#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005315
loop_
_publ_author_name
'Riis-Johannessen, T'
'Harding, Lindsay P.'
'Jeffery, John C.'
'Moon, Ryan'
'Rice, Craig R.'
_publ_section_title
;
 Allosteric deprogramming of a trinuclear heterometallic helicate.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1577
_journal_page_last               1587
_journal_paper_doi               10.1039/b700539c
_journal_year                    2007
_chemical_formula_sum            'C116 H128 Cl5 Cu N20 O38 S4 Zn2'
_chemical_formula_weight         2910.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.516(4)
_cell_length_b                   26.356(5)
_cell_length_c                   23.514(5)
_cell_measurement_reflns_used    4551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.909
_cell_measurement_theta_min      4.377
_cell_volume                     12694(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3° inω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46057
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.839607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1595
_refine_ls_number_reflns         16586
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1904P)²+97.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2596
_reflns_number_gt                10207
_reflns_number_total             16586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700539c.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07732(6) 0.15238(4) 0.74854(4) 0.0414(3) Uani 1 1 d . . .
Zn1 Zn 0.37707(5) 0.14571(4) 0.75224(4) 0.0338(3) Uani 1 1 d . . .
Zn2 Zn -0.23192(4) 0.15525(4) 0.75527(4) 0.0310(3) Uani 1 1 d . . .
N11 N 0.4564(3) 0.1835(3) 0.8011(3) 0.0385(18) Uani 1 1 d . . .
C12 C 0.4660(4) 0.2328(4) 0.7876(4) 0.040(2) Uani 1 1 d . . .
C13 C 0.5117(4) 0.2616(4) 0.8177(4) 0.044(2) Uani 1 1 d . . .
H13 H 0.5164 0.2958 0.8091 0.053 Uiso 1 1 calc R . .
C14 C 0.5506(4) 0.2398(4) 0.8606(4) 0.046(2) Uani 1 1 d . . .
H14 H 0.5820 0.2589 0.8810 0.055 Uiso 1 1 calc R . .
C15 C 0.5421(4) 0.1893(4) 0.8726(4) 0.043(2) Uani 1 1 d . . .
H15 H 0.5684 0.1735 0.9009 0.051 Uiso 1 1 calc R . .
C16 C 0.4937(4) 0.1620(4) 0.8422(3) 0.038(2) Uani 1 1 d . . .
H16 H 0.4874 0.1280 0.8509 0.046 Uiso 1 1 calc R . .
N21 N 0.3819(3) 0.2179(3) 0.7163(3) 0.0368(18) Uani 1 1 d . . .
C22 C 0.4227(4) 0.2518(4) 0.7403(4) 0.042(2) Uani 1 1 d . . .
C23 C 0.4233(5) 0.3014(4) 0.7202(4) 0.058(3) Uani 1 1 d . . .
H23 H 0.4520 0.3254 0.7363 0.070 Uiso 1 1 calc R . .
C24 C 0.3800(6) 0.3138(4) 0.6758(5) 0.070(3) Uani 1 1 d . . .
H24 H 0.3795 0.3469 0.6620 0.085 Uiso 1 1 calc R . .
C25 C 0.3366(5) 0.2783(4) 0.6507(4) 0.053(3) Uani 1 1 d . . .
H25 H 0.3076 0.2867 0.6203 0.064 Uiso 1 1 calc R . .
C26 C 0.3391(4) 0.2300(3) 0.6737(4) 0.036(2) Uani 1 1 d . . .
N31 N 0.3041(3) 0.1430(3) 0.6801(3) 0.0331(17) Uani 1 1 d . . .
C32 C 0.2993(4) 0.1866(3) 0.6541(3) 0.033(2) Uani 1 1 d . . .
S33 S 0.24455(11) 0.18700(9) 0.59578(9) 0.0406(6) Uani 1 1 d . . .
C34 C 0.2280(4) 0.1250(3) 0.6075(3) 0.036(2) Uani 1 1 d . . .
H34 H 0.1984 0.1056 0.5854 0.043 Uiso 1 1 calc R . .
C35 C 0.2643(4) 0.1074(3) 0.6538(3) 0.032(2) Uani 1 1 d . . .
C36 C 0.2640(4) 0.0538(3) 0.6763(3) 0.038(2) Uani 1 1 d . . .
H36A H 0.2375 0.0327 0.6503 0.046 Uiso 1 1 calc R . .
H36B H 0.3081 0.0405 0.6779 0.046 Uiso 1 1 calc R . .
O37 O 0.2390(3) 0.0509(2) 0.7318(2) 0.0373(14) Uani 1 1 d . . .
N41 N 0.1212(3) 0.1030(3) 0.8042(3) 0.0307(16) Uani 1 1 d . . .
C42 C 0.1009(4) 0.1094(3) 0.8583(3) 0.031(2) Uani 1 1 d . . .
C43 C 0.1025(4) 0.0693(3) 0.8959(3) 0.036(2) Uani 1 1 d . . .
C44 C 0.1324(4) 0.0240(4) 0.8811(4) 0.039(2) Uani 1 1 d . . .
H44 H 0.1368 -0.0027 0.9070 0.047 Uiso 1 1 calc R . .
C45 C 0.1551(5) 0.0196(4) 0.8277(4) 0.046(2) Uani 1 1 d . . .
H45 H 0.1755 -0.0102 0.8173 0.055 Uiso 1 1 calc R . .
