# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1994270'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C66 H72 Cu4 N12 O12 S2, 4(Cl O4), 1.5(H2 O)'
_chemical_formula_sum            'C66 H75 Cl4 Cu4 N12 O29.50 S2'
_chemical_formula_weight         1968.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.0508(7)
_cell_length_b                   17.7526(7)
_cell_length_c                   24.8923(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7976.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.329
_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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55448
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         1.609
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5267
_reflns_number_total             7019
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+58.9849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12A,H12B} of C12, {H13A,H13B} of C13, {H19A,H19B} of C19,
   {H20A,H20B} of C20, {H21A,H21B} of C21, {H22A,H22B} of C22, {H28A,H28B} of
  C28
 At 1.5 times of:
  All O(H) groups, {H2A,H2B} of C33, All O(H,H) groups
2. Restrained distances
 O2-H2B
 0.82 with sigma of 0.01
 O2-H2A
 0.82 with sigma of 0.01
 O17-H17A = O17-H17A_$1
 0.85 with sigma of 0.01
 Cl1-O7 = Cl1-O8 = Cl1-O9 = Cl1-O10 = Cl1-O11
 1.43 with sigma of 0.01
 H2B-H2A
 1.296731 with sigma of 0.02
 H17A_$1-H17A
 1.387434 with sigma of 0.02
3. Others
 Fixed Sof: O8(0.5) O10(0.5) O16(0.5) H16A(0.5) H16B(0.5) O17(0.25) H17A(0.5)
4.a Free rotating group:
 O16(H16A,H16B)
4.b Rotating group:
 O1(H1A,H1B)
4.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C28(H28A,H28B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.24441(4) 0.93439(4) 0.00645(3) 0.01692(18) Uani 1 1 d . . . . .
Cu2 Cu 0.21577(4) 0.87302(4) 0.24535(3) 0.01957(19) Uani 1 1 d . . . . .
S1 S 0.00177(8) 0.86996(8) 0.12907(6) 0.0206(3) Uani 1 1 d . . . . .
Cl1 Cl 0.45983(11) 0.02881(17) 0.35044(9) 0.0681(7) Uani 1 1 d D . . . .
Cl2 Cl 0.48342(8) 0.71323(8) 0.08197(6) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.2680(3) 1.0360(3) 0.03412(19) 0.0206(11) Uani 1 1 d . . . . .
N2 N 0.3527(2) 0.9130(3) 0.02292(18) 0.0172(10) Uani 1 1 d . . . . .
N3 N 0.2480(3) 0.8334(3) -0.02742(18) 0.0181(10) Uani 1 1 d . . . . .
N4 N 0.3238(3) 0.9012(3) 0.22732(18) 0.0182(10) Uani 1 1 d . . . . .
N5 N 0.1946(3) 0.9732(3) 0.21425(18) 0.0212(11) Uani 1 1 d . . . . .
N6 N 0.2605(3) 0.7837(3) 0.28028(18) 0.0234(11) Uani 1 1 d . . . . .
O1 O 0.2705(3) 0.9862(2) -0.08069(16) 0.0327(11) Uani 1 1 d . . . . .
H1A H 0.311430 0.967558 -0.093476 0.049 Uiso 1 1 d GR . . . .
H1B H 0.234701 0.975317 -0.102757 0.049 Uiso 1 1 d GR . . . .
O2 O 0.1711(3) 0.8000(3) 0.18150(18) 0.0361(11) Uani 1 1 d D . . . .
O3 O 0.1376(2) 0.9452(2) 0.01782(15) 0.0209(9) Uani 1 1 d . . . . .
O4 O 0.1568(2) 0.8614(2) 0.08280(16) 0.0234(9) Uani 1 1 d . . . . .
O5 O -0.1951(2) 0.9508(2) 0.16490(15) 0.0233(9) Uani 1 1 d . . . . .
O6 O -0.1235(2) 0.8701(2) 0.20982(15) 0.0228(9) Uani 1 1 d . . . . .
O7 O 0.4853(4) -0.0149(4) 0.3062(3) 0.0778(19) Uiso 1 1 d D . . . .
O8 O 0.4754(17) 0.1065(8) 0.3375(12) 0.200(12) Uiso 0.5 1 d D . . . .
O9 O 0.5179(5) 0.0664(5) 0.3756(4) 0.115(3) Uiso 1 1 d D . . . .
O10 O 0.4280(6) -0.0236(6) 0.3895(4) 0.058(3) Uiso 0.5 1 d D . . . .
O11 O 0.3972(5) 0.0731(5) 0.3367(4) 0.122(3) Uiso 1 1 d D . . . .
O12 O 0.5221(3) 0.7766(3) 0.0599(2) 0.0432(13) Uani 1 1 d . . . . .
O13 O 0.5345(2) 0.6540(2) 0.0939(2) 0.0338(11) Uani 1 1 d . . . . .
O14 O 0.4471(3) 0.7351(3) 0.1305(2) 0.0536(15) Uani 1 1 d . . . . .
O15 O 0.4290(3) 0.6884(3) 0.0444(3) 0.0645(17) Uani 1 1 d . . . . .
O16 O 0.0787(6) 0.6837(7) 0.2003(6) 0.063(3) Uani 0.5 1 d . . . . .
H16A H 0.048866 0.648400 0.192134 0.094 Uiso 0.5 1 d G . . . .
H16B H 0.060314 0.709953 0.225546 0.094 Uiso 0.5 1 d G . . . .
O17 O 0.000000 0.7812(10) 0.250000 0.096(7) Uani 0.5 2 d DS T P . .
H17A H 0.035(6) 0.8088(15) 0.262(10) 0.143 Uiso 0.5 1 d DR . . . .
C1 C 0.1170(3) 0.9083(3) 0.0592(2) 0.0190(12) Uani 1 1 d . . . . .
C2 C 0.0419(3) 0.9256(3) 0.0797(2) 0.0175(12) Uani 1 1 d . . . . .
C3 C -0.0019(3) 0.9857(3) 0.0675(2) 0.0204(12) Uani 1 1 d . . . . .
H3 H 0.011201 1.023008 0.041886 0.024 Uiso 1 1 calc R . . . .
C4 C -0.0686(3) 0.9870(3) 0.0968(2) 0.0206(12) Uani 1 1 d . . . . .
H4 H -0.105355 1.024819 0.092594 0.025 Uiso 1 1 calc R . . . .
C5 C -0.0750(3) 0.9284(3) 0.1318(2) 0.0177(12) Uani 1 1 d . . . . .
C6 C -0.1355(3) 0.9159(3) 0.1709(2) 0.0179(12) Uani 1 1 d . . . . .
C7 C 0.1904(3) 0.7914(3) -0.0434(2) 0.0210(13) Uani 1 1 d . . . . .
H7 H 0.141643 0.809838 -0.037674 0.025 Uiso 1 1 calc R . . . .
C8 C 0.1993(3) 0.7221(3) -0.0679(2) 0.0224(13) Uani 1 1 d . . . . .
H8 H 0.157562 0.693545 -0.079133 0.027 Uiso 1 1 calc R . . . .
C9 C 0.2704(4) 0.6954(3) -0.0757(2) 0.0260(14) Uani 1 1 d . . . . .
H9 H 0.278025 0.647608 -0.091965 0.031 Uiso 1 1 calc R . . . .
C10 C 0.3308(3) 0.7387(3) -0.0596(2) 0.0238(13) Uani 1 1 d . . . . .
H10 H 0.379938 0.721148 -0.065006 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3179(3) 0.8079(3) -0.0357(2) 0.0194(12) Uani 1 1 d . . . . .
C12 C 0.3794(3) 0.8608(3) -0.0200(2) 0.0202(13) Uani 1 1 d . . . . .
H12A H 0.422367 0.831630 -0.006748 0.024 Uiso 1 1 calc R . . . .
H12B H 0.395387 0.890186 -0.051760 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3924(3) 0.9869(3) 0.0216(2) 0.0236(13) Uani 1 1 d . . . . .
H13A H 0.412074 0.995716 -0.015037 0.028 Uiso 1 1 calc R . . . .
H13B H 0.434856 0.985321 0.046702 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3421(3) 1.0507(3) 0.0368(2) 0.0220(13) Uani 1 1 d . . . . .
C15 C 0.3676(4) 1.1211(3) 0.0505(3) 0.0304(15) Uani 1 1 d . . . . .
H15 H 0.419338 1.130689 0.051932 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3179(4) 1.1777(3) 0.0620(2) 0.0336(16) Uani 1 1 d . . . . .
H16 H 0.335008 1.226447 0.071738 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2431(4) 1.1628(3) 0.0593(2) 0.0314(15) Uani 1 1 d . . . . .
H17 H 0.208044 1.201180 0.067063 0.038 Uiso 1 1 calc R . . . .
C18 C 0.2199(4) 1.0918(3) 0.0451(2) 0.0236(13) Uani 1 1 d . . . . .
H18 H 0.168304 1.081769 0.043104 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3617(3) 0.8751(3) 0.0761(2) 0.0181(12) Uani 1 1 d . . . . .
H19A H 0.415373 0.868854 0.083064 0.022 Uiso 1 1 calc R . . . .
H19B H 0.339969 0.823993 0.073505 0.022 Uiso 1 1 calc R . . . .
C20 C 0.3272(3) 0.9146(3) 0.1247(2) 0.0188(12) Uani 1 1 d . . . . .
H20A H 0.342894 0.968052 0.125880 0.023 Uiso 1 1 calc R . . . .
H20B H 0.272495 0.912832 0.122479 0.023 Uiso 1 1 calc R . . . .
C21 C 0.3539(3) 0.8734(3) 0.1747(2) 0.0199(12) Uani 1 1 d . . . . .
H21A H 0.340836 0.819533 0.171024 0.024 Uiso 1 1 calc R . . . .
H21B H 0.408593 0.876817 0.176030 0.024 Uiso 1 1 calc R . . . .
C22 C 0.3669(3) 0.8643(4) 0.2720(2) 0.0275(14) Uani 1 1 d . . . . .
H22A H 0.365038 0.896296 0.304562 0.033 Uiso 1 1 calc R . . . .
H22B H 0.419418 0.858811 0.261192 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3345(4) 0.7877(4) 0.2843(2) 0.0256(14) Uani 1 1 d . . . . .
C24 C 0.3765(4) 0.7274(4) 0.3028(2) 0.0352(17) Uani 1 1 d . . . . .
H24 H 0.428950 0.730373 0.304731 0.042 Uiso 1 1 calc R . . . .
C25 C 0.3389(4) 0.6624(4) 0.3183(3) 0.0387(18) Uani 1 1 d . . . . .
H25 H 0.366013 0.620137 0.330954 0.046 Uiso 1 1 calc R . . . .
C26 C 0.2637(4) 0.6591(4) 0.3155(3) 0.0364(17) Uani 1 1 d . . . . .
H26 H 0.237942 0.615365 0.327151 0.044 Uiso 1 1 calc R . . . .
C27 C 0.2256(4) 0.7204(4) 0.2955(2) 0.0301(15) Uani 1 1 d . . . . .
H27 H 0.173228 0.717700 0.292325 0.036 Uiso 1 1 calc R . . . .
C28 C 0.3259(3) 0.9852(3) 0.2311(2) 0.0250(14) Uani 1 1 d . . . . .
H28A H 0.368056 1.004766 0.209877 0.030 Uiso 1 1 calc R . . . .
H28B H 0.333147 1.000414 0.269014 0.030 Uiso 1 1 calc R . . . .
C29 C 0.2550(3) 1.0183(3) 0.2104(2) 0.0216(13) Uani 1 1 d . . . . .
C30 C 0.2485(4) 1.0915(4) 0.1913(2) 0.0288(14) Uani 1 1 d . . . . .
H30 H 0.291180 1.122457 0.187715 0.035 Uiso 1 1 calc R . . . .
C31 C 0.1794(4) 1.1189(4) 0.1778(2) 0.0316(15) Uani 1 1 d . . . . .
H31 H 0.173970 1.169224 0.165433 0.038 Uiso 1 1 calc R . . . .
C32 C 0.1180(4) 1.0726(4) 0.1822(2) 0.0303(15) Uani 1 1 d . . . . .
H32 H 0.070114 1.090650 0.172892 0.036 Uiso 1 1 calc R . . . .
C33 C 0.1275(3) 0.9999(3) 0.2004(2) 0.0237(13) Uani 1 1 d . . . . .
H33 H 0.085566 0.967754 0.203277 0.028 Uiso 1 1 calc R . . . .
H2A H 0.161(3) 0.817(3) 0.1520(13) 0.036 Uiso 1 1 d DR . . . .
H2B H 0.135(2) 0.776(3) 0.191(2) 0.036 Uiso 1 1 d 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 N1 1.978(5) . ?
Cu1 N2 2.033(5) . ?
Cu1 N3 1.982(5) . ?
Cu1 O1 2.402(4) . ?
Cu1 O3 1.958(4) . ?
Cu2 N4 2.062(5) . ?
Cu2 N5 1.978(5) . ?
Cu2 N6 1.981(5) . ?
Cu2 O2 2.204(4) . ?
Cu2 O6 2.006(4) 3 ?
S1 C2 1.734(6) . ?
S1 C5 1.733(6) . ?
Cl1 O7 1.424(6) . ?
Cl1 O8 1.444(10) . ?
Cl1 O9 1.391(7) . ?
Cl1 O10 1.463(8) . ?
Cl1 O11 1.419(7) . ?
Cl2 O12 1.433(5) . ?
Cl2 O13 1.429(4) . ?
Cl2 O14 1.428(5) . ?
Cl2 O15 1.426(5) . ?
N1 C14 1.363(8) . ?
N1 C18 1.345(7) . ?
N2 C12 1.494(7) . ?
N2 C13 1.496(7) . ?
N2 C19 1.495(7) . ?
N3 C7 1.341(7) . ?
N3 C11 1.356(7) . ?
N4 C21 1.501(7) . ?
N4 C22 1.508(7) . ?
N4 C28 1.494(7) . ?
N5 C29 1.355(8) . ?
N5 C33 1.346(7) . ?
N6 C23 1.340(8) . ?
N6 C27 1.343(8) . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8695 . ?
O2 H2A 0.816(10) . ?
O2 H2B 0.818(10) . ?
O3 C1 1.275(7) . ?
O4 C1 1.247(7) . ?
O5 C6 1.251(7) . ?
O6 C6 1.283(7) . ?
O8 O9 1.41(3) . ?
O8 O11 1.53(3) . ?
O16 H16A 0.8502 . ?
O16 H16B 0.8503 . ?
O17 H17A 0.850(7) 3 ?
O17 H17A 0.850(7) . ?
C1 C2 1.482(8) . ?
C2 C3 1.363(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.361(8) . ?
C5 C6 1.480(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(8) . ?
C11 C12 1.505(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.500(8) . ?
C14 C15 1.375(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(9) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.512(9) . ?
C23 C24 1.391(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(9) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.499(8) . ?
C29 C30 1.388(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(9) . ?
C33 H33 0.9500 . ?

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
N1 Cu1 N2 83.84(19) . . ?
N1 Cu1 N3 165.0(2) . . ?
N1 Cu1 O1 85.60(17) . . ?
N2 Cu1 O1 93.74(17) . . ?
N3 Cu1 N2 83.42(19) . . ?
N3 Cu1 O1 87.45(17) . . ?
O3 Cu1 N1 94.17(18) . . ?
O3 Cu1 N2 159.35(17) . . ?
O3 Cu1 N3 100.51(18) . . ?
O3 Cu1 O1 106.63(16) . . ?
N4 Cu2 O2 109.39(19) . . ?
N5 Cu2 N4 83.02(19) . . ?
N5 Cu2 N6 166.1(2) . . ?
N5 Cu2 O2 100.14(18) . . ?
N5 Cu2 O6 94.65(18) . 3 ?
N6 Cu2 N4 84.52(19) . . ?
N6 Cu2 O2 89.72(19) . . ?
N6 Cu2 O6 94.23(18) . 3 ?
O6 Cu2 N4 155.87(17) 3 . ?
O6 Cu2 O2 94.69(18) 3 . ?
C5 S1 C2 91.2(3) . . ?
O7 Cl1 O8 106.6(13) . . ?
O7 Cl1 O10 107.1(6) . . ?
O8 Cl1 O10 146.3(13) . . ?
O9 Cl1 O7 111.5(5) . . ?
O9 Cl1 O8 59.7(12) . . ?
O9 Cl1 O10 107.6(6) . . ?
O9 Cl1 O11 116.3(6) . . ?
O11 Cl1 O7 111.9(5) . . ?
O11 Cl1 O8 64.6(13) . . ?
O11 Cl1 O10 101.5(6) . . ?
