?
Cu2 N8 C19 C18 -15.2(4) . . . . ?
Cu2 N8 C20 C1 49.0(4) . . . 2_566 ?
Cu2 N4 C9 C8 26.8(4) . . . . ?
Cu2 N4 C10 C11 -55.5(5) . . . 2_566 ?
Cu2 N3 C8 C9 -6.4(5) . . . . ?
Cu2 N3 C8 C7 167.6(3) . . . . ?
Cu3 N10 N11 Cu4 -5.1(6) . . . . ?
Cu3 N10 N11 C29 162.3(4) . . . . ?
Cu3 N10 C27 C28 -166.2(3) . . . . ?
Cu3 N10 C27 C26 10.3(5) . . . . ?
Cu3 N9 C25 C24 50.4(4) . . . . ?
Cu3 N9 C26 C27 -17.4(5) . . . . ?
Cu3 N13 C35 C34 -53.2(5) . . . . ?
Cu3 N13 C36 C37 29.1(5) . . . . ?
Cu3 N14 C37 C36 -6.4(6) . . . . ?
Cu3 N14 C37 C38 168.8(3) . . . . ?
Cu4 N12 C31 C32 55.7(5) 2 . . . ?
Cu4 N15 N14 Cu3 -5.1(6) . . . . ?
Cu4 N15 N14 C37 161.2(3) . . . . ?
Cu4 N15 C39 C38 -164.2(3) . . . . ?
Cu4 N15 C39 C40 12.9(5) . . . . ?
Cu4 N11 C29 C28 170.7(4) . . . . ?
Cu4 N11 C29 C30 -3.0(6) . . . . ?
Cu4 N16 C40 C39 -11.2(5) . . . . ?
N7 N6 C16 C17 0.5(4) . . . . ?
N7 N6 C16 C15 -174.6(3) . . . . ?
N7 C18 C19 N8 3.8(5) . . . . ?
N6 N7 C18 C17 -0.8(4) . . . . ?
N6 N7 C18 C19 174.7(3) . . . . ?
N2 N3 C8 C9 -173.3(4) . . . . ?
N2 N3 C8 C7 0.6(5) . . . . ?
N2 C6 C7 C8 1.2(5) . . . . ?
N1 C4 C3 C2 -177.9(4) . . . . ?
N1 C5 C6 N2 5.7(6) . . . . ?
N1 C5 C6 C7 179.1(5) . . . . ?
N10 N11 C29 C28 1.1(6) . . . . ?
N10 N11 C29 C30 -172.6(5) . . . . ?
N5 C15 C16 N6 -10.8(5) . . . . ?
N5 C15 C16 C17 175.5(4) . . . . ?
N12 C31 C32 C33 -171.8(4) . . . . ?
N15 N14 C37 C36 -175.2(4) . . . . ?
N15 N14 C37 C38 0.0(5) . . . . ?
N15 C39 C38 C37 0.5(5) . . . . ?
N15 C39 C40 N16 0.0(6) . . . . ?
N9 C26 C27 N10 5.8(6) . . . . ?
N9 C26 C27 C28 -178.8(5) . . . . ?
C4 N1 C5 C6 112.7(4) . . . . ?
C4 C3 C2 C1 178.4(4) . . . . ?
N3 N2 C6 C5 174.2(4) . . . . ?
N3 N2 C6 C7 -0.8(5) . . . . ?
N3 C8 C9 N4 -14.7(5) . . . . ?
N3 C8 C7 C6 -1.1(5) . . . . ?
N13 C35 C34 C33 169.2(4) . . . . ?
N13 C36 C37 N14 -16.5(6) . . . . ?
N13 C36 C37 C38 169.9(5) . . . . ?
N11 N10 C27 C28 -0.8(5) . . . . ?
N11 N10 C27 C26 175.7(4) . . . . ?
N11 C29 C30 N12 -15.2(7) . . . 2 ?
N14 N15 C39 C38 -0.5(5) . . . . ?
N14 N15 C39 C40 176.7(4) . . . . ?
N14 C37 C38 C39 -0.3(5) . . . . ?
C39 N15 N14 Cu3 -166.0(3) . . . . ?
C39 N15 N14 C37 0.3(5) . . . . ?
C5 N1 C4 C3 -71.1(5) . . . . ?
C5 C6 C7 C8 -172.6(5) . . . . ?
C17 C18 C19 N8 178.0(4) . . . . ?
C28 C29 C30 N12 173.0(6) . . . 2 ?
C35 N13 C36 C37 -100.2(5) . . . . ?
C32 C33 C34 C35 -165.9(4) . . . . ?
C21 C22 C23 C24 -176.7(4) . . . . ?
C21 N16 C40 C39 120.3(4) 2 . . . ?
C29 C28 C27 N10 1.4(6) . . . . ?
C29 C28 C27 C26 -174.2(5) . . . . ?
C34 C33 C32 C31 166.0(4) . . . . ?
C12 C13 C14 N5 166.2(4) . . . . ?
C9 N4 C10 C11 70.7(5) . . . 2_566 ?
C9 C8 C7 C6 171.3(5) . . . . ?
C36 N13 C35 C34 71.4(5) . . . . ?
C36 C37 C38 C39 173.6(6) . . . . ?
C23 C24 C25 N9 -178.4(4) . . . . ?
C23 C22 C21 N16 175.3(4) . . . 2 ?
C15 N5 C14 C13 77.7(5) . . . . ?
C25 N9 C26 C27 111.2(4) . . . . ?
C25 C24 C23 C22 179.3(4) . . . . ?
C16 C17 C18 N7 1.1(5) . . . . ?
C16 C17 C18 C19 -173.4(4) . . . . ?
C26 N9 C25 C24 -75.5(5) . . . . ?
C14 N5 C15 C16 -106.0(4) . . . . ?
C14 C13 C12 C11 -168.8(4) . . . . ?
C18 N7 N6 Cu1 -163.0(3) . . . . ?
C18 N7 N6 C16 0.2(4) . . . . ?
C18 C17 C16 N6 -1.0(4) . . . . ?
C18 C17 C16 C15 173.0(4) . . . . ?
C19 N8 C20 C1 -76.8(5) . . . 2_566 ?
C38 C39 C40 N16 176.2(5) . . . . ?
C27 N10 N11 Cu4 -167.6(3) . . . . ?
C27 N10 N11 C29 -0.2(5) . . . . ?
C27 C28 C29 N11 -1.6(6) . . . . ?
C27 C28 C29 C30 170.6(6) . . . . ?
C6 N2 N3 Cu2 -163.9(3) . . . . ?
C6 N2 N3 C8 0.1(5) . . . . ?
C7 C8 C9 N4 173.3(5) . . . . ?
C30 N12 C31 C32 -71.3(5) 2 . . . ?
C40 C39 C38 C37 -175.9(5) . . . . ?
C20 N8 C19 C18 112.7(4) . . . . ?
C20 C1 C2 C3 -173.5(4) 2_566 . . . ?
C10 N4 C9 C8 -104.6(4) . . . . ?
C10 C11 C12 C13 170.9(4) 2_566 . . . ?
O42 Cl4 O48 Cu2 -62(7) . . . . ?
O44 Cl4 O48 Cu2 -167(7) . . . . ?
O46 Cl4 O48 Cu2 71(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method water