C46 C 0.1480(4) 0.0586(4) 0.7894(4) 0.036(2) Uani 1 1 d . . .
C47 C 0.1707(4) 0.0552(4) 0.7292(4) 0.047(2) Uani 1 1 d . . .
H47A H 0.1511 0.0260 0.7100 0.056 Uiso 1 1 calc R . .
H47B H 0.1574 0.0854 0.7080 0.056 Uiso 1 1 calc R . .
N51 N 0.0431(3) 0.1811(3) 0.8212(3) 0.0346(17) Uani 1 1 d . . .
C52 C 0.0728(4) 0.1602(3) 0.8682(3) 0.032(2) Uani 1 1 d . . .
C53 C 0.0780(4) 0.1869(3) 0.9203(3) 0.035(2) Uani 1 1 d . . .
C54 C 0.0438(4) 0.2317(4) 0.9235(4) 0.044(2) Uani 1 1 d . . .
H54 H 0.0430 0.2486 0.9581 0.053 Uiso 1 1 calc R . .
C55 C 0.0110(5) 0.2516(4) 0.8766(4) 0.048(2) Uani 1 1 d . . .
H55 H -0.0122 0.2817 0.8793 0.057 Uiso 1 1 calc R . .
C56 C 0.0123(4) 0.2264(4) 0.8250(4) 0.041(2) Uani 1 1 d . . .
C57 C -0.0204(4) 0.2463(4) 0.7711(4) 0.053(3) Uani 1 1 d . . .
H57A H -0.0032 0.2795 0.7623 0.064 Uiso 1 1 calc R . .
H57B H -0.0125 0.2236 0.7397 0.064 Uiso 1 1 calc R . .
N61 N -0.1679(3) 0.1842(3) 0.6897(3) 0.0378(18) Uani 1 1 d . . .
C62 C -0.1657(4) 0.1536(4) 0.6466(4) 0.043(2) Uani 1 1 d . . .
S63 S -0.11414(12) 0.17245(11) 0.59530(10) 0.0516(7) Uani 1 1 d . . .
C64 C -0.0936(5) 0.2250(4) 0.6349(4) 0.050(3) Uani 1 1 d . . .
H64 H -0.0642 0.2498 0.6246 0.059 Uiso 1 1 calc R . .
C65 C -0.1264(4) 0.2255(4) 0.6835(4) 0.044(2) Uani 1 1 d . . .
C66 C -0.1213(5) 0.2661(4) 0.7280(4) 0.044(2) Uani 1 1 d . . .
H66A H -0.0987 0.2951 0.7130 0.053 Uiso 1 1 calc R . .
H66B H -0.1649 0.2770 0.7365 0.053 Uiso 1 1 calc R . .
O67 O -0.0875(3) 0.2495(2) 0.7790(2) 0.0408(15) Uani 1 1 d . . .
N71 N -0.2429(3) 0.1026(3) 0.6895(3) 0.0379(18) Uani 1 1 d . . .
C72 C -0.2817(5) 0.0628(4) 0.6950(4) 0.044(2) Uani 1 1 d . . .
C73 C -0.2853(5) 0.0247(4) 0.6535(5) 0.057(3) Uani 1 1 d . . .
H73 H -0.3120 -0.0034 0.6571 0.068 Uiso 1 1 calc R . .
C74 C -0.2479(6) 0.0303(5) 0.6068(5) 0.065(3) Uani 1 1 d . . .
H74 H -0.2494 0.0057 0.5785 0.078 Uiso 1 1 calc R . .
C75 C -0.2084(5) 0.0719(4) 0.6020(4) 0.056(3) Uani 1 1 d . . .
H75 H -0.1834 0.0755 0.5705 0.067 Uiso 1 1 calc R . .
C76 C -0.2059(5) 0.1076(4) 0.6432(4) 0.045(3) Uani 1 1 d . . .
N81 N -0.3044(3) 0.1023(3) 0.7838(3) 0.0334(17) Uani 1 1 d . . .
C82 C -0.3188(4) 0.0628(3) 0.7483(4) 0.040(2) Uani 1 1 d . . .
C83 C -0.3631(5) 0.0260(4) 0.7614(4) 0.051(3) Uani 1 1 d . . .
H83 H -0.3717 -0.0012 0.7370 0.062 Uiso 1 1 calc R . .
C84 C -0.3944(5) 0.0303(4) 0.8112(5) 0.052(3) Uani 1 1 d . . .
H84 H -0.4250 0.0061 0.8205 0.063 Uiso 1 1 calc R . .
C85 C -0.3806(5) 0.0704(4) 0.8475(4) 0.048(2) Uani 1 1 d . . .
H85 H -0.4015 0.0737 0.8813 0.058 Uiso 1 1 calc R . .
C86 C -0.3349(4) 0.1056(4) 0.8323(4) 0.042(2) Uani 1 1 d . . .
H86 H -0.3250 0.1326 0.8567 0.051 Uiso 1 1 calc R . .
N91 N 0.4425(4) 0.0967(3) 0.7070(3) 0.0440(19) Uani 1 1 d . . .
C92 C 0.4419(4) 0.0477(4) 0.7236(4) 0.049(3) Uani 1 1 d . . .
C93 C 0.4784(5) 0.0102(5) 0.6951(5) 0.065(3) Uani 1 1 d . . .
H93 H 0.4777 -0.0237 0.7062 0.078 Uiso 1 1 calc R . .