O13 Cl2 O12 110.1(3) . . ?
O14 Cl2 O12 109.5(3) . . ?
O14 Cl2 O13 108.7(3) . . ?
O15 Cl2 O12 109.1(3) . . ?
O15 Cl2 O13 110.6(3) . . ?
O15 Cl2 O14 108.9(4) . . ?
C14 N1 Cu1 113.7(4) . . ?
C18 N1 Cu1 127.1(4) . . ?
C18 N1 C14 118.8(5) . . ?
C12 N2 Cu1 106.3(3) . . ?
C12 N2 C13 111.9(4) . . ?
C12 N2 C19 108.6(4) . . ?
C13 N2 Cu1 107.0(3) . . ?
C19 N2 Cu1 111.6(3) . . ?
C19 N2 C13 111.3(4) . . ?
C7 N3 Cu1 127.2(4) . . ?
C7 N3 C11 119.3(5) . . ?
C11 N3 Cu1 113.4(4) . . ?
C21 N4 Cu2 116.9(3) . . ?
C21 N4 C22 108.3(4) . . ?
C22 N4 Cu2 102.8(3) . . ?
C28 N4 Cu2 104.6(3) . . ?
C28 N4 C21 112.0(4) . . ?
C28 N4 C22 112.0(4) . . ?
C29 N5 Cu2 113.8(4) . . ?
C33 N5 Cu2 126.1(4) . . ?
C33 N5 C29 119.9(5) . . ?
C23 N6 Cu2 113.3(4) . . ?
C23 N6 C27 119.4(5) . . ?
C27 N6 Cu2 127.0(4) . . ?
Cu1 O1 H1A 110.6 . . ?
Cu1 O1 H1B 109.9 . . ?
H1A O1 H1B 108.4 . . ?
Cu2 O2 H2A 121(5) . . ?
Cu2 O2 H2B 113(5) . . ?
H2A O2 H2B 106(3) . . ?
C1 O3 Cu1 110.7(3) . . ?
C6 O6 Cu2 105.2(3) . 3 ?
Cl1 O8 O11 56.9(7) . . ?
O9 O8 Cl1 58.3(7) . . ?
O9 O8 O11 108.3(11) . . ?
Cl1 O9 O8 62.0(8) . . ?
Cl1 O11 O8 58.5(7) . . ?
H16A O16 H16B 109.5 . . ?
H17A O17 H17A 110(3) . 3 ?
O3 C1 C2 116.1(5) . . ?
O4 C1 O3 123.7(5) . . ?
O4 C1 C2 120.2(5) . . ?
C1 C2 S1 120.6(4) . . ?
C3 C2 S1 111.2(4) . . ?
C3 C2 C1 128.1(5) . . ?
C2 C3 H3 123.4 . . ?
C2 C3 C4 113.2(5) . . ?
C4 C3 H3 123.4 . . ?
C3 C4 H4 123.5 . . ?
C5 C4 C3 113.1(5) . . ?
C5 C4 H4 123.5 . . ?
C4 C5 S1 111.4(4) . . ?
C4 C5 C6 126.8(5) . . ?
C6 C5 S1 121.7(4) . . ?
O5 C6 O6 123.4(5) . . ?
O5 C6 C5 118.8(5) . . ?
O6 C6 C5 117.8(5) . . ?
N3 C7 H7 118.8 . . ?
N3 C7 C8 122.4(5) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(6) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
N3 C11 C10 121.2(5) . . ?
N3 C11 C12 115.9(5) . . ?
C10 C11 C12 122.7(5) . . ?
N2 C12 C11 109.6(4) . . ?
N2 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N2 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
N2 C13 C14 111.5(5) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N1 C14 C13 115.9(5) . . ?
N1 C14 C15 120.9(6) . . ?
C15 C14 C13 123.1(6) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
N1 C18 C17 122.0(6) . . ?
N1 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
N2 C19 H19A 108.1 . . ?
N2 C19 H19B 108.1 . . ?
N2 C19 C20 116.7(4) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 C19 107.3(4) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
N4 C21 C20 116.2(4) . . ?
N4 C21 H21A 108.2 . . ?
N4 C21 H21B 108.2 . . ?
C20 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
N4 C22 H22A 109.7 . . ?
N4 C22 H22B 109.7 . . ?
N4 C22 C23 109.9(5) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
N6 C23 C22 114.8(5) . . ?
N6 C23 C24 121.8(6) . . ?
C24 C23 C22 123.3(6) . . ?
C23 C24 H24 121.2 . . ?
C23 C24 C25 117.7(7) . . ?
C25 C24 H24 121.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.7(7) . . ?
C27 C26 H26 120.6 . . ?
N6 C27 C26 121.8(7) . . ?
N6 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N4 C28 H28A 109.6 . . ?
N4 C28 H28B 109.6 . . ?
N4 C28 C29 110.3(5) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
N5 C29 C28 115.5(5) . . ?
N5 C29 C30 120.6(6) . . ?
C30 C29 C28 123.8(6) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(6) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(6) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(6) . . ?
C33 C32 H32 120.6 . . ?
N5 C33 C32 121.7(6) . . ?
N5 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O10 0.87 2.37 3.012(12) 131.4 7_565 yes
O1 H1A O11 0.87 2.44 3.250(11) 156.0 7_565 yes
O1 H1B O5 0.87 2.15 2.738(6) 124.5 5_575 yes
O16 H16A Cl1 0.85 2.87 3.709(11) 171.4 6_566 yes
O16 H16A O8 0.85 1.69 2.50(2) 157.7 6_566 yes
O16 H16A O9 0.85 2.30 3.017(15) 142.8 6_566 yes
O16 H16B O17 0.85 1.78 2.559(17) 152.0 . yes
O17 H17A S1 0.850(7) 3.0(2) 3.398(9) 110(19) 3 yes
O17 H17A O6 0.850(7) 2.059(12) 2.908(11) 177(2) 3 yes
C7 H7 O13 0.95 2.47 3.231(7) 136.8 4_465 yes
C8 H8 O12 0.95 2.55 3.206(8) 126.5 4_465 yes
C12 H12A O12 0.99 2.64 3.582(8) 160.0 . yes
C13 H13A O10 0.99 2.44 3.412(12) 165.6 7_565 yes
C13 H13B O9 0.99 2.56 3.342(11) 136.1 3_665 yes
C15 H15 O9 0.95 2.42 2.933(10) 113.9 3_665 yes
C17 H17 O15 0.95 2.55 3.163(9) 122.6 8_665 yes
C18 H18 O3 0.95 2.57 3.073(7) 113.7 . yes
C18 H18 O15 0.95 2.58 3.189(8) 122.0 8_665 yes
C19 H19A O12 0.99 2.59 3.405(7) 139.3 . yes
C20 H20B O4 0.99 2.48 3.383(7) 150.8 . yes
C21 H21A O14 0.99 2.63 3.174(7) 114.4 . yes
C26 H26 O11 0.95 2.56 3.324(11) 137.2 8_665 yes
C28 H28B O11 0.99 2.42 3.317(11) 150.9 1_565 yes
C30 H30 O16 0.95 2.61 3.529(14) 163.7 8_665 yes
C33 H33 S1 0.95 2.95 3.691(6) 135.6 . yes
O2 H2A O4 0.816(10) 1.895(14) 2.700(6) 169(6) . yes
O2 H2B O16 0.818(10) 1.94(4) 2.696(12) 153(7) . yes

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 N1 C14 C13 -3.3(6) . . . . ?
Cu1 N1 C14 C15 174.0(4) . . . . ?
Cu1 N1 C18 C17 -173.5(4) . . . . ?
Cu1 N2 C12 C11 -35.2(5) . . . . ?
Cu1 N2 C13 C14 28.9(5) . . . . ?
Cu1 N2 C19 C20 -54.5(5) . . . . ?
Cu1 N3 C7 C8 178.4(4) . . . . ?
Cu1 N3 C11 C10 -179.1(4) . . . . ?
Cu1 N3 C11 C12 -2.3(6) . . . . ?
Cu1 O3 C1 O4 -12.0(7) . . . . ?
Cu1 O3 C1 C2 166.2(4) . . . . ?
Cu2 N4 C21 C20 75.3(5) . . . . ?
Cu2 N4 C22 C23 39.8(5) . . . . ?
Cu2 N4 C28 C29 -37.1(5) . . . . ?
Cu2 N5 C29 C28 -1.2(6) . . . . ?
Cu2 N5 C29 C30 -177.4(4) . . . . ?
Cu2 N5 C33 C32 175.7(4) . . . . ?
Cu2 N6 C23 C22 11.6(6) . . . . ?
Cu2 N6 C23 C24 -173.6(5) . . . . ?
Cu2 N6 C27 C26 174.6(4) . . . . ?
Cu2 O6 C6 O5 -1.7(6) 3 . . . ?
Cu2 O6 C6 C5 177.3(4) 3 . . . ?
S1 C2 C3 C4 -1.2(6) . . . . ?
S1 C5 C6 O5 -167.3(4) . . . . ?
S1 C5 C6 O6 13.6(7) . . . . ?
N1 C14 C15 C16 0.4(9) . . . . ?
N2 C13 C14 N1 -17.9(7) . . . . ?
N2 C13 C14 C15 164.9(5) . . . . ?
N2 C19 C20 C21 -170.8(5) . . . . ?
N3 C7 C8 C9 0.5(8) . . . . ?
N3 C11 C12 N2 26.0(6) . . . . ?
N4 C22 C23 N6 -36.3(7) . . . . ?
N4 C22 C23 C24 149.0(5) . . . . ?
N4 C28 C29 N5 27.0(7) . . . . ?
N4 C28 C29 C30 -157.0(5) . . . . ?
N5 C29 C30 C31 1.8(8) . . . . ?
N6 C23 C24 C25 -1.4(9) . . . . ?
O3 C1 C2 S1 170.2(4) . . . . ?
O3 C1 C2 C3 -14.8(8) . . . . ?
O4 C1 C2 S1 -11.6(7) . . . . ?
O4 C1 C2 C3 163.4(6) . . . . ?
O7 Cl1 O8 O9 -105.6(9) . . . . ?
O7 Cl1 O8 O11 106.8(8) . . . . ?
O7 Cl1 O9 O8 97.2(15) . . . . ?
O7 Cl1 O11 O8 -98.6(15) . . . . ?
O9 Cl1 O8 O11 -147.6(15) . . . . ?
O9 Cl1 O11 O8 31.1(15) . . . . ?
O9 O8 O11 Cl1 -28.7(11) . . . . ?
O10 Cl1 O8 O9 76(2) . . . . ?
O10 Cl1 O8 O11 -72(2) . . . . ?
O10 Cl1 O9 O8 -145.6(15) . . . . ?
O10 Cl1 O11 O8 147.5(15) . . . . ?
O11 Cl1 O8 O9 147.6(15) . . . . ?
O11 Cl1 O9 O8 -32.7(16) . . . . ?
O11 O8 O9 Cl1 28.2(11) . . . . ?
C1 C2 C3 C4 -176.5(5) . . . . ?
C2 S1 C5 C4 -0.4(4) . . . . ?
C2 S1 C5 C6 -176.5(5) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 S1 -0.2(6) . . . . ?
C3 C4 C5 C6 175.7(5) . . . . ?
C4 C5 C6 O5 17.3(9) . . . . ?
C4 C5 C6 O6 -161.8(5) . . . . ?
C5 S1 C2 C1 176.6(5) . . . . ?
C5 S1 C2 C3 0.9(4) . . . . ?
C7 N3 C11 C10 -0.9(8) . . . . ?
C7 N3 C11 C12 175.9(5) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 N3 0.4(8) . . . . ?
C9 C10 C11 C12 -176.2(5) . . . . ?
C10 C11 C12 N2 -157.3(5) . . . . ?
C11 N3 C7 C8 0.4(8) . . . . ?
C12 N2 C13 C14 145.0(5) . . . . ?
C12 N2 C19 C20 -171.4(5) . . . . ?
C13 N2 C12 C11 -151.7(5) . . . . ?
C13 N2 C19 C20 64.9(6) . . . . ?
C13 C14 C15 C16 177.5(6) . . . . ?
C14 N1 C18 C17 -0.4(8) . . . . ?
C14 C15 C16 C17 -0.4(9) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C17 C18 N1 0.3(9) . . . . ?
C18 N1 C14 C13 -177.3(5) . . . . ?
C18 N1 C14 C15 0.0(8) . . . . ?
C19 N2 C12 C11 84.9(5) . . . . ?
C19 N2 C13 C14 -93.2(5) . . . . ?
C19 C20 C21 N4 -177.4(5) . . . . ?
C21 N4 C22 C23 -84.5(6) . . . . ?
C21 N4 C28 C29 90.5(5) . . . . ?
C22 N4 C21 C20 -169.3(5) . . . . ?
C22 N4 C28 C29 -147.7(5) . . . . ?
C22 C23 C24 C25 173.0(6) . . . . ?
C23 N6 C27 C26 0.4(9) . . . . ?
C23 C24 C25 C26 -0.3(10) . . . . ?
C24 C25 C26 C27 2.0(10) . . . . ?
C25 C26 C27 N6 -2.1(9) . . . . ?
C27 N6 C23 C22 -173.4(5) . . . . ?
C27 N6 C23 C24 1.3(8) . . . . ?
C28 N4 C21 C20 -45.4(6) . . . . ?
C28 N4 C22 C23 151.6(5) . . . . ?
C28 C29 C30 C31 -174.0(6) . . . . ?
C29 N5 C33 C32 -0.1(8) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C31 C32 C33 N5 0.5(9) . . . . ?
C33 N5 C29 C28 175.1(5) . . . . ?
C33 N5 C29 C30 -1.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1994271'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-04-01 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_audit_creation_date             2019-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H38 Cu2 N6 O6 S), 4(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C68 H80 Cl4 Cu4 N12 O30 S2'
_chemical_formula_weight         2005.52
_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'
S S 0.1246 0.1234 '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                   15.352(5)
_cell_length_b                   15.546(5)
_cell_length_c                   19.838(6)
_cell_angle_alpha                73.309(9)
_cell_angle_beta                 78.299(12)
_cell_angle_gamma                63.132(9)
_cell_volume                     4031(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    824
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.0209
_cell_measurement_theta_min      2.6609
_shelx_estimated_absorpt_T_max   0.7448
_shelx_estimated_absorpt_T_min   0.5118
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.2004
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        22.481
_diffrn_reflns_theta_max         22.481
_diffrn_reflns_theta_min         1.076
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4586
_reflns_number_total             9743
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         9743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1965
_refine_ls_R_factor_gt           0.0915
_refine_ls_restrained_S_all      1.011
_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)+(0.1044P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O10) = Uanis(O12) = Uanis(O11) = Uanis(O9) = Uanis(O5) = Uanis(O6) =
Uanis(O3) = Uanis(O4)
Uanis(C29) = Uanis(C16) = Uanis(C18) = Uanis(C45) = Uanis(C48) = Uanis(C68) =
Uanis(C50) = Uanis(C55) = Uanis(C64) = Uanis(C39) = Uanis(C37) = Uanis(C59) =
Uanis(C42) = Uanis(C30)
Uanis(N4) = Uanis(N7) = Uanis(N12)
3.a Free rotating group:
 O29(H29C,H29D), O30(H30A,H30B)
3.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O7(H7A,H7B), O8(H8A,H8B)
3.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B), C46(H46A,H46B),
 C47(H47A,H47B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C63(H63A,H63B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32),
  C33(H33), C34(H34), C37(H37), C38(H38), C41(H41), C42(H42), C43(H43),
 C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C59(H59), C60(H60), C61(H61),
  C62(H62), C65(H65), C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.67055(13) 0.71587(14) 0.54184(9) 0.0247(5) Uani 1 1 d . . . . .
Cu2 Cu 1.00421(13) 0.90477(14) 0.31974(10) 0.0265(5) Uani 1 1 d . . . . .
Cu3 Cu 0.60748(13) 0.48877(14) 0.17792(10) 0.0275(5) Uani 1 1 d . . . . .
Cu4 Cu 0.80245(13) 0.81297(13) -0.04698(9) 0.0246(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3416(4) 0.6585(4) 0.5166(3) 0.0625(16) Uani 1 1 d . . . . .
Cl2 Cl 0.8532(3) 0.1441(3) 0.0090(3) 0.0430(12) Uani 1 1 d . . . . .
Cl3 Cl 0.4609(3) 0.0175(3) 0.7591(2) 0.0370(11) Uani 1 1 d . . . . .
Cl4 Cl 0.0048(3) 0.5073(3) 0.7400(2) 0.0386(11) Uani 1 1 d . . . . .