C94 C 0.5142(6) 0.0257(5) 0.6511(6) 0.074(4) Uani 1 1 d . . .
H94 H 0.5377 0.0018 0.6315 0.088 Uiso 1 1 calc R . .
C95 C 0.5165(5) 0.0757(6) 0.6350(5) 0.071(4) Uani 1 1 d . . .
H95 H 0.5418 0.0861 0.6056 0.085 Uiso 1 1 calc R . .
C96 C 0.4791(5) 0.1105(5) 0.6647(4) 0.059(3) Uani 1 1 d . . .
H96 H 0.4799 0.1446 0.6544 0.071 Uiso 1 1 calc R . .
N101 N 0.3715(3) 0.0767(3) 0.7934(3) 0.0368(18) Uani 1 1 d . . .
C102 C 0.4010(4) 0.0360(4) 0.7716(4) 0.044(2) Uani 1 1 d . . .
C103 C 0.3904(5) -0.0124(4) 0.7930(5) 0.059(3) Uani 1 1 d . . .
H103 H 0.4097 -0.0406 0.7771 0.071 Uiso 1 1 calc R . .
C104 C 0.3515(5) -0.0180(4) 0.8375(5) 0.060(3) Uani 1 1 d . . .
H104 H 0.3444 -0.0501 0.8522 0.072 Uiso 1 1 calc R . .
C105 C 0.3219(5) 0.0242(4) 0.8612(5) 0.054(3) Uani 1 1 d . . .
H105 H 0.2959 0.0208 0.8921 0.065 Uiso 1 1 calc R . .
C106 C 0.3326(4) 0.0711(4) 0.8371(4) 0.041(2) Uani 1 1 d . . .
N111 N 0.3107(3) 0.1596(3) 0.8239(3) 0.0372(18) Uani 1 1 d . . .
C112 C 0.3033(4) 0.1184(4) 0.8540(4) 0.037(2) Uani 1 1 d . . .
S113 S 0.25961(11) 0.12628(10) 0.91344(10) 0.0453(6) Uani 1 1 d . . .
C114 C 0.2499(4) 0.1886(4) 0.8970(4) 0.042(2) Uani 1 1 d . . .
H114 H 0.2269 0.2117 0.9182 0.050 Uiso 1 1 calc R . .
C115 C 0.2802(4) 0.2005(3) 0.8487(3) 0.034(2) Uani 1 1 d . . .
C116 C 0.2811(4) 0.2522(4) 0.8216(4) 0.041(2) Uani 1 1 d . . .
H11A H 0.2599 0.2764 0.8456 0.049 Uiso 1 1 calc R . .
H11B H 0.3259 0.2630 0.8183 0.049 Uiso 1 1 calc R . .
O117 O 0.2476(3) 0.2514(2) 0.7656(2) 0.0393(15) Uani 1 1 d . . .
N121 N 0.1165(3) 0.2027(3) 0.6949(3) 0.0317(17) Uani 1 1 d . . .
C122 C 0.0851(4) 0.1997(3) 0.6421(3) 0.030(2) Uani 1 1 d . . .
C123 C 0.0809(4) 0.2420(3) 0.6063(3) 0.032(2) Uani 1 1 d . . .
C124 C 0.1177(4) 0.2844(4) 0.6198(4) 0.040(2) Uani 1 1 d . . .
H124 H 0.1184 0.3118 0.5950 0.048 Uiso 1 1 calc R . .
C125 C 0.1538(5) 0.2850(4) 0.6718(4) 0.045(2) Uani 1 1 d . . .
H125 H 0.1808 0.3124 0.6813 0.054 Uiso 1 1 calc R . .
C126 C 0.1494(4) 0.2451(4) 0.7090(4) 0.042(2) Uani 1 1 d . . .
C127 C 0.1805(4) 0.2474(4) 0.7684(4) 0.045(2) Uani 1 1 d . . .
H12A H 0.1640 0.2765 0.7883 0.054 Uiso 1 1 calc R . .
H12B H 0.1699 0.2171 0.7892 0.054 Uiso 1 1 calc R . .
N131 N 0.0298(3) 0.1270(3) 0.6753(3) 0.0301(16) Uani 1 1 d . . .
C132 C 0.0537(4) 0.1504(3) 0.6293(3) 0.0265(19) Uani 1 1 d . . .
C133 C 0.0503(4) 0.1272(3) 0.5756(3) 0.033(2) Uani 1 1 d . . .
C134 C 0.0136(4) 0.0835(3) 0.5693(4) 0.036(2) Uani 1 1 d . . .
H134 H 0.0071 0.0688 0.5335 0.043 Uiso 1 1 calc R . .
C135 C -0.0135(4) 0.0615(3) 0.6156(4) 0.035(2) Uani 1 1 d . . .
H135 H -0.0387 0.0323 0.6110 0.042 Uiso 1 1 calc R . .
C136 C -0.0030(4) 0.0830(3) 0.6686(3) 0.035(2) Uani 1 1 d . . .
C137 C -0.0269(4) 0.0603(3) 0.7215(4) 0.036(2) Uani 1 1 d . . .
H13A H -0.0090 0.0265 0.7270 0.043 Uiso 1 1 calc R . .
H13B H -0.0129 0.0808 0.7542 0.043 Uiso 1 1 calc R . .
N141 N -0.1532(3) 0.1211(3) 0.8121(3) 0.0297(16) Uani 1 1 d . . .
C142 C -0.1391(4) 0.1499(3) 0.8564(4) 0.036(2) Uani 1 1 d . . .
S143 S -0.08130(11) 0.12587(10) 0.90398(9) 0.0427(6) Uani 1 1 d . . .
C144 C -0.0752(4) 0.0731(4) 0.8617(4) 0.040(2) Uani 1 1 d . . .
H144 H -0.0474 0.0459 0.8698 0.048 Uiso 1 1 calc R . .
C145 C -0.1167(4) 0.0766(3) 0.8148(3) 0.033(2) Uani 1 1 d . . .
C146 C -0.1229(4) 0.0388(3) 0.7680(4) 0.037(2) Uani 1 1 d . . .
H14A H -0.1000 0.0080 0.7797 0.045 Uiso 1 1 calc R . .
H14B H -0.1686 0.0304 0.7604 0.045 Uiso 1 1 calc R . .
O147 O -0.0964(3) 0.0579(2) 0.7165(2) 0.0349(14) Uani 1 1 d . . .
N151 N -0.2188(3) 0.2069(3) 0.8214(3) 0.0338(17) Uani 1 1 d . . .
C152 C -0.2534(4) 0.2498(3) 0.8204(4) 0.038(2) Uani 1 1 d . . .
C153 C -0.2432(5) 0.2858(4) 0.8639(4) 0.043(2) Uani 1 1 d . . .
H153 H -0.2675 0.3156 0.8637 0.052 Uiso 1 1 calc R . .
C154 C -0.1971(5) 0.2763(4) 0.9065(4) 0.048(3) Uani 1 1 d . . .
H154 H -0.1900 0.2999 0.9356 0.058 Uiso 1 1 calc R . .
C155 C -0.1610(5) 0.2326(4) 0.9075(4) 0.045(2) Uani 1 1 d . . .
H155 H -0.1293 0.2260 0.9364 0.054 Uiso 1 1 calc R . .
C156 C -0.1739(4) 0.1984(3) 0.8631(4) 0.036(2) Uani 1 1 d . . .
N161 N -0.3050(3) 0.2148(3) 0.7357(3) 0.0400(19) Uani 1 1 d . . .
C162 C -0.3014(4) 0.2551(3) 0.7715(4) 0.037(2) Uani 1 1 d . . .
C163 C -0.3406(5) 0.2970(4) 0.7614(4) 0.051(3) Uani 1 1 d . . .
H163 H -0.3373 0.3248 0.7858 0.061 Uiso 1 1 calc R . .
C164 C -0.3843(5) 0.2976(4) 0.7153(5) 0.057(3) Uani 1 1 d . . .
H164 H -0.4107 0.3258 0.7084 0.068 Uiso 1 1 calc R . .
C165 C -0.3895(4) 0.2562(4) 0.6789(4) 0.050(3) Uani 1 1 d . . .
H165 H -0.4194 0.2558 0.6477 0.060 Uiso 1 1 calc R . .
C166 C -0.3488(4) 0.2162(4) 0.6907(4) 0.045(2) Uani 1 1 d . . .
H166 H -0.3514 0.1884 0.6664 0.054 Uiso 1 1 calc R . .
O200 O 0.0723(3) 0.0764(2) 0.9455(2) 0.0399(15) Uani 1 1 d . . .
C201 C 0.0699(5) 0.0353(4) 0.9856(4) 0.052(3) Uani 1 1 d . B .
H20A H 0.0619 0.0038 0.9652 0.063 Uiso 1 1 calc R . .
H20B H 0.0341 0.0408 1.0101 0.063 Uiso 1 1 calc R . .
C202 C 0.1327(8) 0.0310(5) 1.0216(5) 0.083(4) Uani 1 1 d . . .
H90A H 0.1495 0.0649 1.0287 0.100 Uiso 0.42 1 calc PR A 1
H90B H 0.1228 0.0166 1.0581 0.100 Uiso 0.42 1 calc PR A 1
H90C H 0.1658 0.0511 1.0042 0.100 Uiso 0.58 1 calc PR A 2
H90D H 0.1261 0.0455 1.0587 0.100 Uiso 0.58 1 calc PR A 2
O20A O 0.1736(8) 0.0069(8) 1.0031(7) 0.044(4) Uani 0.42 1 d P B 1
O20B O 0.1553(6) -0.0164(5) 1.0289(6) 0.047(3) Uani 0.58 1 d P B 2
C204 C 0.2169(6) -0.0191(6) 1.0560(6) 0.093(5) Uani 1 1 d . . .
H90E H 0.2214 0.0024 1.0894 0.112 Uiso 0.42 1 calc PR B 1
H90F H 0.2013 -0.0525 1.0661 0.112 Uiso 0.42 1 calc PR B 1
H90G H 0.2175 -0.0491 1.0800 0.112 Uiso 0.58 1 calc PR B 2
H90H H 0.2213 0.0099 1.0813 0.112 Uiso 0.58 1 calc PR B 2
C205 C 0.2775(5) -0.0209(4) 1.0230(5) 0.061(3) Uani 1 1 d . B .
H20C H 0.3109 -0.0398 1.0448 0.074 Uiso 1 1 calc R . .
H20D H 0.2679 -0.0390 0.9876 0.074 Uiso 1 1 calc R . .