S1 S 0.8687(3) 0.8967(3) 0.6088(2) 0.0311(11) Uani 1 1 d . . . . .
S2 S 0.5731(3) 0.6635(3) -0.1042(2) 0.0297(11) Uani 1 1 d . . . . .
O1 O 0.5829(7) 0.6193(7) 0.6054(5) 0.036(3) Uani 1 1 d . . . . .
H1A H 0.535428 0.631112 0.581364 0.054 Uiso 1 1 d GR . . . .
H1B H 0.552950 0.639744 0.644064 0.054 Uiso 1 1 d GR . . . .
O2 O 0.9585(7) 0.8492(8) 0.4365(5) 0.035(3) Uani 1 1 d . . . . .
H2A H 0.974791 0.874617 0.464832 0.053 Uiso 1 1 d GR . . . .
H2B H 0.993417 0.783614 0.451135 0.053 Uiso 1 1 d GR . . . .
O3 O 0.8724(7) 1.0155(7) 0.7574(5) 0.0310(10) Uani 1 1 d . . . . .
O4 O 0.9328(7) 1.0326(7) 0.6436(5) 0.0310(10) Uani 1 1 d . . . . .
O5 O 0.7070(7) 0.7587(7) 0.6110(5) 0.0310(10) Uani 1 1 d . . . . .
O6 O 0.8149(7) 0.7941(7) 0.5264(5) 0.0310(10) Uani 1 1 d . . . . .
O7 O 0.6551(7) 0.5424(8) 0.0636(5) 0.034(3) Uani 1 1 d . . . . .
H7A H 0.621244 0.610363 0.048763 0.051 Uiso 1 1 d GR . . . .
H7B H 0.637211 0.520727 0.031610 0.051 Uiso 1 1 d GR . . . .
O8 O 0.8856(7) 0.9119(7) -0.1074(5) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.881118 0.952158 -0.081478 0.055 Uiso 1 1 d GR . . . .
H8B H 0.855369 0.953180 -0.145377 0.055 Uiso 1 1 d GR . . . .
O9 O 0.7622(7) 0.7720(7) -0.1157(5) 0.0310(10) Uani 1 1 d . . . . .
O10 O 0.6864(7) 0.7079(7) -0.0192(5) 0.0310(10) Uani 1 1 d . . . . .
O11 O 0.5105(7) 0.5903(7) -0.2577(5) 0.0310(10) Uani 1 1 d . . . . .
O12 O 0.4514(7) 0.5815(7) -0.1437(5) 0.0310(10) Uani 1 1 d . . . . .
O13 O 0.3970(9) 0.6501(10) 0.5690(6) 0.061(4) Uani 1 1 d . . . . .
O14 O 0.2585(15) 0.651(2) 0.5400(9) 0.211(14) Uani 1 1 d . . . . .
O15 O 0.3961(19) 0.572(2) 0.4894(18) 0.245(16) Uani 1 1 d . . . . .
O16 O 0.3332(14) 0.7322(13) 0.4591(9) 0.138(9) Uani 1 1 d . . . . .
O17 O 0.8349(10) 0.2455(9) -0.0286(7) 0.073(4) Uani 1 1 d . . . . .
O18 O 0.9443(10) 0.0974(10) 0.0436(7) 0.074(4) Uani 1 1 d . . . . .
O19 O 0.8612(10) 0.0870(9) -0.0412(7) 0.065(4) Uani 1 1 d . . . . .
O20 O 0.7746(10) 0.1455(11) 0.0616(7) 0.084(5) Uani 1 1 d . . . . .
O21 O 0.4969(10) 0.0931(9) 0.7514(7) 0.075(4) Uani 1 1 d . . . . .
O22 O 0.5208(8) -0.0730(8) 0.8053(5) 0.047(3) Uani 1 1 d . . . . .
O23 O 0.4625(10) 0.0004(9) 0.6913(6) 0.065(4) Uani 1 1 d . . . . .
O24 O 0.3608(9) 0.0540(9) 0.7898(6) 0.063(4) Uani 1 1 d . . . . .
O25 O 0.0314(9) 0.5104(9) 0.8058(6) 0.055(3) Uani 1 1 d . . . . .
O26 O 0.0919(9) 0.4727(10) 0.6942(6) 0.065(4) Uani 1 1 d . . . . .
O27 O -0.0386(9) 0.4361(9) 0.7577(7) 0.073(4) Uani 1 1 d . . . . .
O28 O -0.0604(8) 0.6036(8) 0.7065(6) 0.056(4) Uani 1 1 d . . . . .
O29 O 0.9178(10) 0.1193(12) 0.4939(7) 0.071(4) Uani 1 1 d . . . . .
H29C H 0.864997 0.173947 0.485613 0.106 Uiso 1 1 d G . . . .
H29D H 0.902734 0.085665 0.534103 0.106 Uiso 1 1 d G . . . .
O30 O 0.6376(9) 0.4076(8) 0.0026(6) 0.048(3) Uani 1 1 d . . . . .
H30A H 0.616129 0.394218 0.046561 0.073 Uiso 1 1 d G . . . .
H30B H 0.693494 0.357299 -0.001594 0.073 Uiso 1 1 d G . . . .
N1 N 0.5388(9) 0.8304(8) 0.5305(7) 0.024(3) Uani 1 1 d . . . . .
N2 N 0.6543(8) 0.7051(8) 0.4468(6) 0.027(3) Uani 1 1 d . . . . .
N3 N 0.7885(8) 0.5898(9) 0.5408(6) 0.023(3) Uani 1 1 d . . . . .
N4 N 1.1211(9) 0.7781(9) 0.3139(6) 0.0260(18) Uani 1 1 d . . . . .
N5 N 0.9562(9) 0.8636(8) 0.2511(6) 0.022(3) Uani 1 1 d . . . . .
N6 N 0.8781(10) 1.0246(9) 0.3076(6) 0.030(3) Uani 1 1 d . . . . .
N7 N 0.7373(9) 0.3783(8) 0.1965(6) 0.0260(18) Uani 1 1 d . . . . .
N8 N 0.6472(8) 0.5474(8) 0.2396(6) 0.022(3) Uani 1 1 d . . . . .
N9 N 0.4852(9) 0.6153(9) 0.1761(6) 0.028(3) Uani 1 1 d . . . . .
N10 N 0.9321(9) 0.6971(8) -0.0330(6) 0.023(3) Uani 1 1 d . . . . .
N11 N 0.8147(8) 0.8193(8) 0.0505(6) 0.026(3) Uani 1 1 d . . . . .
N12 N 0.6843(9) 0.9372(8) -0.0407(6) 0.0260(18) Uani 1 1 d . . . . .
C1 C 0.7689(11) 0.7979(10) 0.5853(8) 0.026(4) Uani 1 1 d . . . . .
C2 C 0.7785(11) 0.8523(11) 0.6328(8) 0.029(4) Uani 1 1 d . . . . .
C3 C 0.7234(10) 0.8775(11) 0.6926(7) 0.025(4) Uani 1 1 d . . . . .
H3 H 0.669687 0.861090 0.712555 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7542(11) 0.9307(12) 0.7221(8) 0.035(4) Uani 1 1 d . . . . .
H4 H 0.724805 0.953696 0.764233 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8328(10) 0.9447(11) 0.6813(7) 0.022(4) Uani 1 1 d . . . . .
C6 C 0.8811(11) 1.0036(11) 0.6963(8) 0.027(4) Uani 1 1 d . . . . .
C7 C 0.4952(12) 0.8943(12) 0.5711(8) 0.032(4) Uani 1 1 d . . . . .
H7 H 0.529924 0.893838 0.605887 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3970(11) 0.9636(10) 0.5633(8) 0.027(4) Uani 1 1 d . . . . .
H8 H 0.364190 1.008276 0.593745 0.033 Uiso 1 1 calc R . . . .
C9 C 0.3498(12) 0.9651(12) 0.5108(8) 0.032(4) Uani 1 1 d . . . . .
H9 H 0.283806 1.011138 0.503677 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4004(13) 0.8986(12) 0.4691(9) 0.037(5) Uani 1 1 d . . . . .
H10 H 0.369117 0.899775 0.431933 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4938(11) 0.8309(10) 0.4791(8) 0.025(4) Uani 1 1 d . . . . .
C12 C 0.5450(11) 0.7474(11) 0.4423(8) 0.029(4) Uani 1 1 d . . . . .
H12A H 0.530443 0.771376 0.392108 0.035 Uiso 1 1 calc R . . . .
H12B H 0.521252 0.695330 0.464493 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7069(11) 0.6008(10) 0.4440(8) 0.028(4) Uani 1 1 d . . . . .
H13A H 0.730305 0.596157 0.394336 0.033 Uiso 1 1 calc R . . . .
H13B H 0.660759 0.569116 0.460389 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7936(11) 0.5441(12) 0.4884(8) 0.027(4) Uani 1 1 d . . . . .
C15 C 0.8672(13) 0.4542(12) 0.4795(8) 0.038(5) Uani 1 1 d . . . . .
H15 H 0.867926 0.422330 0.444970 0.046 Uiso 1 1 calc R . . . .
C16 C 0.9408(12) 0.4138(12) 0.5254(8) 0.0292(11) Uani 1 1 d . . . . .
H16 H 0.996126 0.354625 0.518996 0.035 Uiso 1 1 calc R . . . .
C17 C 0.9383(12) 0.4543(12) 0.5796(9) 0.040(5) Uani 1 1 d . . . . .
H17 H 0.988357 0.422353 0.611262 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8614(11) 0.5417(12) 0.5857(8) 0.0292(11) Uani 1 1 d . . . . .
H18 H 0.858103 0.570830 0.622754 0.035 Uiso 1 1 calc R . . . .
C19 C 0.6890(10) 0.7706(12) 0.3889(8) 0.031(4) Uani 1 1 d . . . . .
H19A H 0.668753 0.772653 0.343975 0.038 Uiso 1 1 calc R . . . .
H19B H 0.655138 0.838459 0.397250 0.038 Uiso 1 1 calc R . . . .
C20 C 0.7959(11) 0.7425(11) 0.3801(8) 0.035(4) Uani 1 1 d . . . . .
H20A H 0.829810 0.683822 0.358988 0.042 Uiso 1 1 calc R . . . .
H20B H 0.820356 0.724527 0.426939 0.042 Uiso 1 1 calc R . . . .
C21 C 0.8197(11) 0.8273(10) 0.3328(8) 0.030(4) Uani 1 1 d . . . . .
H21A H 0.766991 0.870940 0.300857 0.036 Uiso 1 1 calc R . . . .
H21B H 0.823325 0.867052 0.362231 0.036 Uiso 1 1 calc R . . . .
C22 C 0.9158(11) 0.7867(11) 0.2899(8) 0.027(4) Uani 1 1 d . . . . .
H22A H 0.907466 0.757524 0.254627 0.033 Uiso 1 1 calc R . . . .
H22B H 0.964621 0.732756 0.321540 0.033 Uiso 1 1 calc R . . . .
C23 C 0.8334(13) 1.0921(13) 0.3450(9) 0.041(5) Uani 1 1 d . . . . .
H23 H 0.868204 1.087091 0.381535 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7433(17) 1.1683(13) 0.3378(11) 0.060(6) Uani 1 1 d . . . . .
H24 H 0.716313 1.216579 0.365665 0.072 Uiso 1 1 calc R . . . .
C25 C 0.6947(13) 1.1691(13) 0.2864(12) 0.058(6) Uani 1 1 d . . . . .
H25 H 0.630233 1.219288 0.279308 0.069 Uiso 1 1 calc R . . . .
C26 C 0.7348(13) 1.1002(12) 0.2440(10) 0.047(5) Uani 1 1 d . . . . .
H26 H 0.698834 1.100980 0.209941 0.057 Uiso 1 1 calc R . . . .
C27 C 0.8291(12) 1.0312(12) 0.2543(8) 0.033(4) Uani 1 1 d . . . . .
C28 C 0.8830(11) 0.9544(11) 0.2091(8) 0.034(4) Uani 1 1 d . . . . .
H28A H 0.835584 0.938104 0.194148 0.041 Uiso 1 1 calc R . . . .
H28B H 0.916600 0.981550 0.166171 0.041 Uiso 1 1 calc R . . . .
C29 C 1.0496(10) 0.8124(11) 0.2081(8) 0.0292(11) Uani 1 1 d . . . . .
H29A H 1.038200 0.775931 0.179829 0.035 Uiso 1 1 calc R . . . .
H29B H 1.071030 0.861990 0.175363 0.035 Uiso 1 1 calc R . . . .
C30 C 1.1266(11) 0.7426(12) 0.2566(8) 0.0292(11) Uani 1 1 d . . . . .
C31 C 1.1991(12) 0.6530(12) 0.2449(9) 0.037(4) Uani 1 1 d . . . . .
H31 H 1.201149 0.630574 0.204575 0.044 Uiso 1 1 calc R . . . .
C32 C 1.2674(13) 0.5976(14) 0.2926(9) 0.042(5) Uani 1 1 d . . . . .
H32 H 1.318056 0.535712 0.286016 0.051 Uiso 1 1 calc R . . . .
C33 C 1.2624(13) 0.6322(12) 0.3503(9) 0.039(5) Uani 1 1 d . . . . .
H33 H 1.309700 0.594045 0.383839 0.047 Uiso 1 1 calc R . . . .
C34 C 1.1893(12) 0.7217(12) 0.3596(9) 0.037(4) Uani 1 1 d . . . . .
H34 H 1.187045 0.744279 0.399865 0.044 Uiso 1 1 calc R . . . .
C35 C 0.7062(11) 0.7255(11) -0.0843(9) 0.032(4) Uani 1 1 d . . . . .
C36 C 0.6767(10) 0.6898(10) -0.1325(8) 0.023(4) Uani 1 1 d . . . . .
C37 C 0.7108(11) 0.6769(11) -0.1986(8) 0.0292(11) Uani 1 1 d . . . . .
H37 H 0.766366 0.687342 -0.223298 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6559(11) 0.6466(12) -0.2274(8) 0.035(4) Uani 1 1 d . . . . .
H38 H 0.669835 0.634737 -0.273631 0.043 Uiso 1 1 calc R . . . .
C39 C 0.5814(11) 0.6361(11) -0.1822(8) 0.0292(11) Uani 1 1 d . . . . .
C40 C 0.5089(11) 0.6006(10) -0.1947(8) 0.028(4) Uani 1 1 d . . . . .
C41 C 0.6112(11) 0.9846(11) -0.0855(7) 0.027(4) Uani 1 1 d . . . . .
H41 H 0.613288 0.953267 -0.120877 0.032 Uiso 1 1 calc R . . . .
C42 C 0.5353(11) 1.0748(12) -0.0820(8) 0.0292(11) Uani 1 1 d . . . . .
H42 H 0.487264 1.106946 -0.115239 0.035 Uiso 1 1 calc R . . . .
C43 C 0.5309(12) 1.1182(12) -0.0273(9) 0.048(5) Uani 1 1 d . . . . .
H43 H 0.478991 1.180571 -0.023115 0.057 Uiso 1 1 calc R . . . .
C44 C 0.6034(12) 1.0694(12) 0.0213(9) 0.041(5) Uani 1 1 d . . . . .
H44 H 0.598726 1.096466 0.059871 0.049 Uiso 1 1 calc R . . . .
C45 C 0.6824(11) 0.9800(12) 0.0117(8) 0.0292(11) Uani 1 1 d . . . . .
C46 C 0.7669(11) 0.9236(11) 0.0567(8) 0.032(4) Uani 1 1 d . . . . .
H46A H 0.814744 0.953298 0.041295 0.038 Uiso 1 1 calc R . . . .
H46B H 0.743350 0.926898 0.106609 0.038 Uiso 1 1 calc R . . . .
C47 C 0.9220(9) 0.7680(10) 0.0625(8) 0.026(4) Uani 1 1 d . . . . .
H47A H 0.951051 0.816611 0.046206 0.032 Uiso 1 1 calc R . . . .
H47B H 0.929599 0.740312 0.113615 0.032 Uiso 1 1 calc R . . . .
C48 C 0.9755(11) 0.6863(12) 0.0234(8) 0.0292(11) Uani 1 1 d . . . . .
C49 C 1.0634(10) 0.6058(11) 0.0425(8) 0.028(4) Uani 1 1 d . . . . .
H49 H 1.089921 0.596537 0.084627 0.033 Uiso 1 1 calc R . . . .
C50 C 1.1105(12) 0.5407(12) -0.0001(8) 0.0292(11) Uani 1 1 d . . . . .
H50 H 1.172014 0.487257 0.011294 0.035 Uiso 1 1 calc R . . . .