O206 O 0.3031(4) 0.0284(3) 1.0100(3) 0.070(2) Uani 1 1 d . . .
C207 C 0.3471(6) 0.0476(4) 1.0535(5) 0.062(3) Uani 1 1 d . B .
H20E H 0.3886 0.0301 1.0525 0.074 Uiso 1 1 calc R . .
H20F H 0.3297 0.0416 1.0904 0.074 Uiso 1 1 calc R . .
C208 C 0.3572(6) 0.1026(4) 1.0454(5) 0.066(3) Uani 1 1 d . . .
H20G H 0.3956 0.1138 1.0679 0.080 Uiso 1 1 calc R B .
H20H H 0.3635 0.1098 1.0057 0.080 Uiso 1 1 calc R . .
O209 O 0.2993(4) 0.1289(3) 1.0637(3) 0.067(2) Uani 1 1 d . B .
C210 C 0.3067(5) 0.1802(4) 1.0674(5) 0.066(3) Uani 1 1 d . . .
H21A H 0.3108 0.1937 1.0294 0.080 Uiso 1 1 calc R B .
H21B H 0.3471 0.1875 1.0894 0.080 Uiso 1 1 calc R . .
C211 C 0.2534(5) 0.2066(4) 1.0936(5) 0.059(3) Uani 1 1 d . B .
H21C H 0.2445 0.1895 1.1289 0.071 Uiso 1 1 calc R . .
H21D H 0.2673 0.2409 1.1030 0.071 Uiso 1 1 calc R . .
O212 O 0.1941(4) 0.2089(3) 1.0581(3) 0.066(2) Uani 1 1 d . . .
C213 C 0.1574(5) 0.1642(4) 1.0581(4) 0.050(3) Uani 1 1 d . B .
H21E H 0.1450 0.1565 1.0964 0.061 Uiso 1 1 calc R . .
H21F H 0.1826 0.1361 1.0445 0.061 Uiso 1 1 calc R . .
C214 C 0.0991(5) 0.1728(4) 1.0202(4) 0.052(3) Uani 1 1 d . . .
H21G H 0.0659 0.1476 1.0272 0.062 Uiso 1 1 calc R B .
H21H H 0.0812 0.2062 1.0266 0.062 Uiso 1 1 calc R . .
O215 O 0.1195(3) 0.1685(2) 0.9621(2) 0.0362(14) Uani 1 1 d . B .
O300 O 0.0345(3) 0.2381(2) 0.5631(2) 0.0351(14) Uani 1 1 d . . .
C301 C 0.0296(4) 0.2771(3) 0.5210(4) 0.040(2) Uani 1 1 d . . .
H30A H 0.0640 0.2735 0.4946 0.048 Uiso 1 1 calc R . .
H30B H 0.0337 0.3102 0.5388 0.048 Uiso 1 1 calc R . .
C302 C -0.0348(4) 0.2721(4) 0.4906(4) 0.041(2) Uani 1 1 d . . .
H30C H -0.0689 0.2783 0.5167 0.050 Uiso 1 1 calc R . .
H30D H -0.0391 0.2971 0.4603 0.050 Uiso 1 1 calc R . .
O303 O -0.0422(3) 0.2240(2) 0.4677(3) 0.0462(16) Uani 1 1 d . . .
C304 C -0.1032(5) 0.2173(4) 0.4366(4) 0.049(3) Uani 1 1 d . . .
H30E H -0.1031 0.2359 0.4010 0.059 Uiso 1 1 calc R . .
H30F H -0.1380 0.2307 0.4585 0.059 Uiso 1 1 calc R . .
C305 C -0.1148(5) 0.1624(4) 0.4248(4) 0.051(3) Uani 1 1 d . . .
H30G H -0.1100 0.1433 0.4600 0.062 Uiso 1 1 calc R . .
H30H H -0.1589 0.1576 0.4087 0.062 Uiso 1 1 calc R . .
O306 O -0.0696(4) 0.1444(3) 0.3861(3) 0.0586(19) Uani 1 1 d . . .
C307 C -0.0758(6) 0.0907(4) 0.3788(5) 0.062(3) Uani 1 1 d . . .
H30I H -0.1191 0.0825 0.3628 0.074 Uiso 1 1 calc R . .
H30J H -0.0696 0.0738 0.4153 0.074 Uiso 1 1 calc R . .
C308 C -0.0264(5) 0.0732(4) 0.3403(5) 0.062(3) Uani 1 1 d . . .
H30K H -0.0376 0.0396 0.3260 0.075 Uiso 1 1 calc R . .
H30L H -0.0247 0.0961 0.3081 0.075 Uiso 1 1 calc R . .
O309 O 0.0351(3) 0.0720(3) 0.3710(3) 0.0530(17) Uani 1 1 d . . .
C310 C 0.0896(5) 0.0735(4) 0.3375(4) 0.053(3) Uani 1 1 d . . .
H31A H 0.0820 0.0971 0.3062 0.063 Uiso 1 1 calc R . .
H31B H 0.0977 0.0402 0.3218 0.063 Uiso 1 1 calc R . .
C311 C 0.1463(5) 0.0901(4) 0.3746(4) 0.048(3) Uani 1 1 d . . .
H31C H 0.1503 0.0688 0.4083 0.058 Uiso 1 1 calc R . .
H31D H 0.1860 0.0869 0.3544 0.058 Uiso 1 1 calc R . .
O312 O 0.1368(3) 0.1422(2) 0.3908(2) 0.0416(15) Uani 1 1 d . . .
C313 C 0.1394(5) 0.1512(3) 0.4511(3) 0.040(2) Uani 1 1 d . . .
H31E H 0.1431 0.1874 0.4581 0.048 Uiso 1 1 calc R . .
H31F H 0.1780 0.1350 0.4684 0.048 Uiso 1 1 calc R . .
C314 C 0.0798(4) 0.1312(4) 0.4784(3) 0.037(2) Uani 1 1 d . . .
H31G H 0.0403 0.1449 0.4598 0.044 Uiso 1 1 calc R . .
H31H H 0.0782 0.0945 0.4765 0.044 Uiso 1 1 calc R . .
O315 O 0.0875(3) 0.1482(2) 0.5363(2) 0.0331(14) Uani 1 1 d . . .
Cl1 Cl 0.70210(11) 0.17283(9) 0.97802(9) 0.0413(6) Uani 1 1 d D . .
O1A O 0.6489(3) 0.1428(2) 0.9944(3) 0.0591(19) Uani 1 1 d D . .
O1B O 0.6788(3) 0.2089(3) 0.9364(3) 0.067(2) Uani 1 1 d D . .
O1C O 0.7323(4) 0.1979(3) 1.0251(3) 0.066(2) Uani 1 1 d D . .
O1D O 0.7488(3) 0.1407(2) 0.9527(3) 0.0522(17) Uani 1 1 d D . .
Cl2A Cl 0.0214(4) 0.0810(3) 0.1515(3) 0.051(3) Uiso 0.50 1 d PDU C 1
O2A O -0.0156(11) 0.0762(8) 0.2002(7) 0.116(8) Uiso 0.50 1 d PDU C 1
O2B O 0.0876(6) 0.0734(5) 0.1644(7) 0.065(4) Uiso 0.50 1 d PDU C 1
O2C O 0.0123(7) 0.1309(5) 0.1290(6) 0.037(4) Uiso 0.50 1 d PDU C 1
O2D O 0.0000(8) 0.0461(6) 0.1076(6) 0.059(5) Uiso 0.50 1 d PDU C 1
Cl2B Cl 0.0093(3) 0.0774(2) 0.1551(3) 0.029(2) Uiso 0.50 1 d PDU D 2
O2E O -0.0497(7) 0.0783(6) 0.1846(6) 0.063(4) Uiso 0.50 1 d PDU D 2
O2F O 0.0630(6) 0.0789(5) 0.1959(6) 0.063(4) Uiso 0.50 1 d PDU D 2
O2G O 0.0100(12) 0.1191(7) 0.1171(8) 0.104(10) Uiso 0.50 1 d PDU D 2
O2H O 0.0118(8) 0.0320(5) 0.1233(7) 0.067(5) Uiso 0.50 1 d PDU D 2
Cl3 Cl 0.16609(13) 0.99819(10) 0.53112(10) 0.0501(6) Uani 1 1 d . . .
O3A O 0.1121(4) 0.9866(3) 0.4927(3) 0.079(2) Uani 1 1 d . . .
O3B O 0.2036(4) 1.0388(3) 0.5064(3) 0.065(2) Uani 1 1 d . . .
O3C O 0.2068(4) 0.9551(3) 0.5401(3) 0.073(2) Uani 1 1 d . . .
O3D O 0.1428(3) 1.0154(3) 0.5842(3) 0.0582(19) Uani 1 1 d . . .
Cl4A Cl -0.0030(2) 0.38089(15) 0.67391(18) 0.0526(12) Uani 0.75 1 d PD E 1
O4A O 0.0651(4) 0.3839(4) 0.6606(6) 0.090(4) Uani 0.75 1 d PD E 1
O4B O -0.0273(5) 0.4278(3) 0.6530(4) 0.095(3) Uani 0.75 1 d PD E 1
O4C O 0.0008(6) 0.3767(4) 0.7326(3) 0.121(4) Uani 0.75 1 d PD E 1
O4D O -0.0280(3) 0.3390(3) 0.6449(3) 0.064(2) Uani 0.75 1 d PD E 1
Cl4B Cl -0.0345(6) 0.3844(5) 0.6813(5) 0.071(6) Uani 0.25 1 d PD F 2
O4E O -0.1024(8) 0.3891(9) 0.6918(11) 0.068(9) Uani 0.25 1 d PD F 2
O4F O -0.0273(5) 0.4278(3) 0.6530(4) 0.095(3) Uani 0.25 1 d PD F 2
O4G O 0.0008(6) 0.3767(4) 0.7326(3) 0.121(4) Uani 0.25 1 d PD F 2
O4H O -0.0280(3) 0.3390(3) 0.6449(3) 0.064(2) Uani 0.25 1 d PD F 2
Cl5 Cl 0.45248(15) 0.20640(14) 0.53942(12) 0.0754(9) Uani 1 1 d . . .
O5A O 0.5126(6) 0.2045(4) 0.5643(7) 0.171(7) Uani 1 1 d . . .
O5B O 0.4053(5) 0.1772(5) 0.5649(5) 0.137(4) Uani 1 1 d . . .
O5C O 0.4599(8) 0.1820(5) 0.4850(5) 0.157(6) Uani 1 1 d . . .
O5D O 0.4371(5) 0.2582(4) 0.5264(4) 0.106(3) Uani 1 1 d . . .