C51 C 1.0711(13) 0.5508(12) -0.0583(9) 0.039(5) Uani 1 1 d . . . . .
H51 H 1.104022 0.506245 -0.088846 0.047 Uiso 1 1 calc R . . . .
C52 C 0.9800(12) 0.6294(11) -0.0717(8) 0.029(4) Uani 1 1 d . . . . .
H52 H 0.950049 0.635093 -0.111224 0.035 Uiso 1 1 calc R . . . .
C53 C 0.7599(11) 0.7606(11) 0.0987(7) 0.029(4) Uani 1 1 d . . . . .
H53A H 0.688812 0.801606 0.094594 0.035 Uiso 1 1 calc R . . . .
H53B H 0.777444 0.701234 0.080557 0.035 Uiso 1 1 calc R . . . .
C54 C 0.7767(12) 0.7275(12) 0.1750(8) 0.035(4) Uani 1 1 d . . . . .
H54A H 0.771624 0.783734 0.191940 0.043 Uiso 1 1 calc R . . . .
H54B H 0.843896 0.674794 0.181043 0.043 Uiso 1 1 calc R . . . .
C55 C 0.7025(11) 0.6878(11) 0.2206(8) 0.0292(11) Uani 1 1 d . . . . .
H55A H 0.723395 0.656232 0.269072 0.035 Uiso 1 1 calc R . . . .
H55B H 0.637223 0.743611 0.223519 0.035 Uiso 1 1 calc R . . . .
C56 C 0.6955(11) 0.6135(11) 0.1895(8) 0.031(4) Uani 1 1 d . . . . .
H56A H 0.762477 0.570077 0.173150 0.038 Uiso 1 1 calc R . . . .
H56B H 0.657799 0.649687 0.147387 0.038 Uiso 1 1 calc R . . . .
C57 C 0.5560(11) 0.6058(12) 0.2773(8) 0.034(4) Uani 1 1 d . . . . .
H57A H 0.566490 0.652210 0.296541 0.041 Uiso 1 1 calc R . . . .
H57B H 0.535761 0.561378 0.317158 0.041 Uiso 1 1 calc R . . . .
C58 C 0.4774(12) 0.6626(11) 0.2267(8) 0.027(4) Uani 1 1 d . . . . .
C59 C 0.4016(11) 0.7547(12) 0.2314(8) 0.0292(11) Uani 1 1 d . . . . .
H59 H 0.397035 0.787231 0.266712 0.035 Uiso 1 1 calc R . . . .
C60 C 0.3334(12) 0.7963(13) 0.1824(11) 0.050(6) Uani 1 1 d . . . . .
H60 H 0.280155 0.858833 0.183911 0.060 Uiso 1 1 calc R . . . .
C61 C 0.3414(12) 0.7478(13) 0.1307(11) 0.051(5) Uani 1 1 d . . . . .
H61 H 0.293896 0.776027 0.097360 0.061 Uiso 1 1 calc R . . . .
C62 C 0.4193(11) 0.6588(11) 0.1293(9) 0.032(4) Uani 1 1 d . . . . .
H62 H 0.426494 0.626576 0.093159 0.039 Uiso 1 1 calc R . . . .
C63 C 0.7201(11) 0.4638(10) 0.2855(8) 0.028(4) Uani 1 1 d . . . . .
H63A H 0.685653 0.437320 0.328160 0.033 Uiso 1 1 calc R . . . .
H63B H 0.761324 0.487368 0.300759 0.033 Uiso 1 1 calc R . . . .
C64 C 0.7843(11) 0.3825(12) 0.2467(8) 0.0292(11) Uani 1 1 d . . . . .
C65 C 0.8806(11) 0.3188(12) 0.2599(9) 0.037(4) Uani 1 1 d . . . . .
H65 H 0.911528 0.324501 0.294269 0.044 Uiso 1 1 calc R . . . .
C66 C 0.9285(14) 0.2486(14) 0.2224(10) 0.050(5) Uani 1 1 d . . . . .
H66 H 0.994396 0.203417 0.230865 0.059 Uiso 1 1 calc R . . . .
C67 C 0.8849(12) 0.2405(11) 0.1723(9) 0.042(5) Uani 1 1 d . . . . .
H67 H 0.919286 0.189794 0.146676 0.050 Uiso 1 1 calc R . . . .
C68 C 0.7886(11) 0.3084(11) 0.1595(8) 0.0292(11) Uani 1 1 d . . . . .
H68 H 0.758600 0.304793 0.123576 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.389(9) . ?
Cu1 O5 1.952(10) . ?
Cu1 N1 2.003(12) . ?
Cu1 N2 2.013(12) . ?
Cu1 N3 1.980(12) . ?
Cu2 O2 2.312(9) . ?
Cu2 O4 1.989(9) 2_776 ?
Cu2 N4 1.991(13) . ?
Cu2 N5 2.036(11) . ?
Cu2 N6 1.987(14) . ?
Cu3 O7 2.273(9) . ?
Cu3 O12 2.010(9) 2_665 ?
Cu3 N7 1.974(12) . ?
Cu3 N8 2.036(11) . ?
Cu3 N9 2.011(13) . ?
Cu4 O8 2.351(9) . ?
Cu4 O9 1.961(10) . ?
Cu4 N10 1.995(12) . ?
Cu4 N11 2.014(13) . ?
Cu4 N12 1.979(12) . ?
Cl1 O13 1.414(11) . ?
Cl1 O14 1.313(15) . ?
Cl1 O15 1.42(2) . ?
Cl1 O16 1.343(13) . ?
Cl2 O17 1.459(11) . ?
Cl2 O18 1.463(13) . ?
Cl2 O19 1.468(12) . ?
Cl2 O20 1.423(12) . ?
Cl3 O21 1.470(12) . ?
Cl3 O22 1.448(11) . ?
Cl3 O23 1.439(12) . ?
Cl3 O24 1.445(12) . ?
Cl4 O25 1.464(11) . ?
Cl4 O26 1.428(11) . ?
Cl4 O27 1.462(11) . ?
Cl4 O28 1.424(11) . ?
S1 C2 1.740(14) . ?
S1 C5 1.687(14) . ?
S2 C36 1.763(13) . ?
S2 C39 1.684(16) . ?
O1 H1A 0.8724 . ?
O1 H1B 0.8756 . ?
O2 H2A 0.8985 . ?
O2 H2B 0.9003 . ?
O3 C6 1.250(15) . ?
O4 C6 1.283(15) . ?
O5 C1 1.297(16) . ?
O6 C1 1.239(15) . ?
O7 H7A 0.9269 . ?
O7 H7B 0.9315 . ?
O8 H8A 0.8894 . ?
O8 H8B 0.8893 . ?
O9 C35 1.317(16) . ?
O10 C35 1.243(16) . ?
O11 C40 1.298(16) . ?
O12 C40 1.261(16) . ?
O29 H29C 0.8698 . ?
O29 H29D 0.8702 . ?
O30 H30A 0.8688 . ?
O30 H30B 0.8698 . ?
N1 C7 1.314(18) . ?
N1 C11 1.339(18) . ?
N2 C12 1.513(18) . ?
N2 C13 1.462(17) . ?
N2 C19 1.486(17) . ?
N3 C14 1.391(18) . ?
N3 C18 1.367(18) . ?
N4 C30 1.372(18) . ?
N4 C34 1.337(18) . ?
N5 C22 1.534(16) . ?
N5 C28 1.491(18) . ?
N5 C29 1.509(17) . ?
N6 C23 1.309(18) . ?
N6 C27 1.372(19) . ?
N7 C64 1.374(18) . ?
N7 C68 1.338(17) . ?
N8 C56 1.548(16) . ?
N8 C57 1.471(17) . ?
N8 C63 1.479(18) . ?
N9 C58 1.363(18) . ?
N9 C62 1.321(18) . ?
N10 C48 1.349(18) . ?
N10 C52 1.333(17) . ?
N11 C46 1.479(17) . ?
N11 C47 1.506(17) . ?
N11 C53 1.524(16) . ?
N12 C41 1.369(18) . ?
N12 C45 1.375(18) . ?
C1 C2 1.50(2) . ?
C2 C3 1.355(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.41(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(19) . ?
C5 C6 1.53(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.36(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.36(2) . ?
C11 C12 1.49(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.51(2) . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.38(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.48(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.528(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.38(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.39(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.37(2) . ?
C27 C28 1.53(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.48(2) . ?
C30 C31 1.38(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.37(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.46(2) . ?
C36 C37 1.346(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.40(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.345(18) . ?
C39 C40 1.53(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.37(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.41(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.41(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.40(2) . ?
C45 C46 1.50(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.50(2) . ?
C48 C49 1.39(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.35(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.39(2) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.489(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.546(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.509(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.50(2) . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.38(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.39(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.36(2) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.51(2) . ?
C64 C65 1.39(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.34(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.37(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.40(2) . ?
C68 H68 0.9500 . ?

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
O5 Cu1 O1 107.4(4) . . ?
O5 Cu1 N1 95.0(5) . . ?
O5 Cu1 N2 158.7(4) . . ?
O5 Cu1 N3 98.1(5) . . ?
N1 Cu1 O1 85.9(4) . . ?
N1 Cu1 N2 84.1(5) . . ?
N2 Cu1 O1 93.8(4) . . ?
N3 Cu1 O1 87.4(4) . . ?
N3 Cu1 N1 166.6(5) . . ?
N3 Cu1 N2 84.7(5) . . ?
O4 Cu2 O2 86.3(4) 2_776 . ?
O4 Cu2 N4 97.9(5) 2_776 . ?
O4 Cu2 N5 160.8(4) 2_776 . ?
N4 Cu2 O2 94.1(4) . . ?
N4 Cu2 N5 82.2(5) . . ?
N5 Cu2 O2 112.9(4) . . ?
N6 Cu2 O2 92.8(4) . . ?
N6 Cu2 O4 94.1(5) . 2_776 ?
N6 Cu2 N4 166.6(6) . . ?
N6 Cu2 N5 84.5(5) . . ?
O12 Cu3 O7 88.4(4) 2_665 . ?
O12 Cu3 N8 163.4(4) 2_665 . ?
O12 Cu3 N9 95.9(5) 2_665 . ?
N7 Cu3 O7 93.6(4) . . ?
N7 Cu3 O12 98.4(5) . 2_665 ?
N7 Cu3 N8 83.1(5) . . ?
N7 Cu3 N9 164.8(5) . . ?
N8 Cu3 O7 108.1(4) . . ?
N9 Cu3 O7 91.8(4) . . ?
N9 Cu3 N8 81.8(5) . . ?
O9 Cu4 O8 109.2(4) . . ?
O9 Cu4 N10 96.7(5) . . ?
O9 Cu4 N11 155.1(4) . . ?
O9 Cu4 N12 98.8(5) . . ?
N10 Cu4 O8 88.6(4) . . ?
N10 Cu4 N11 83.3(5) . . ?
N11 Cu4 O8 95.6(4) . . ?
N12 Cu4 O8 87.2(4) . . ?
N12 Cu4 N10 164.4(5) . . ?
N12 Cu4 N11 82.2(5) . . ?
O13 Cl1 O15 105.6(13) . . ?
O14 Cl1 O13 115.5(10) . . ?
O14 Cl1 O15 101.5(17) . . ?
O14 Cl1 O16 112.6(13) . . ?
O16 Cl1 O13 116.1(9) . . ?
O16 Cl1 O15 103.2(17) . . ?
O17 Cl2 O18 110.4(8) . . ?
O17 Cl2 O19 109.4(8) . . ?
O18 Cl2 O19 109.0(8) . . ?
O20 Cl2 O17 109.1(9) . . ?
O20 Cl2 O18 108.6(8) . . ?
O20 Cl2 O19 110.3(8) . . ?
O22 Cl3 O21 109.4(8) . . ?
O23 Cl3 O21 110.5(8) . . ?
O23 Cl3 O22 110.7(7) . . ?
O23 Cl3 O24 108.5(8) . . ?
O24 Cl3 O21 108.0(8) . . ?
O24 Cl3 O22 109.8(7) . . ?
O26 Cl4 O25 108.8(7) . . ?
O26 Cl4 O27 108.7(8) . . ?
O27 Cl4 O25 107.4(8) . . ?
O28 Cl4 O25 110.2(8) . . ?
O28 Cl4 O26 109.4(8) . . ?
O28 Cl4 O27 112.4(8) . . ?
C5 S1 C2 90.1(7) . . ?
C39 S2 C36 90.2(7) . . ?
Cu1 O1 H1A 109.7 . . ?
Cu1 O1 H1B 109.1 . . ?
H1A O1 H1B 104.2 . . ?
Cu2 O2 H2A 110.3 . . ?
Cu2 O2 H2B 111.1 . . ?
H2A O2 H2B 103.0 . . ?
C6 O4 Cu2 106.1(9) . 2_776 ?
C1 O5 Cu1 114.0(9) . . ?
Cu3 O7 H7A 111.1 . . ?
Cu3 O7 H7B 113.4 . . ?
H7A O7 H7B 100.7 . . ?
Cu4 O8 H8A 110.5 . . ?
Cu4 O8 H8B 109.8 . . ?
H8A O8 H8B 103.4 . . ?
C35 O9 Cu4 110.8(10) . . ?
C40 O12 Cu3 105.3(9) . 2_665 ?
H29C O29 H29D 104.5 . . ?
H30A O30 H30B 104.6 . . ?
C7 N1 Cu1 125.9(12) . . ?
C7 N1 C11 121.9(13) . . ?
C11 N1 Cu1 112.0(10) . . ?
C12 N2 Cu1 105.7(8) . . ?
C13 N2 Cu1 107.2(9) . . ?
C13 N2 C12 114.3(11) . . ?
C13 N2 C19 113.1(11) . . ?
C19 N2 Cu1 110.9(9) . . ?
C19 N2 C12 105.4(10) . . ?
C14 N3 Cu1 113.8(10) . . ?
C18 N3 Cu1 128.8(11) . . ?
C18 N3 C14 117.4(13) . . ?
C30 N4 Cu2 113.6(11) . . ?
C34 N4 Cu2 129.1(11) . . ?
C34 N4 C30 117.1(14) . . ?
C22 N5 Cu2 111.3(8) . . ?
C28 N5 Cu2 108.2(9) . . ?
C28 N5 C22 113.0(11) . . ?
C28 N5 C29 113.9(11) . . ?
C29 N5 Cu2 102.4(9) . . ?
C29 N5 C22 107.5(11) . . ?
C23 N6 Cu2 130.1(13) . . ?
C23 N6 C27 116.9(15) . . ?
C27 N6 Cu2 112.8(11) . . ?
C64 N7 Cu3 115.4(10) . . ?
C68 N7 Cu3 126.8(11) . . ?
C68 N7 C64 117.1(13) . . ?
C56 N8 Cu3 107.0(8) . . ?
C57 N8 Cu3 105.9(9) . . ?
C57 N8 C56 111.6(11) . . ?
C57 N8 C63 114.8(12) . . ?
C63 N8 Cu3 107.1(9) . . ?
C63 N8 C56 109.9(11) . . ?
C58 N9 Cu3 113.3(11) . . ?
C62 N9 Cu3 127.5(12) . . ?
C62 N9 C58 119.0(15) . . ?
C48 N10 Cu4 115.1(10) . . ?
C52 N10 Cu4 128.3(11) . . ?
C52 N10 C48 116.5(14) . . ?
C46 N11 Cu4 109.3(9) . . ?
C46 N11 C47 114.2(11) . . ?
C46 N11 C53 111.0(11) . . ?
C47 N11 Cu4 107.6(8) . . ?
C47 N11 C53 110.7(11) . . ?
C53 N11 Cu4 103.4(8) . . ?
C41 N12 Cu4 126.0(10) . . ?
C41 N12 C45 119.6(13) . . ?
C45 N12 Cu4 114.2(11) . . ?
O5 C1 C2 113.9(12) . . ?
O6 C1 O5 124.2(14) . . ?
O6 C1 C2 121.9(13) . . ?
C1 C2 S1 118.3(10) . . ?
C3 C2 S1 112.1(11) . . ?
C3 C2 C1 129.6(13) . . ?
C2 C3 H3 123.5 . . ?
C2 C3 C4 113.0(12) . . ?
C4 C3 H3 123.5 . . ?
C3 C4 H4 124.7 . . ?
C5 C4 C3 110.5(13) . . ?
C5 C4 H4 124.7 . . ?
C4 C5 S1 114.3(12) . . ?
C4 C5 C6 124.1(13) . . ?
C6 C5 S1 121.5(10) . . ?
O3 C6 O4 125.3(13) . . ?
O3 C6 C5 119.8(12) . . ?
O4 C6 C5 114.8(12) . . ?