N400 N 0.2269(10) 0.3025(7) 0.9598(8) 0.163(7) Uiso 1 1 d . . .
C401 C 0.1953(9) 0.3235(7) 0.9912(8) 0.110(5) Uiso 1 1 d . . .
C402 C 0.1547(11) 0.3482(8) 1.0326(9) 0.161(8) Uiso 1 1 d . . .
H40A H 0.1138 0.3307 1.0336 0.241 Uiso 1 1 calc R . .
H40B H 0.1470 0.3829 1.0215 0.241 Uiso 1 1 calc R . .
H40C H 0.1768 0.3473 1.0696 0.241 Uiso 1 1 calc R . .
N403 N 0.2288(5) 0.9108(4) 0.8894(4) 0.068(3) Uiso 1 1 d . . .
C404 C 0.1889(5) 0.8966(4) 0.9180(4) 0.053(3) Uiso 1 1 d . . .
C405 C 0.1371(5) 0.8791(4) 0.9531(4) 0.059(3) Uiso 1 1 d . . .
H40D H 0.1348 0.9008 0.9857 0.088 Uiso 1 1 calc R . .
H40E H 0.1461 0.8450 0.9654 0.088 Uiso 1 1 calc R . .
H40F H 0.0961 0.8800 0.9312 0.088 Uiso 1 1 calc R . .
N406 N 0.4907(6) 0.0739(4) 0.9469(5) 0.092(3) Uiso 1 1 d . . .
C407 C 0.5237(6) 0.0656(5) 0.9873(6) 0.075(3) Uiso 1 1 d . . .
C408 C 0.5636(6) 0.0530(5) 1.0385(5) 0.076(3) Uiso 1 1 d . . .
H40G H 0.5369 0.0532 1.0708 0.114 Uiso 1 1 calc R . .
H40H H 0.5979 0.0776 1.0441 0.114 Uiso 1 1 calc R . .
H40I H 0.5823 0.0199 1.0345 0.114 Uiso 1 1 calc R . .
N409 N 0.4037(10) -0.0261(8) 0.4751(9) 0.182(8) Uiso 1 1 d . . .
C410 C 0.3890(10) 0.0084(9) 0.5038(9) 0.139(7) Uiso 1 1 d . . .
C411 C 0.3637(10) 0.0496(7) 0.5414(8) 0.138(7) Uiso 1 1 d . . .
H41A H 0.3170 0.0510 0.5367 0.206 Uiso 1 1 calc R . .
H41B H 0.3817 0.0817 0.5310 0.206 Uiso 1 1 calc R . .
H41C H 0.3764 0.0423 0.5805 0.206 Uiso 1 1 calc R . .
C412 C 0.0925(10) 0.3719(8) 0.8649(9) 0.154(8) Uiso 1 1 d . . .
H41D H 0.0701 0.3626 0.8295 0.231 Uiso 1 1 calc R . .
H41E H 0.0629 0.3895 0.8882 0.231 Uiso 1 1 calc R . .
H41F H 0.1082 0.3419 0.8843 0.231 Uiso 1 1 calc R . .
C413 C 0.1522(9) 0.4077(7) 0.8529(8) 0.129(6) Uiso 1 1 d . . .
H41G H 0.1361 0.4395 0.8369 0.155 Uiso 1 1 calc R . .
H41H H 0.1766 0.4151 0.8884 0.155 Uiso 1 1 calc R . .
O414 O 0.1953(5) 0.3836(4) 0.8134(5) 0.112(3) Uiso 1 1 d . . .
C415 C 0.2462(8) 0.4163(6) 0.7985(7) 0.103(5) Uiso 1 1 d . . .
H41I H 0.2706 0.4278 0.8326 0.123 Uiso 1 1 calc R . .
H41J H 0.2281 0.4458 0.7786 0.123 Uiso 1 1 calc R . .
C416 C 0.2883(9) 0.3898(7) 0.7629(7) 0.127(6) Uiso 1 1 d . . .
H41K H 0.2877 0.3543 0.7719 0.190 Uiso 1 1 calc R . .
H41L H 0.3320 0.4026 0.7689 0.190 Uiso 1 1 calc R . .
H41M H 0.2737 0.3946 0.7237 0.190 Uiso 1 1 calc R . .
C417 C 0.7601(7) 0.9242(5) 0.7890(6) 0.093(4) Uiso 1 1 d . . .
H41N H 0.7960 0.9223 0.7646 0.140 Uiso 1 1 calc R . .
H41O H 0.7733 0.9110 0.8259 0.140 Uiso 1 1 calc R . .
H41P H 0.7467 0.9589 0.7925 0.140 Uiso 1 1 calc R . .
C418 C 0.7057(9) 0.8942(7) 0.7646(8) 0.125(6) Uiso 1 1 d . . .
H41Q H 0.6678 0.8988 0.7870 0.149 Uiso 1 1 calc R . .
H41R H 0.7172 0.8585 0.7654 0.149 Uiso 1 1 calc R . .
O419 O 0.6899(5) 0.9103(4) 0.7054(5) 0.115(3) Uiso 1 1 d . . .
C420 C 0.6274(9) 0.8847(7) 0.6730(8) 0.130(6) Uiso 1 1 d . . .
H42A H 0.6301 0.8480 0.6760 0.156 Uiso 1 1 calc R . .
H42B H 0.5878 0.8958 0.6899 0.156 Uiso 1 1 calc R . .