N1 C7 H7 119.9 . . ?
N1 C7 C8 120.2(15) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.6(15) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.1(16) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.1(17) . . ?
C11 C10 H10 119.0 . . ?
N1 C11 C10 119.1(15) . . ?
N1 C11 C12 117.4(13) . . ?
C10 C11 C12 123.0(16) . . ?
N2 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C11 C12 N2 109.6(12) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
N2 C13 C14 113.8(12) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N3 C14 C13 113.1(14) . . ?
C15 C14 N3 123.7(15) . . ?
C15 C14 C13 123.1(15) . . ?
C14 C15 H15 122.8 . . ?
C14 C15 C16 114.4(15) . . ?
C16 C15 H15 122.8 . . ?
C15 C16 H16 117.9 . . ?
C17 C16 C15 124.3(17) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.1(17) . . ?
C18 C17 H17 121.4 . . ?
N3 C18 H18 118.6 . . ?
C17 C18 N3 122.9(15) . . ?
C17 C18 H18 118.6 . . ?
N2 C19 H19A 108.2 . . ?
N2 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 N2 116.2(12) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.2(13) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C20 110.0(12) . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
N5 C22 H22A 108.7 . . ?
N5 C22 H22B 108.7 . . ?
C21 C22 N5 114.2(12) . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N6 C23 H23 116.2 . . ?
N6 C23 C24 128(2) . . ?
C24 C23 H23 116.2 . . ?
C23 C24 H24 123.2 . . ?
C23 C24 C25 113.5(19) . . ?
C25 C24 H24 123.2 . . ?
C24 C25 H25 118.2 . . ?
C24 C25 C26 123.6(19) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 121.9 . . ?
C27 C26 C25 116.2(19) . . ?
C27 C26 H26 121.9 . . ?
N6 C27 C28 116.8(15) . . ?
C26 C27 N6 121.9(16) . . ?
C26 C27 C28 121.3(17) . . ?
N5 C28 C27 109.1(13) . . ?
N5 C28 H28A 109.9 . . ?
N5 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N5 C29 H29A 109.9 . . ?
N5 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 N5 109.1(12) . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
N4 C30 C29 112.6(14) . . ?
N4 C30 C31 122.8(15) . . ?
C31 C30 C29 124.5(15) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.4(17) . . ?
C32 C31 H31 120.8 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(18) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(18) . . ?
C34 C33 H33 119.9 . . ?
N4 C34 C33 122.2(16) . . ?
N4 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
O9 C35 C36 113.4(14) . . ?
O10 C35 O9 122.9(15) . . ?
O10 C35 C36 123.5(13) . . ?
C35 C36 S2 117.1(11) . . ?
C37 C36 S2 110.6(11) . . ?
C37 C36 C35 132.2(13) . . ?
C36 C37 H37 123.5 . . ?
C36 C37 C38 113.1(13) . . ?
C38 C37 H37 123.5 . . ?
C37 C38 H38 123.8 . . ?
C39 C38 C37 112.4(14) . . ?
C39 C38 H38 123.8 . . ?
C38 C39 S2 113.6(12) . . ?
C38 C39 C40 126.7(14) . . ?
C40 C39 S2 119.6(11) . . ?
O11 C40 C39 118.0(13) . . ?
O12 C40 O11 122.9(14) . . ?
O12 C40 C39 119.1(13) . . ?
N12 C41 H41 118.3 . . ?
N12 C41 C42 123.3(15) . . ?
C42 C41 H41 118.3 . . ?
C41 C42 H42 121.2 . . ?
C41 C42 C43 117.6(16) . . ?
C43 C42 H42 121.2 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(16) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(16) . . ?
C45 C44 H44 120.6 . . ?
N12 C45 C44 120.1(15) . . ?
N12 C45 C46 115.5(14) . . ?
C44 C45 C46 124.4(15) . . ?
N11 C46 C45 109.5(12) . . ?
N11 C46 H46A 109.8 . . ?
N11 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
N11 C47 H47A 109.4 . . ?
N11 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 N11 111.0(12) . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
N10 C48 C47 114.5(14) . . ?
N10 C48 C49 121.8(15) . . ?
C49 C48 C47 123.6(15) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(16) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(17) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 121.4 . . ?
C50 C51 C52 117.1(16) . . ?
C52 C51 H51 121.4 . . ?
N10 C52 C51 124.5(16) . . ?
N10 C52 H52 117.8 . . ?
C51 C52 H52 117.8 . . ?
N11 C53 H53A 108.0 . . ?
N11 C53 H53B 108.0 . . ?
H53A C53 H53B 107.2 . . ?
C54 C53 N11 117.4(12) . . ?
C54 C53 H53A 108.0 . . ?
C54 C53 H53B 108.0 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C53 C54 C55 112.5(13) . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C54 110.9(12) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
N8 C56 H56A 108.4 . . ?
N8 C56 H56B 108.4 . . ?
C55 C56 N8 115.7(12) . . ?
C55 C56 H56A 108.4 . . ?
C55 C56 H56B 108.4 . . ?
H56A C56 H56B 107.4 . . ?
N8 C57 H57A 109.9 . . ?
N8 C57 H57B 109.9 . . ?
N8 C57 C58 108.9(12) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
N9 C58 C57 114.2(14) . . ?
N9 C58 C59 122.3(15) . . ?
C59 C58 C57 123.5(14) . . ?
C58 C59 H59 121.6 . . ?
C60 C59 C58 116.8(16) . . ?
C60 C59 H59 121.6 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.9(17) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.9 . . ?
C62 C61 C60 118.2(18) . . ?
C62 C61 H61 120.9 . . ?
N9 C62 C61 122.9(18) . . ?
N9 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
N8 C63 H63A 109.5 . . ?
N8 C63 H63B 109.5 . . ?
N8 C63 C64 110.7(12) . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
N7 C64 C63 112.9(13) . . ?
N7 C64 C65 123.2(15) . . ?
C65 C64 C63 123.9(15) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 C64 117.6(17) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 119.2 . . ?
C65 C66 C67 121.6(17) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.7 . . ?
C66 C67 C68 118.6(16) . . ?
C68 C67 H67 120.7 . . ?
N7 C68 C67 121.9(15) . . ?
N7 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?

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 O5 C1 O6 -12.0(19) . . . . ?
Cu1 O5 C1 C2 166.1(10) . . . . ?
Cu1 N1 C7 C8 -171.4(9) . . . . ?
Cu1 N1 C11 C10 174.1(10) . . . . ?
Cu1 N1 C11 C12 2.4(16) . . . . ?
Cu1 N2 C12 C11 34.9(13) . . . . ?
Cu1 N2 C13 C14 -29.2(13) . . . . ?
Cu1 N2 C19 C20 68.3(15) . . . . ?
Cu1 N3 C14 C13 -0.5(14) . . . . ?
Cu1 N3 C14 C15 -177.6(11) . . . . ?
Cu1 N3 C18 C17 179.2(10) . . . . ?
Cu2 O4 C6 O3 1.3(18) 2_776 . . . ?
Cu2 O4 C6 C5 -174.9(10) 2_776 . . . ?
Cu2 N4 C30 C29 6.0(14) . . . . ?
Cu2 N4 C30 C31 -176.4(11) . . . . ?
Cu2 N4 C34 C33 175.5(10) . . . . ?
Cu2 N5 C22 C21 71.2(13) . . . . ?
Cu2 N5 C28 C27 -31.1(13) . . . . ?
Cu2 N5 C29 C30 47.0(12) . . . . ?
Cu2 N6 C23 C24 -174.1(13) . . . . ?
Cu2 N6 C27 C26 170.5(11) . . . . ?
Cu2 N6 C27 C28 -6.7(15) . . . . ?
Cu3 O12 C40 O11 10.9(16) 2_665 . . . ?
Cu3 O12 C40 C39 -168.1(11) 2_665 . . . ?
Cu3 N7 C64 C63 8.5(14) . . . . ?
Cu3 N7 C64 C65 -171.4(11) . . . . ?
Cu3 N7 C68 C67 172.2(10) . . . . ?
Cu3 N8 C56 C55 162.0(11) . . . . ?
Cu3 N8 C57 C58 -42.3(13) . . . . ?
Cu3 N8 C63 C64 35.2(12) . . . . ?
Cu3 N9 C58 C57 -5.7(14) . . . . ?
Cu3 N9 C58 C59 175.6(10) . . . . ?
Cu3 N9 C62 C61 -176.2(11) . . . . ?
Cu4 O9 C35 O10 -2.6(18) . . . . ?
Cu4 O9 C35 C36 -177.9(9) . . . . ?
Cu4 N10 C48 C47 -4.5(15) . . . . ?
Cu4 N10 C48 C49 176.1(10) . . . . ?
Cu4 N10 C52 C51 179.6(10) . . . . ?
Cu4 N11 C46 C45 31.7(13) . . . . ?
Cu4 N11 C47 C48 -31.2(13) . . . . ?
Cu4 N11 C53 C54 164.0(12) . . . . ?
Cu4 N12 C41 C42 -174.4(10) . . . . ?
Cu4 N12 C45 C44 179.1(10) . . . . ?
Cu4 N12 C45 C46 -2.6(15) . . . . ?
S1 C2 C3 C4 -1.9(18) . . . . ?
S1 C5 C6 O3 -161.1(12) . . . . ?
S1 C5 C6 O4 15.3(19) . . . . ?
S2 C36 C37 C38 0.1(17) . . . . ?
S2 C39 C40 O11 172.8(11) . . . . ?
S2 C39 C40 O12 -8.2(19) . . . . ?
O5 C1 C2 S1 173.2(11) . . . . ?
O5 C1 C2 C3 -10(2) . . . . ?
O6 C1 C2 S1 -9(2) . . . . ?
O6 C1 C2 C3 168.1(15) . . . . ?
O9 C35 C36 S2 -160.0(10) . . . . ?
O9 C35 C36 C37 16(2) . . . . ?
O10 C35 C36 S2 25(2) . . . . ?
O10 C35 C36 C37 -159.3(16) . . . . ?
N1 C7 C8 C9 -2(2) . . . . ?
N1 C11 C12 N2 -25.8(17) . . . . ?
N2 C13 C14 N3 20.5(16) . . . . ?
N2 C13 C14 C15 -162.4(13) . . . . ?
N2 C19 C20 C21 -165.6(12) . . . . ?
N3 C14 C15 C16 -3(2) . . . . ?
N4 C30 C31 C32 0(2) . . . . ?
N5 C29 C30 N4 -36.5(15) . . . . ?
N5 C29 C30 C31 145.9(13) . . . . ?
N6 C23 C24 C25 3(3) . . . . ?
N6 C27 C28 N5 25.8(17) . . . . ?
N7 C64 C65 C66 -1(2) . . . . ?
N8 C57 C58 N9 32.7(16) . . . . ?
N8 C57 C58 C59 -148.6(13) . . . . ?
N8 C63 C64 N7 -29.6(15) . . . . ?
N8 C63 C64 C65 150.2(13) . . . . ?
N9 C58 C59 C60 0(2) . . . . ?
N10 C48 C49 C50 5(2) . . . . ?
N11 C47 C48 N10 24.1(17) . . . . ?
N11 C47 C48 C49 -156.5(12) . . . . ?
N11 C53 C54 C55 168.4(12) . . . . ?
N12 C41 C42 C43 -3(2) . . . . ?
N12 C45 C46 N11 -19.6(16) . . . . ?
C1 C2 C3 C4 -178.8(15) . . . . ?
C2 S1 C5 C4 -1.4(13) . . . . ?
C2 S1 C5 C6 -177.9(13) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 S1 0.6(18) . . . . ?
C3 C4 C5 C6 177.1(14) . . . . ?
C4 C5 C6 O3 23(2) . . . . ?
C4 C5 C6 O4 -160.9(14) . . . . ?
C5 S1 C2 C1 179.2(13) . . . . ?
C5 S1 C2 C3 1.8(13) . . . . ?
C7 N1 C11 C10 -1(2) . . . . ?
C7 N1 C11 C12 -172.3(13) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 N1 -1(2) . . . . ?
C9 C10 C11 C12 169.8(14) . . . . ?
C10 C11 C12 N2 162.9(13) . . . . ?
C11 N1 C7 C8 3(2) . . . . ?
C12 N2 C13 C14 -146.1(12) . . . . ?
C12 N2 C19 C20 -177.7(14) . . . . ?
C13 N2 C12 C11 152.6(12) . . . . ?
C13 N2 C19 C20 -52.1(18) . . . . ?
C13 C14 C15 C16 179.9(12) . . . . ?
C14 N3 C18 C17 1.9(19) . . . . ?
C14 C15 C16 C17 5(2) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
C16 C17 C18 N3 0(2) . . . . ?
C18 N3 C14 C13 177.1(11) . . . . ?
C18 N3 C14 C15 0(2) . . . . ?
C19 N2 C12 C11 -82.6(14) . . . . ?
C19 N2 C13 C14 93.3(14) . . . . ?
C19 C20 C21 C22 -145.9(14) . . . . ?
C20 C21 C22 N5 -169.0(11) . . . . ?
C22 N5 C28 C27 92.7(13) . . . . ?
C22 N5 C29 C30 -70.4(13) . . . . ?
C23 N6 C27 C26 -5(2) . . . . ?
C23 N6 C27 C28 177.9(12) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 N6 6(2) . . . . ?
C25 C26 C27 C28 -177.3(14) . . . . ?
C26 C27 C28 N5 -151.3(13) . . . . ?
C27 N6 C23 C24 0(2) . . . . ?
C28 N5 C22 C21 -50.9(16) . . . . ?
C28 N5 C29 C30 163.6(12) . . . . ?
C29 N5 C22 C21 -177.4(12) . . . . ?
C29 N5 C28 C27 -144.2(12) . . . . ?
C29 C30 C31 C32 177.7(13) . . . . ?
C30 N4 C34 C33 0(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 N4 0(2) . . . . ?
C34 N4 C30 C29 -178.0(11) . . . . ?
C34 N4 C30 C31 0(2) . . . . ?
C35 C36 C37 C38 -176.1(15) . . . . ?
C36 S2 C39 C38 -0.6(13) . . . . ?
C36 S2 C39 C40 178.0(12) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 S2 0.8(19) . . . . ?
C37 C38 C39 C40 -177.7(14) . . . . ?
C38 C39 C40 O11 -9(2) . . . . ?
C38 C39 C40 O12 170.3(15) . . . . ?
C39 S2 C36 C35 177.1(12) . . . . ?
C39 S2 C36 C37 0.3(12) . . . . ?
C41 N12 C45 C44 3.1(19) . . . . ?
C41 N12 C45 C46 -178.5(11) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 C45 4(2) . . . . ?
C43 C44 C45 N12 -5(2) . . . . ?
C43 C44 C45 C46 176.5(13) . . . . ?
C44 C45 C46 N11 158.6(13) . . . . ?
C45 N12 C41 C42 1.1(19) . . . . ?
C46 N11 C47 C48 -152.7(12) . . . . ?
C46 N11 C53 C54 -78.8(16) . . . . ?
C47 N11 C46 C45 152.3(11) . . . . ?
C47 N11 C53 C54 49.1(17) . . . . ?
C47 C48 C49 C50 -173.9(13) . . . . ?
C48 N10 C52 C51 -1.1(19) . . . . ?
C48 C49 C50 C51 -3(2) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C51 C52 N10 3(2) . . . . ?
C52 N10 C48 C47 176.1(12) . . . . ?
C52 N10 C48 C49 -3.3(19) . . . . ?
C53 N11 C46 C45 -81.8(14) . . . . ?
C53 N11 C47 C48 81.1(14) . . . . ?
C53 C54 C55 C56 49.4(18) . . . . ?
C54 C55 C56 N8 163.6(12) . . . . ?
C56 N8 C57 C58 73.9(14) . . . . ?
C56 N8 C63 C64 -80.7(13) . . . . ?
C57 N8 C56 C55 46.5(17) . . . . ?
C57 N8 C63 C64 152.5(11) . . . . ?
C57 C58 C59 C60 -178.1(13) . . . . ?
C58 N9 C62 C61 -2(2) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C60 C61 C62 N9 2(2) . . . . ?
C62 N9 C58 C57 179.6(12) . . . . ?
C62 N9 C58 C59 1(2) . . . . ?
C63 N8 C56 C55 -82.1(16) . . . . ?
C63 N8 C57 C58 -160.2(12) . . . . ?
C63 C64 C65 C66 178.7(14) . . . . ?
C64 N7 C68 C67 1.7(19) . . . . ?
C64 C65 C66 C67 1(2) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C66 C67 C68 N7 -2(2) . . . . ?
C68 N7 C64 C63 -179.9(12) . . . . ?
C68 N7 C64 C65 0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===END

#

_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 
RESPONSE: Despite our repeated effort the crystal quality could not be 
improved and thus its diffraction was less than expected.
;
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low 
RESPONSE: We were not able to recollect the data to get a better value.
;
_vrf_PLAT214_2                   
;
PROBLEM: Atom O14 (Anion/Solvent) ADP max/min Ratio
RESPONSE: No disorder could be modelled.

;

#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1994272'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-06-10 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C70 H80 Cu4 N12 O12 S2, 4(Cl O4), 2(H2 O), (H2 O)'
_chemical_formula_sum            'C70 H86 Cl4 Cu4 N12 O31 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         2051.58
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   20.1897(12)
_cell_length_b                   13.6168(8)
_cell_length_c                   16.2901(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.380(3)
_cell_angle_gamma                90
_cell_volume                     4250.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9044
_cell_measurement_theta_min      2.4466
_cell_measurement_theta_max      21.1163
_cell_measurement_temperature    170.(2)

_exptl_crystal_description       'Needle shaped'
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2108

_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      170.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            36455
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             12851
_reflns_number_gt                9995
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2173
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         12851
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     12
_refine_ls_number_constraints    147
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1454P)²+3.2654P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.455
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3443 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.66908(9) 0.59805(12) 0.09796(10) 0.0384(4) Uani d . . . 1 . .
Cu Cu2 0.46202(9) 0.82692(12) 0.35469(10) 0.0368(4) Uani d . . . 1 . .
Cu Cu3 0.06847(10) 0.79443(11) -0.16818(10) 0.0407(4) Uani d . . . 1 . .
Cu Cu4 0.21005(8) 0.29756(11) -0.16972(9) 0.0325(4) Uani d . . . 1 . .
S S1 0.42727(18) 0.4806(2) -0.0298(2) 0.0382(8) Uani d . . . 1 . .
S S2 0.2766(2) 0.8602(3) 0.0666(2) 0.0455(9) Uani d . . . 1 . .
Cl Cl1 0.9185(3) 0.5820(4) 0.0425(3) 0.0716(14) Uani d . . . 1 . .
Cl Cl2 0.9107(3) 0.1980(4) 0.9249(3) 0.0722(14) Uani d . . . 1 . .
Cl Cl3 0.7625(4) 0.9211(5) 0.6524(5) 0.110(2) Uiso d . . D 1 . .
Cl Cl4 0.3776(7) 0.7038(9) 0.7513(8) 0.170(4) Uiso d . . D 1 . .
O O1 0.7326(6) 0.5080(8) 0.0197(7) 0.057(3) Uani d . . . 1 . .
H H1A 0.7217 0.5303 -0.033 0.085 Uiso d U . R 1 . .
H H1B 0.7214 0.4462 0.0185 0.085 Uiso d U . R 1 . .
O O2 0.4019(6) 0.7771(7) 0.4465(7) 0.049(3) Uani d . . . 1 . .
H H2A 0.4301 0.7751 0.4993 0.074 Uiso d U . R 1 . .
H H2B 0.3846 0.719 0.4311 0.074 Uiso d U . R 1 . .
O O3 0.0443(7) 0.9294(7) -0.2629(6) 0.055(3) Uani d . . . 1 . .
H H3A 0.0551 0.9142 -0.309 0.082 Uiso d U . R 1 . .
H H3B 0.0689 0.9798 -0.2377 0.082 Uiso d U . R 1 . .
O O4 0.2446(6) 0.1411(7) -0.2176(7) 0.049(3) Uani d . . . 1 . .
H H4A 0.21 0.1177 -0.2596 0.073 Uiso d U . R 1 . .
H H4B 0.2557 0.0998 -0.1747 0.073 Uiso d U . R 1 . .
O O5 0.5757(5) 0.5545(7) 0.0337(6) 0.044(2) Uani d . . . 1 . .
O O6 0.5540(5) 0.6721(8) 0.1158(7) 0.047(3) Uani d . . . 1 . .
O O7 0.2985(5) 0.3631(6) -0.1112(6) 0.038(2) Uani d . . . 1 . .
O O8 0.2242(5) 0.4800(7) -0.1089(7) 0.048(3) Uani d . . . 1 . .
O O9 0.4638(6) 0.9259(9) 0.2185(7) 0.057(3) Uani d . . . 1 . .
O O10 0.3781(6) 0.8533(7) 0.2540(6) 0.044(2) Uani d . . . 1 . .
O O11 0.1835(6) 0.9615(7) -0.1676(6) 0.048(3) Uani d . . . 1 . .
O O12 0.1586(6) 0.8366(7) -0.0921(6) 0.046(2) Uani d . . . 1 . .
O O13 0.9045(12) 0.4912(18) -0.0179(13) 0.143(8) Uani d . . . 1 . .
O O14 0.9798(10) 0.610(2) 0.0333(11) 0.138(9) Uani d . . . 1 . .
O O15 0.9226(7) 0.5453(10) 0.1281(8) 0.070(4) Uani d . . . 1 . .
O O16 0.8560(8) 0.6271(16) -0.0006(9) 0.107(6) Uani d . . . 1 . .
O O17 0.8564(9) 0.1324(15) 0.9130(17) 0.141(8) Uani d . . . 1 . .
O O18 0.9251(13) 0.216(2) 0.8483(13) 0.159(10) Uani d . . . 1 . .
O O19 0.9696(10) 0.1715(15) 0.9943(12) 0.132(8) Uani d . . . 1 . .
O O20 0.8846(14) 0.2901(15) 0.9478(13) 0.144(9) Uani d . . . 1 . .
O O21 0.7394(11) 0.8216(10) 0.6331(14) 0.125(6) Uiso d . . D 1 . .
O O22 0.8190(10) 0.9412(19) 0.6175(15) 0.069(7) Uiso d . P D 0.5 . .
O O23 0.7934(12) 0.9603(16) 0.7369(10) 0.059(6) Uiso d . P D 0.5 . .
O O24 0.7014(8) 0.9775(14) 0.6087(12) 0.123(6) Uiso d . . D 1 . .
O O25 0.7343(15) 0.901(2) 0.7163(15) 0.183(11) Uiso d . . D 1 . .
O O26 0.4173(7) 0.7250(10) 0.6876(9) 0.079(4) Uiso d . . D 1 . .
O O27 0.4525(9) 0.7076(19) 0.7944(16) 0.158(9) Uiso d . . D 1 . .
O O28 0.3444(19) 0.625(2) 0.784(2) 0.119(12) Uiso d . P D 0.5 . .
O O29 0.3307(17) 0.773(2) 0.769(3) 0.117(12) Uiso d . P D 0.5 . .
O O30 0.3669(11) 0.6673(14) 0.6640(10) 0.119(6) Uiso d . . D 1 . .
O O32 0.5427(10) 0.9076(11) 0.7151(12) 0.129(7) Uani d . . G 1 . .
H H32A 0.5245 0.966 0.7053 0.194 Uiso d U . G 1 . .
H H32B 0.5803 0.9094 0.7597 0.194 Uiso d U . G 1 . .
O O33 0.9374(7) 0.0503(8) 0.7341(12) 0.097(5) Uani d . . G 1 . .
H H33A 0.9598 0.0982 0.7664 0.145 Uiso d U . G 1 . .
H H33B 0.8953 0.0694 0.7056 0.145 Uiso d U . G 1 . .
O O34 0.7717(13) 0.3160(18) 0.0157(17) 0.159(9) Uiso d . . . 1 . .
N N1 0.6865(6) 0.4885(9) 0.1837(7) 0.038(3) Uani d . . . 1 . .
N N2 0.7537(6) 0.6596(9) 0.1865(8) 0.043(3) Uani d . . . 1 . .
N N3 0.6766(7) 0.7113(9) 0.0271(9) 0.049(3) Uani d . . . 1 . .
N N4 0.4763(6) 0.6897(8) 0.3204(7) 0.037(3) Uani d . . . 1 . .
N N5 0.5599(7) 0.8098(9) 0.4378(9) 0.051(3) Uani d . . . 1 . .
N N6 0.4724(7) 0.9579(10) 0.4135(8) 0.051(3) Uani d . . . 1 . .
N N7 0.0142(8) 0.8459(8) -0.0921(8) 0.045(3) Uani d . . . 1 . .
N N8 -0.0247(7) 0.7272(9) -0.2285(8) 0.044(3) Uani d . . . 1 . .
N N9 0.0999(8) 0.7237(9) -0.2535(9) 0.052(4) Uani d . . . 1 . .
N N10 0.2050(6) 0.3500(8) -0.2859(7) 0.036(3) Uani d . . . 1 . .
N N11 0.1092(6) 0.2629(7) -0.2281(7) 0.032(2) Uani d . . . 1 . .
N N12 0.1978(6) 0.2240(8) -0.0695(7) 0.036(3) Uani d . . . 1 . .
C C1 0.2832(7) 0.4511(9) -0.0920(8) 0.034(3) Uani d . . . 1 . .
C C2 0.3420(7) 0.5159(9) -0.0502(8) 0.031(3) Uani d . . . 1 . .
C C3 0.3388(7) 0.6096(10) -0.0210(9) 0.037(3) Uani d . . . 1 . .
H H3 0.2959 0.6423 -0.0272 0.045 Uiso calc U . R 1 . .
C C4 0.4038(8) 0.6530(10) 0.0188(9) 0.038(3) Uani d . . . 1 . .
H H4 0.4106 0.7181 0.041 0.046 Uiso calc U . R 1 . .
C C5 0.4570(7) 0.5878(10) 0.0211(8) 0.036(3) Uani d . . . 1 . .
C C6 0.5342(7) 0.6073(11) 0.0604(9) 0.039(3) Uani d . . . 1 . .
C C7 0.6441(9) 0.4172(10) 0.1884(11) 0.048(4) Uani d . . . 1 . .
H H7 0.5979 0.4154 0.1492 0.058 Uiso calc U . R 1 . .
C C8 0.6661(11) 0.3459(14) 0.2493(12) 0.066(5) Uani d . . . 1 . .
H H8 0.6363 0.2915 0.2481 0.079 Uiso calc U . R 1 . .
C C9 0.7273(11) 0.3494(15) 0.3101(13) 0.070(6) Uani d . . . 1 . .
H H9 0.74 0.3018 0.355 0.084 Uiso calc U . R 1 . .
C C10 0.7717(10) 0.4235(16) 0.3064(11) 0.069(6) Uani d . . . 1 . .
H H10 0.8168 0.4269 0.3482 0.083 Uiso calc U . R 1 . .
C C11 0.7512(8) 0.4944(11) 0.2414(9) 0.043(4) Uani d . . . 1 . .
C C12 0.7968(8) 0.5744(12) 0.2277(11) 0.054(4) Uani d . . . 1 . .
H H12A 0.8303 0.5945 0.2839 0.065 Uiso calc U . R 1 . .
H H12B 0.8237 0.5505 0.1903 0.065 Uiso calc U . R 1 . .
C C13 0.7883(9) 0.7188(12) 0.1384(13) 0.058(5) Uani d . . . 1 . .
H H13A 0.8218 0.6775 0.1207 0.07 Uiso calc U . R 1 . .
H H13B 0.8149 0.772 0.176 0.07 Uiso calc U . R 1 . .
C C14 0.7366(9) 0.7633(12) 0.0590(13) 0.057(5) Uani d . . . 1 . .
C C15 0.7487(14) 0.8463(13) 0.0162(17) 0.079(6) Uani d . . . 1 . .
H H15 0.791 0.8821 0.0386 0.094 Uiso calc U . R 1 . .
C C16 0.6995(18) 0.8762(16) -0.058(2) 0.100(9) Uani d . . . 1 . .
H H16 0.7082 0.9327 -0.0874 0.12 Uiso calc U . R 1 . .
C C17 0.6395(16) 0.8282(15) -0.0907(13) 0.085(8) Uani d . . . 1 . .
H H17 0.6049 0.85 -0.1418 0.102 Uiso calc U . R 1 . .
C C18 0.6289(12) 0.7425(14) -0.0457(11) 0.065(5) Uani d . . . 1 . .
H H18 0.5867 0.7066 -0.0682 0.079 Uiso calc U . R 1 . .
C C19 0.7333(8) 0.7183(11) 0.2549(11) 0.048(4) Uani d . . . 1 . .
H H19A 0.7056 0.6756 0.2809 0.057 Uiso calc U . R 1 . .
H H19B 0.7763 0.7375 0.3014 0.057 Uiso calc U . R 1 . .
C C20 0.6914(9) 0.8099(12) 0.2195(11) 0.056(4) Uani d . . . 1 . .
H H20A 0.6482 0.7919 0.1729 0.067 Uiso calc U . R 1 . .
H H20B 0.719 0.8542 0.1947 0.067 Uiso calc U . R 1 . .
C C21 0.6728(9) 0.8628(11) 0.2926(11) 0.051(4) Uani d . . . 1 . .
H H21A 0.716 0.8725 0.3418 0.061 Uiso calc U . R 1 . .
H H21B 0.6537 0.9284 0.2718 0.061 Uiso calc U . R 1 . .
C C22 0.6199(8) 0.8077(12) 0.3245(12) 0.055(4) Uani d . . . 1 . .
H H22A 0.5739 0.8088 0.2789 0.066 Uiso calc U . R 1 . .
H H22B 0.6346 0.7382 0.3354 0.066 Uiso calc U . R 1 . .
C C23 0.6128(9) 0.8511(13) 0.4054(13) 0.063(5) Uani d . . . 1 . .
H H23A 0.6584 0.8451 0.4514 0.075 Uiso calc U . R 1 . .
H H23B 0.603 0.9221 0.3952 0.075 Uiso calc U . R 1 . .
C C24 0.5605(10) 0.8630(15) 0.5152(12) 0.069(5) Uani d . . . 1 . .
H H24A 0.6092 0.8735 0.5524 0.082 Uiso calc U . R 1 . .
H H24B 0.536 0.8242 0.5483 0.082 Uiso calc U . R 1 . .
C C25 0.5255(9) 0.9585(14) 0.4909(13) 0.063(5) Uani d . . . 1 . .
C C26 0.5416(10) 1.0410(15) 0.5439(14) 0.074(6) Uani d . . . 1 . .
H H26 0.5769 1.0382 0.5986 0.088 Uiso calc U . R 1 . .
C C27 0.5027(11) 1.1333(16) 0.5133(18) 0.083(7) Uani d . . . 1 . .
H H27 0.5111 1.1924 0.546 0.1 Uiso calc U . R 1 . .
C C28 0.4556(12) 1.1256(13) 0.4366(16) 0.073(6) Uani d . . . 1 . .
H H28 0.4313 1.184 0.4128 0.088 Uiso calc U . R 1 . .
C C29 0.4367(10) 1.0386(13) 0.3851(13) 0.062(5) Uani d . . . 1 . .
H H29 0.3996 1.0391 0.3319 0.074 Uiso calc U . R 1 . .
C C30 0.4390(8) 0.6421(10) 0.2505(9) 0.041(3) Uani d . . . 1 . .
H H30 0.3993 0.6738 0.2123 0.05 Uiso calc U . R 1 . .
C C31 0.4550(9) 0.5487(12) 0.2302(10) 0.053(4) Uani d . . . 1 . .
H H31 0.4259 0.5158 0.1805 0.064 Uiso calc U . R 1 . .
C C32 0.5128(10) 0.5049(12) 0.2821(10) 0.054(4) Uani d . . . 1 . .
H H32 0.5256 0.4414 0.2684 0.065 Uiso calc U . R 1 . .
C C33 0.5545(9) 0.5541(11) 0.3575(10) 0.048(4) Uani d . . . 1 . .
H H33 0.5956 0.5246 0.3949 0.058 Uiso calc U . R 1 . .
C C34 0.5332(8) 0.6467(10) 0.3748(9) 0.039(3) Uani d . . . 1 . .
C C36 0.4027(9) 0.9008(10) 0.2003(10) 0.042(4) Uani d . . . 1 . .
C C37 0.3529(8) 0.9232(9) 0.1118(8) 0.038(3) Uani d . . . 1 . .
C C38 0.3637(8) 0.9922(12) 0.0566(10) 0.049(4) Uani d . . . 1 . .
H H38 0.4042 1.0325 0.0704 0.059 Uiso calc U . R 1 . .
C C39 0.3112(9) 0.9978(11) -0.0197(10) 0.047(4) Uani d . . . 1 . .
H H39 0.3105 1.0444 -0.0634 0.056 Uiso calc U . R 1 . .
C C40 0.2585(8) 0.9289(9) -0.0280(8) 0.034(3) Uani d . . . 1 . .
C C41 0.1967(8) 0.9108(10) -0.0996(9) 0.041(4) Uani d . . . 1 . .
C C42 0.0411(11) 0.8930(12) -0.0157(11) 0.057(4) Uani d . . . 1 . .
H H42 0.0903 0.9003 0.0079 0.068 Uiso calc U . R 1 . .
C C43 -0.0009(10) 0.9306(12) 0.0287(11) 0.057(4) Uani d . . . 1 . .
H H43 0.0186 0.9595 0.0841 0.069 Uiso calc U . R 1 . .
C C44 -0.0730(11) 0.9249(13) -0.0103(12) 0.066(5) Uani d . . . 1 . .
H H44 -0.1037 0.9525 0.0173 0.079 Uiso calc U . R 1 . .
C C45 -0.0991(11) 0.8789(14) -0.0890(13) 0.067(5) Uani d . . . 1 . .
H H45 -0.1482 0.8742 -0.1157 0.08 Uiso calc U . R 1 . .
C C46 -0.0546(9) 0.8395(11) -0.1293(10) 0.049(4) Uani d . . . 1 . .
C C47 -0.0774(8) 0.7933(11) -0.2193(10) 0.049(4) Uani d . . . 1 . .
H H47A -0.1217 0.757 -0.2285 0.058 Uiso calc U . R 1 . .
H H47B -0.0858 0.8455 -0.2637 0.058 Uiso calc U . R 1 . .
C C48 -0.0266(9) 0.7175(11) -0.3202(9) 0.048(4) Uani d . . . 1 . .
H H48A -0.0432 0.7795 -0.3517 0.057 Uiso calc U . R 1 . .
H H48B -0.0592 0.6643 -0.3488 0.057 Uiso calc U . R 1 . .
C C49 0.0482(10) 0.6934(11) -0.3218(10) 0.053(5) Uani d . . . 1 . .
C C50 0.0589(14) 0.6451(12) -0.3923(12) 0.073(6) Uani d . . . 1 . .
H H50 0.021 0.6263 -0.4412 0.088 Uiso calc U . R 1 . .
C C51 0.1268(13) 0.6261(14) -0.3876(12) 0.065(5) Uani d . . . 1 . .
H H51 0.1362 0.5929 -0.434 0.078 Uiso calc U . R 1 . .
C C52 0.1801(11) 0.6537(12) -0.3184(13) 0.059(5) Uani d . . . 1 . .
H H52 0.2269 0.6399 -0.3155 0.071 Uiso calc U . R 1 . .
C C53 0.1656(9) 0.7037(10) -0.2497(10) 0.046(4) Uani d . . . 1 . .
H H53 0.203 0.7232 -0.2004 0.056 Uiso calc U . R 1 . .
C C54 -0.0329(9) 0.6318(10) -0.1918(10) 0.046(4) Uani d . . . 1 . .
H H54A -0.0776 0.6029 -0.2279 0.055 Uiso calc U . R 1 . .
H H54B -0.0369 0.643 -0.1334 0.055 Uiso calc U . R 1 . .
C C55 0.0251(8) 0.5555(9) -0.1836(9) 0.036(3) Uani d . . . 1 . .
H H55A 0.0284 0.5407 -0.2416 0.043 Uiso calc U . R 1 . .
H H55B 0.0704 0.5829 -0.1478 0.043 Uiso calc U . R 1 . .
C C56 0.0100(7) 0.4608(9) -0.1420(9) 0.037(3) Uani d . . . 1 . .
H H56A 0.0098 0.4758 -0.0826 0.044 Uiso calc U . R 1 . .
H H56B -0.0372 0.4374 -0.1754 0.044 Uiso calc U . R 1 . .
C C57 0.0619(8) 0.3784(9) -0.1375(9) 0.038(3) Uani d . . . 1 . .
H H57A 0.0511 0.3219 -0.1056 0.045 Uiso calc U . R 1 . .
H H57B 0.1097 0.4013 -0.1057 0.045 Uiso calc U . R 1 . .
C C58 0.0588(8) 0.3454(10) -0.2292(9) 0.036(3) Uani d . . . 1 . .
H H58A 0.0107 0.3234 -0.2609 0.043 Uiso calc U . R 1 . .
H H58B 0.0696 0.4021 -0.2608 0.043 Uiso calc U . R 1 . .
C C59 0.1044(8) 0.2442(10) -0.3209(9) 0.040(3) Uani d . . . 1 . .
H H59A 0.1199 0.1763 -0.3268 0.048 Uiso calc U . R 1 . .
H H59B 0.0552 0.2506 -0.358 0.048 Uiso calc U . R 1 . .
C C60 0.1488(8) 0.3154(10) -0.3503(9) 0.040(3) Uani d . . . 1 . .
C C61 0.1389(8) 0.3420(10) -0.4339(9) 0.043(3) Uani d . . . 1 . .
H H61 0.0996 0.3184 -0.4789 0.051 Uiso calc U . R 1 . .
C C35 0.5717(9) 0.7020(11) 0.4561(11) 0.054(4) Uani d . . . 1 . .
H H35A 0.5541 0.6825 0.5039 0.065 Uiso calc U . R 1 . .
H H35B 0.6222 0.6868 0.4732 0.065 Uiso calc U . R 1 . .
C C62 0.1864(9) 0.4030(12) -0.4525(11) 0.054(4) Uani d . . . 1 . .
H H62 0.1801 0.4209 -0.5108 0.065 Uiso calc U . R 1 . .
C C63 0.2408(9) 0.4372(12) -0.3901(10) 0.051(4) Uani d . . . 1 . .
H H63 0.2729 0.4808 -0.4029 0.061 Uiso calc U . R 1 . .
C C64 0.2498(8) 0.4084(10) -0.3063(9) 0.041(3) Uani d . . . 1 . .
H H64 0.2896 0.4312 -0.2615 0.049 Uiso calc U . R 1 . .
C C65 0.0926(8) 0.1749(9) -0.1858(9) 0.040(3) Uani d . . . 1 . .
H H65A 0.1017 0.1152 -0.2152 0.048 Uiso calc U . R 1 . .
H H65B 0.0426 0.1755 -0.1902 0.048 Uiso calc U . R 1 . .
C C66 0.1368(8) 0.1730(10) -0.0919(10) 0.040(3) Uani d . . . 1 . .
C C67 0.1190(10) 0.1195(10) -0.0287(11) 0.052(4) Uani d . . . 1 . .
H H67 0.0757 0.0857 -0.0427 0.062 Uiso calc U . R 1 . .
C C68 0.1647(10) 0.1166(11) 0.0534(12) 0.058(5) Uani d . . . 1 . .
H H68 0.1536 0.0786 0.0962 0.069 Uiso calc U . R 1 . .
C C69 0.2245(10) 0.1663(11) 0.0743(10) 0.051(4) Uani d . . . 1 . .
H H69 0.2562 0.1643 0.1315 0.061 Uiso calc U . R 1 . .
C C70 0.2398(9) 0.2219(10) 0.0095(9) 0.045(4) Uani d . . . 1 . .
H H70 0.2819 0.2587 0.024 0.054 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 . 1.937(10) ?
Cu1 N3 . 1.960(13) ?
Cu1 N1 . 1.997(12) ?
Cu1 N2 . 2.036(12) ?
Cu1 O1 . 2.409(12) ?
Cu2 O10 . 1.984(10) ?
Cu2 N4 . 1.997(11) ?
Cu2 N6 . 2.004(13) ?
Cu2 N5 . 2.027(13) ?
Cu2 O2 . 2.305(10) ?
Cu3 O12 . 1.937(11) ?
Cu3 N9 . 1.954(14) ?
Cu3 N7 . 2.021(13) ?
Cu3 N8 . 2.043(13) ?
Cu3 O3 . 2.350(9) ?
Cu4 O7 . 1.954(9) ?
Cu4 N10 . 1.995(12) ?
Cu4 N12 . 1.995(11) ?
Cu4 N11 . 2.012(11) ?
Cu4 O4 . 2.445(10) ?
S1 C5 . 1.692(13) ?
S1 C2 . 1.715(13) ?
S2 C37 . 1.712(15) ?
S2 C40 . 1.741(12) ?
Cl1 O14 . 1.348(17) ?
Cl1 O16 . 1.380(15) ?
Cl1 O15 . 1.459(12) ?
Cl1 O13 . 1.55(2) ?
Cl2 O17 . 1.380(18) ?
Cl2 O18 . 1.388(19) ?
Cl2 O19 . 1.405(17) ?
Cl2 O20 . 1.455(18) ?
Cl3 O25 . 1.361(13) ?
Cl3 O23 . 1.423(12) ?
Cl3 O21 . 1.435(12) ?
Cl3 O24 . 1.437(12) ?
Cl3 O22 . 1.453(13) ?
Cl4 O29 . 1.429(13) ?
Cl4 O27 . 1.453(13) ?
Cl4 O28 . 1.456(13) ?
Cl4 O30 . 1.457(12) ?
Cl4 O26 . 1.525(11) ?
O1 H1A . 0.8701 ?
O1 H1B . 0.8701 ?
O2 H2A . 0.8701 ?
O2 H2B . 0.8701 ?
O3 H3A . 0.8702 ?
O3 H3B . 0.8701 ?
O4 H4A . 0.87 ?
O4 H4B . 0.87 ?
O5 C6 . 1.279(18) ?
O6 C6 . 1.235(17) ?
O7 C1 . 1.300(16) ?
O8 C1 . 1.201(16) ?
O9 C36 . 1.223(19) ?
O10 C36 . 1.305(16) ?
O11 C41 . 1.261(16) ?
O12 C41 . 1.299(18) ?
O21 O25 . 1.77(3) ?
O23 O25 . 1.39(3) ?
O26 O30 . 1.25(2) ?
O26 O27 . 1.67(3) ?
O32 H32A . 0.8699 ?
O32 H32B . 0.87 ?
O33 H33A . 0.87 ?
O33 H33B . 0.8701 ?
N1 C7 . 1.313(19) ?
N1 C11 . 1.351(18) ?
N2 C13 . 1.45(2) ?
N2 C12 . 1.48(2) ?
N2 C19 . 1.530(18) ?
N3 C18 . 1.34(2) ?
N3 C14 . 1.36(2) ?
N4 C30 . 1.320(18) ?
N4 C34 . 1.344(18) ?
N5 C23 . 1.45(2) ?
N5 C24 . 1.45(2) ?
N5 C35 . 1.50(2) ?
N6 C29 . 1.31(2) ?
N6 C25 . 1.37(2) ?
N7 C46 . 1.33(2) ?
N7 C42 . 1.35(2) ?
N8 C47 . 1.44(2) ?
N8 C54 . 1.461(18) ?
N8 C48 . 1.488(19) ?
N9 C49 . 1.33(2) ?
N9 C53 . 1.34(2) ?
N10 C64 . 1.324(18) ?
N10 C60 . 1.363(18) ?
N11 C65 . 1.473(17) ?
N11 C59 . 1.505(18) ?
N11 C58 . 1.513(17) ?
N12 C70 . 1.299(19) ?
N12 C66 . 1.361(19) ?
C1 C2 . 1.463(18) ?
C2 C3 . 1.371(18) ?
C3 C4 . 1.399(19) ?
C3 H3 . 0.95 ?
C4 C5 . 1.38(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.511(19) ?
C7 C8 . 1.36(2) ?
C7 H7 . 0.95 ?
C8 C9 . 1.32(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.36(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.39(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.49(2) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.51(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.39(3) ?
C15 C16 . 1.36(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.33(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.43(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.52(2) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.54(2) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.53(2) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.49(2) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.47(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.39(3) ?
C26 C27 . 1.48(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.31(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.43(3) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C31 . 1.38(2) ?
C30 H30 . 0.95 ?
C31 C32 . 1.34(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.42(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.39(2) ?
C33 H33 . 0.95 ?
C34 C35 . 1.51(2) ?
C36 C37 . 1.51(2) ?
C37 C38 . 1.36(2) ?
C38 C39 . 1.36(2) ?
C38 H38 . 0.95 ?
C39 C40 . 1.39(2) ?
C39 H39 . 0.95 ?
C40 C41 . 1.44(2) ?
C42 C43 . 1.38(2) ?
C42 H42 . 0.95 ?
C43 C44 . 1.39(3) ?
C43 H43 . 0.95 ?
C44 C45 . 1.37(3) ?
C44 H44 . 0.95 ?
C45 C46 . 1.38(2) ?
C45 H45 . 0.95 ?
C46 C47 . 1.53(2) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.55(3) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.40(2) ?
C50 C51 . 1.37(3) ?
C50 H50 . 0.95 ?
C51 C52 . 1.34(3) ?
C51 H51 . 0.95 ?
C52 C53 . 1.42(2) ?
C52 H52 . 0.95 ?
C53 H53 . 0.95 ?
C54 C55 . 1.54(2) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C56 . 1.531(18) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C57 . 1.521(19) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 C58 . 1.542(18) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 C60 . 1.50(2) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.36(2) ?
C61 C62 . 1.37(2) ?
C61 H61 . 0.95 ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C62 C63 . 1.32(2) ?
C62 H62 . 0.95 ?
C63 C64 . 1.38(2) ?
C63 H63 . 0.95 ?
C64 H64 . 0.95 ?
C65 C66 . 1.51(2) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 C67 . 1.40(2) ?
C67 C68 . 1.36(2) ?
C67 H67 . 0.95 ?
C68 C69 . 1.33(2) ?
C68 H68 . 0.95 ?
C69 C70 . 1.41(2) ?
C69 H69 . 0.95 ?
C70 H70 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cu1 N3 . . 99.5(5) ?
O5 Cu1 N1 . . 94.3(4) ?
N3 Cu1 N1 . . 165.9(5) ?
O5 Cu1 N2 . . 164.6(4) ?
N3 Cu1 N2 . . 83.7(6) ?
N1 Cu1 N2 . . 83.6(5) ?
O5 Cu1 O1 . . 98.5(4) ?
N3 Cu1 O1 . . 86.3(5) ?
N1 Cu1 O1 . . 89.1(4) ?
N2 Cu1 O1 . . 96.7(4) ?
O10 Cu2 N4 . . 95.7(4) ?
O10 Cu2 N6 . . 99.6(5) ?
N4 Cu2 N6 . . 164.6(5) ?
O10 Cu2 N5 . . 166.4(5) ?
N4 Cu2 N5 . . 83.3(5) ?
N6 Cu2 N5 . . 81.4(5) ?
O10 Cu2 O2 . . 95.9(4) ?
N4 Cu2 O2 . . 93.3(4) ?
N6 Cu2 O2 . . 87.1(4) ?
N5 Cu2 O2 . . 97.8(5) ?
O12 Cu3 N9 . . 98.7(6) ?
O12 Cu3 N7 . . 95.0(5) ?
N9 Cu3 N7 . . 165.4(6) ?
O12 Cu3 N8 . . 167.6(5) ?
N9 Cu3 N8 . . 83.9(6) ?
N7 Cu3 N8 . . 81.7(5) ?
O12 Cu3 O3 . . 98.5(4) ?
N9 Cu3 O3 . . 88.0(5) ?
N7 Cu3 O3 . . 95.2(4) ?
N8 Cu3 O3 . . 93.8(4) ?
O7 Cu4 N10 . . 93.7(4) ?
O7 Cu4 N12 . . 99.2(4) ?
N10 Cu4 N12 . . 166.7(5) ?
O7 Cu4 N11 . . 165.9(4) ?
N10 Cu4 N11 . . 83.9(4) ?
N12 Cu4 N11 . . 84.3(5) ?
O7 Cu4 O4 . . 104.2(4) ?
N10 Cu4 O4 . . 86.8(4) ?
N12 Cu4 O4 . . 86.9(4) ?
N11 Cu4 O4 . . 89.6(4) ?
C5 S1 C2 . . 91.9(7) ?
C37 S2 C40 . . 91.2(7) ?
O14 Cl1 O16 . . 122.9(14) ?
O14 Cl1 O15 . . 115.2(10) ?
O16 Cl1 O15 . . 114.0(9) ?
O14 Cl1 O13 . . 98.2(14) ?
O16 Cl1 O13 . . 94.5(12) ?
O15 Cl1 O13 . . 106.1(12) ?
O17 Cl2 O18 . . 111.6(16) ?
O17 Cl2 O19 . . 112.3(14) ?
O18 Cl2 O19 . . 113.8(15) ?
O17 Cl2 O20 . . 105.0(16) ?
O18 Cl2 O20 . . 106.1(16) ?
O19 Cl2 O20 . . 107.3(11) ?
O25 Cl3 O21 . . 78.2(15) ?
O23 Cl3 O21 . . 125.4(14) ?
O25 Cl3 O24 . . 89.1(16) ?
O23 Cl3 O24 . . 109.0(13) ?
O21 Cl3 O24 . . 103.1(13) ?
O25 Cl3 O22 . . 155.0(18) ?
O23 Cl3 O22 . . 98.5(15) ?
O21 Cl3 O22 . . 109.4(14) ?
O24 Cl3 O22 . . 111.2(14) ?
O29 Cl4 O27 . . 122.(2) ?
O29 Cl4 O28 . . 90.(2) ?
O27 Cl4 O28 . . 112.(2) ?
O29 Cl4 O30 . . 121.(2) ?
O27 Cl4 O30 . . 107.1(15) ?
O28 Cl4 O30 . . 99.1(19) ?
O29 Cl4 O26 . . 122.7(19) ?
O28 Cl4 O26 . . 142.1(19) ?
Cu1 O1 H1A . . 109.5 ?
Cu1 O1 H1B . . 109.0 ?
H1A O1 H1B . . 109.5 ?
Cu2 O2 H2A . . 109.8 ?
Cu2 O2 H2B . . 109.1 ?
H2A O2 H2B . . 109.5 ?
Cu3 O3 H3A . . 108.9 ?
Cu3 O3 H3B . . 109.8 ?
H3A O3 H3B . . 109.4 ?
Cu4 O4 H4A . . 109.3 ?
Cu4 O4 H4B . . 109.5 ?
H4A O4 H4B . . 109.5 ?
C6 O5 Cu1 . . 105.9(8) ?
C1 O7 Cu4 . . 106.8(8) ?
C36 O10 Cu2 . . 103.8(10) ?
C41 O12 Cu3 . . 129.4(9) ?
H32A O32 H32B . . 109.5 ?
H33A O33 H33B . . 109.5 ?
C7 N1 C11 . . 120.6(13) ?
C7 N1 Cu1 . . 128.3(10) ?
C11 N1 Cu1 . . 111.1(10) ?
C13 N2 C12 . . 111.6(12) ?
C13 N2 C19 . . 112.9(12) ?
C12 N2 C19 . . 109.5(12) ?
C13 N2 Cu1 . . 106.6(10) ?
C12 N2 Cu1 . . 103.9(9) ?
C19 N2 Cu1 . . 111.9(9) ?
C18 N3 C14 . . 118.6(16) ?
C18 N3 Cu1 . . 127.2(13) ?
C14 N3 Cu1 . . 114.3(12) ?
C30 N4 C34 . . 119.4(12) ?
C30 N4 Cu2 . . 127.4(10) ?
C34 N4 Cu2 . . 113.1(9) ?
C23 N5 C24 . . 108.6(14) ?
C23 N5 C35 . . 111.3(13) ?
C24 N5 C35 . . 111.1(14) ?
C23 N5 Cu2 . . 112.8(12) ?
C24 N5 Cu2 . . 105.2(10) ?
C35 N5 Cu2 . . 107.7(9) ?
C29 N6 C25 . . 120.1(15) ?
C29 N6 Cu2 . . 127.7(12) ?
C25 N6 Cu2 . . 112.2(11) ?
C46 N7 C42 . . 120.5(14) ?
C46 N7 Cu3 . . 112.8(10) ?
C42 N7 Cu3 . . 126.2(13) ?
C47 N8 C54 . . 109.3(12) ?
C47 N8 C48 . . 112.0(12) ?
C54 N8 C48 . . 111.2(12) ?
C47 N8 Cu3 . . 105.6(9) ?
C54 N8 Cu3 . . 114.1(9) ?
C48 N8 Cu3 . . 104.6(10) ?
C49 N9 C53 . . 118.8(16) ?
C49 N9 Cu3 . . 113.8(13) ?
C53 N9 Cu3 . . 127.4(12) ?
C64 N10 C60 . . 118.9(13) ?
C64 N10 Cu4 . . 128.2(10) ?
C60 N10 Cu4 . . 112.8(9) ?
C65 N11 C59 . . 112.3(10) ?
C65 N11 C58 . . 111.0(10) ?
C59 N11 C58 . . 106.4(11) ?
C65 N11 Cu4 . . 108.4(8) ?
C59 N11 Cu4 . . 104.5(8) ?
C58 N11 Cu4 . . 114.1(8) ?
C70 N12 C66 . . 120.5(12) ?
C70 N12 Cu4 . . 127.7(11) ?
C66 N12 Cu4 . . 111.8(9) ?
O8 C1 O7 . . 122.7(12) ?
O8 C1 C2 . . 120.6(12) ?
O7 C1 C2 . . 116.7(12) ?
C3 C2 C1 . . 127.1(12) ?
C3 C2 S1 . . 110.3(10) ?
C1 C2 S1 . . 122.6(10) ?
C2 C3 C4 . . 114.5(13) ?
C2 C3 H3 . . 122.8 ?
C4 C3 H3 . . 122.8 ?
C5 C4 C3 . . 110.3(12) ?
C5 C4 H4 . . 124.8 ?
C3 C4 H4 . . 124.8 ?
C4 C5 C6 . . 125.9(13) ?
C4 C5 S1 . . 112.8(10) ?
C6 C5 S1 . . 121.3(10) ?
O6 C6 O5 . . 123.6(13) ?
O6 C6 C5 . . 119.2(13) ?
O5 C6 C5 . . 117.1(13) ?
N1 C7 C8 . . 120.1(16) ?
N1 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C9 C8 C7 . . 122.4(19) ?
C9 C8 H8 . . 118.8 ?
C7 C8 H8 . . 118.8 ?
C8 C9 C10 . . 117.9(16) ?
C8 C9 H9 . . 121.1 ?
C10 C9 H9 . . 121.1 ?
C9 C10 C11 . . 120.2(17) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
N1 C11 C10 . . 118.5(16) ?
N1 C11 C12 . . 116.5(13) ?
C10 C11 C12 . . 124.9(15) ?
N2 C12 C11 . . 109.9(13) ?
N2 C12 H12A . . 109.7 ?
C11 C12 H12A . . 109.7 ?
N2 C12 H12B . . 109.7 ?
C11 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
N2 C13 C14 . . 111.4(13) ?
N2 C13 H13A . . 109.3 ?
C14 C13 H13A . . 109.3 ?
N2 C13 H13B . . 109.3 ?
C14 C13 H13B . . 109.3 ?
H13A C13 H13B . . 108.0 ?
N3 C14 C15 . . 121.(2) ?
N3 C14 C13 . . 114.3(15) ?
C15 C14 C13 . . 124.9(19) ?
C16 C15 C14 . . 120.(2) ?
C16 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C17 C16 C15 . . 121.6(19) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 117.(2) ?
C16 C17 H17 . . 121.3 ?
C18 C17 H17 . . 121.3 ?
N3 C18 C17 . . 122.(2) ?
N3 C18 H18 . . 118.9 ?
C17 C18 H18 . . 118.9 ?
C20 C19 N2 . . 113.5(13) ?
C20 C19 H19A . . 108.9 ?
N2 C19 H19A . . 108.9 ?
C20 C19 H19B . . 108.9 ?
N2 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
C19 C20 C21 . . 109.5(14) ?
C19 C20 H20A . . 109.8 ?
C21 C20 H20A . . 109.8 ?
C19 C20 H20B . . 109.8 ?
C21 C20 H20B . . 109.8 ?
H20A C20 H20B . . 108.2 ?
C22 C21 C20 . . 113.8(12) ?
C22 C21 H21A . . 108.8 ?
C20 C21 H21A . . 108.8 ?
C22 C21 H21B . . 108.8 ?
C20 C21 H21B . . 108.8 ?
H21A C21 H21B . . 107.7 ?
C23 C22 C21 . . 112.3(13) ?
C23 C22 H22A . . 109.1 ?
C21 C22 H22A . . 109.1 ?
C23 C22 H22B . . 109.1 ?
C21 C22 H22B . . 109.1 ?
H22A C22 H22B . . 107.9 ?
N5 C23 C22 . . 117.2(15) ?
N5 C23 H23A . . 108.0 ?
C22 C23 H23A . . 108.0 ?
N5 C23 H23B . . 108.0 ?
C22 C23 H23B . . 108.0 ?
H23A C23 H23B . . 107.3 ?
N5 C24 C25 . . 109.6(16) ?
N5 C24 H24A . . 109.7 ?
C25 C24 H24A . . 109.7 ?
N5 C24 H24B . . 109.7 ?
C25 C24 H24B . . 109.7 ?
H24A C24 H24B . . 108.2 ?
N6 C25 C26 . . 122.4(17) ?
N6 C25 C24 . . 114.3(15) ?
C26 C25 C24 . . 123.2(18) ?
C25 C26 C27 . . 118.7(19) ?
C25 C26 H26 . . 120.6 ?
C27 C26 H26 . . 120.6 ?
C28 C27 C26 . . 113.5(18) ?
C28 C27 H27 . . 123.2 ?
C26 C27 H27 . . 123.2 ?
C27 C28 C29 . . 127.(2) ?
C27 C28 H28 . . 116.5 ?
C29 C28 H28 . . 116.5 ?
N6 C29 C28 . . 118.0(19) ?
N6 C29 H29 . . 121.0 ?
C28 C29 H29 . . 121.0 ?
N4 C30 C31 . . 123.1(15) ?
N4 C30 H30 . . 118.4 ?
C31 C30 H30 . . 118.4 ?
C32 C31 C30 . . 118.7(15) ?
C32 C31 H31 . . 120.6 ?
C30 C31 H31 . . 120.6 ?
C31 C32 C33 . . 119.7(15) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C34 C33 C32 . . 117.8(15) ?
C34 C33 H33 . . 121.1 ?
C32 C33 H33 . . 121.1 ?
N4 C34 C33 . . 121.1(13) ?
N4 C34 C35 . . 117.3(12) ?
C33 C34 C35 . . 121.6(14) ?
O9 C36 O10 . . 122.9(15) ?
O9 C36 C37 . . 119.6(13) ?
O10 C36 C37 . . 117.5(14) ?
C38 C37 C36 . . 124.9(14) ?
C38 C37 S2 . . 111.8(11) ?
C36 C37 S2 . . 123.2(10) ?
C39 C38 C37 . . 113.6(15) ?
C39 C38 H38 . . 123.2 ?
C37 C38 H38 . . 123.2 ?
C38 C39 C40 . . 113.8(13) ?
C38 C39 H39 . . 123.1 ?
C40 C39 H39 . . 123.1 ?
C39 C40 C41 . . 129.6(12) ?
C39 C40 S2 . . 109.6(11) ?
C41 C40 S2 . . 120.8(11) ?
O11 C41 O12 . . 122.8(14) ?
O11 C41 C40 . . 120.5(14) ?
O12 C41 C40 . . 116.5(12) ?
N7 C42 C43 . . 121.7(18) ?
N7 C42 H42 . . 119.1 ?
C43 C42 H42 . . 119.1 ?
C42 C43 C44 . . 117.9(16) ?
C42 C43 H43 . . 121.0 ?
C44 C43 H43 . . 121.0 ?
C45 C44 C43 . . 119.3(18) ?
C45 C44 H44 . . 120.4 ?
C43 C44 H44 . . 120.4 ?
C44 C45 C46 . . 120.3(19) ?
C44 C45 H45 . . 119.8 ?
C46 C45 H45 . . 119.8 ?
N7 C46 C45 . . 120.1(16) ?
N7 C46 C47 . . 114.8(14) ?
C45 C46 C47 . . 124.9(17) ?
N8 C47 C46 . . 110.4(12) ?
N8 C47 H47A . . 109.6 ?
C46 C47 H47A . . 109.6 ?
N8 C47 H47B . . 109.6 ?
C46 C47 H47B . . 109.6 ?
H47A C47 H47B . . 108.1 ?
N8 C48 C49 . . 108.5(12) ?
N8 C48 H48A . . 110.0 ?
C49 C48 H48A . . 110.0 ?
N8 C48 H48B . . 110.0 ?
C49 C48 H48B . . 110.0 ?
H48A C48 H48B . . 108.4 ?
N9 C49 C50 . . 123.(2) ?
N9 C49 C48 . . 115.5(15) ?
C50 C49 C48 . . 121.1(17) ?
C51 C50 C49 . . 117.(2) ?
C51 C50 H50 . . 121.5 ?
C49 C50 H50 . . 121.5 ?
C52 C51 C50 . . 121.0(18) ?
C52 C51 H51 . . 119.5 ?
C50 C51 H51 . . 119.5 ?
C51 C52 C53 . . 119.1(18) ?
C51 C52 H52 . . 120.4 ?
C53 C52 H52 . . 120.4 ?
N9 C53 C52 . . 120.7(17) ?
N9 C53 H53 . . 119.6 ?
C52 C53 H53 . . 119.6 ?
N8 C54 C55 . . 117.0(13) ?
N8 C54 H54A . . 108.1 ?
C55 C54 H54A . . 108.1 ?
N8 C54 H54B . . 108.1 ?
C55 C54 H54B . . 108.1 ?
H54A C54 H54B . . 107.3 ?
C56 C55 C54 . . 110.8(11) ?
C56 C55 H55A . . 109.5 ?
C54 C55 H55A . . 109.5 ?
C56 C55 H55B . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 108.1 ?
C57 C56 C55 . . 114.4(11) ?
C57 C56 H56A . . 108.7 ?
C55 C56 H56A . . 108.7 ?
C57 C56 H56B . . 108.7 ?
C55 C56 H56B . . 108.7 ?
H56A C56 H56B . . 107.6 ?
C56 C57 C58 . . 110.5(11) ?
C56 C57 H57A . . 109.6 ?
C58 C57 H57A . . 109.6 ?
C56 C57 H57B . . 109.6 ?
C58 C57 H57B . . 109.6 ?
H57A C57 H57B . . 108.1 ?
N11 C58 C57 . . 112.5(11) ?
N11 C58 H58A . . 109.1 ?
C57 C58 H58A . . 109.1 ?
N11 C58 H58B . . 109.1 ?
C57 C58 H58B . . 109.1 ?
H58A C58 H58B . . 107.8 ?
C60 C59 N11 . . 110.8(10) ?
C60 C59 H59A . . 109.5 ?
N11 C59 H59A . . 109.5 ?
C60 C59 H59B . . 109.5 ?
N11 C59 H59B . . 109.5 ?
H59A C59 H59B . . 108.1 ?
C61 C60 N10 . . 120.1(14) ?
C61 C60 C59 . . 125.3(14) ?
N10 C60 C59 . . 114.4(12) ?
C60 C61 C62 . . 119.3(15) ?
C60 C61 H61 . . 120.4 ?
C62 C61 H61 . . 120.4 ?
N5 C35 C34 . . 108.0(13) ?
N5 C35 H35A . . 110.1 ?
C34 C35 H35A . . 110.1 ?
N5 C35 H35B . . 110.1 ?
C34 C35 H35B . . 110.1 ?
H35A C35 H35B . . 108.4 ?
C63 C62 C61 . . 120.8(16) ?
C63 C62 H62 . . 119.6 ?
C61 C62 H62 . . 119.6 ?
C62 C63 C64 . . 118.7(16) ?
C62 C63 H63 . . 120.6 ?
C64 C63 H63 . . 120.6 ?
N10 C64 C63 . . 122.1(14) ?
N10 C64 H64 . . 118.9 ?
C63 C64 H64 . . 118.9 ?
N11 C65 C66 . . 109.8(11) ?
N11 C65 H65A . . 109.7 ?
C66 C65 H65A . . 109.7 ?
N11 C65 H65B . . 109.7 ?
C66 C65 H65B . . 109.7 ?
H65A C65 H65B . . 108.2 ?
N12 C66 C67 . . 119.3(14) ?
N12 C66 C65 . . 117.3(12) ?
C67 C66 C65 . . 123.3(14) ?
C68 C67 C66 . . 119.1(15) ?
C68 C67 H67 . . 120.5 ?
C66 C67 H67 . . 120.5 ?
C69 C68 C67 . . 120.9(15) ?
C69 C68 H68 . . 119.5 ?
C67 C68 H68 . . 119.5 ?
C68 C69 C70 . . 118.4(15) ?
C68 C69 H69 . . 120.8 ?
C70 C69 H69 . . 120.8 ?
N12 C70 C69 . . 121.7(15) ?
N12 C70 H70 . . 119.2 ?
C69 C70 H70 . . 119.2 ?


#===END

#

_vrf_PLAT415_3                   
;
PROBLEM: Short Inter D-H..H-D 
RESPONSE: This distance is very close to the allowed 1.8 Ang by IUCr.
;
_vrf_PLAT306_3                   
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?)  
RESPONSE: No hydrogen atom could be assinged to the water molecule.

;
#