C421 C 0.6263(9) 0.8994(7) 0.6160(7) 0.121(6) Uiso 1 1 d . . .
H42C H 0.6088 0.9330 0.6121 0.182 Uiso 1 1 calc R . .
H42D H 0.5994 0.8763 0.5934 0.182 Uiso 1 1 calc R . .
H42E H 0.6699 0.8988 0.6032 0.182 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N41 Cu1 N121 130.2(3) . . ?
N41 Cu1 N51 81.8(3) . . ?
N121 Cu1 N51 116.7(3) . . ?
N41 Cu1 N131 120.6(3) . . ?
N121 Cu1 N131 82.9(3) . . ?
N51 Cu1 N131 131.3(3) . . ?
N101 Zn1 N21 175.9(3) . . ?
N101 Zn1 N11 102.4(3) . . ?
N21 Zn1 N11 75.3(3) . . ?
N101 Zn1 N91 76.1(3) . . ?
N21 Zn1 N91 107.3(3) . . ?
N11 Zn1 N91 93.8(3) . . ?
N101 Zn1 N31 106.2(3) . . ?
N21 Zn1 N31 76.3(3) . . ?
N11 Zn1 N31 151.3(3) . . ?
N91 Zn1 N31 90.9(3) . . ?
N101 Zn1 N111 75.0(3) . . ?
N21 Zn1 N111 101.5(3) . . ?
N11 Zn1 N111 89.8(2) . . ?
N91 Zn1 N111 150.9(3) . . ?
N31 Zn1 N111 99.7(2) . . ?
N151 Zn2 N71 178.6(3) . . ?
N151 Zn2 N81 104.6(3) . . ?
N71 Zn2 N81 75.8(3) . . ?
N151 Zn2 N161 75.3(3) . . ?
N71 Zn2 N161 106.0(3) . . ?
N81 Zn2 N161 93.0(3) . . ?
N151 Zn2 N61 103.8(3) . . ?
N71 Zn2 N61 75.9(3) . . ?
N81 Zn2 N61 151.5(3) . . ?
N161 Zn2 N61 91.8(3) . . ?
N151 Zn2 N141 75.9(3) . . ?
N71 Zn2 N141 102.8(3) . . ?
N81 Zn2 N141 92.4(2) . . ?
N161 Zn2 N141 151.2(3) . . ?
N61 Zn2 N141 96.8(2) . . ?
C16 N11 C12 119.7(8) . . ?
C16 N11 Zn1 124.9(6) . . ?
C12 N11 Zn1 115.4(6) . . ?
N11 C12 C13 120.9(9) . . ?
N11 C12 C22 114.4(7) . . ?
C13 C12 C22 124.7(9) . . ?
C12 C13 C14 120.0(10) . . ?
C13 C14 C15 118.7(9) . . ?
C14 C15 C16 119.3(9) . . ?
N11 C16 C15 121.4(9) . . ?
C22 N21 C26 122.0(8) . . ?
C22 N21 Zn1 118.9(6) . . ?
C26 N21 Zn1 118.7(6) . . ?
N21 C22 C23 120.3(8) . . ?
N21 C22 C12 115.6(8) . . ?
C23 C22 C12 124.0(9) . . ?
C24 C23 C22 117.7(10) . . ?
C23 C24 C25 122.1(10) . . ?
C26 C25 C24 116.2(9) . . ?
N21 C26 C25 121.6(8) . . ?
N21 C26 C32 112.4(7) . . ?
C25 C26 C32 125.9(8) . . ?
C32 N31 C35 111.4(7) . . ?
C32 N31 Zn1 111.3(6) . . ?
C35 N31 Zn1 137.3(6) . . ?
N31 C32 C26 121.0(7) . . ?
N31 C32 S33 114.0(7) . . ?
C26 C32 S33 125.0(6) . . ?
C34 S33 C32 89.6(4) . . ?
C35 C34 S33 110.6(6) . . ?
C34 C35 N31 114.4(8) . . ?
C34 C35 C36 125.8(8) . . ?
N31 C35 C36 119.8(7) . . ?
O37 C36 C35 112.3(7) . . ?
C47 O37 C36 111.3(6) . . ?
C46 N41 C42 119.6(7) . . ?
C46 N41 Cu1 124.5(5) . . ?
C42 N41 Cu1 112.1(5) . . ?
N41 C42 C43 120.4(8) . . ?
N41 C42 C52 113.3(7) . . ?
C43 C42 C52 126.0(8) . . ?
O200 C43 C42 116.7(8) . . ?
O200 C43 C44 123.9(8) . . ?
C42 C43 C44 119.4(8) . . ?
C45 C44 C43 118.5(9) . . ?
C44 C45 C46 120.8(9) . . ?
N41 C46 C45 120.9(8) . . ?
N41 C46 C47 116.2(8) . . ?
C45 C46 C47 122.9(9) . . ?
O37 C47 C46 108.8(7) . . ?
C52 N51 C56 119.8(7) . . ?
C52 N51 Cu1 112.0(5) . . ?
C56 N51 Cu1 124.6(5) . . ?
N51 C52 C53 121.0(8) . . ?
N51 C52 C42 113.8(7) . . ?
C53 C52 C42 125.2(7) . . ?
O215 C53 C54 124.8(8) . . ?
O215 C53 C52 117.6(8) . . ?
C54 C53 C52 117.5(8) . . ?
C55 C54 C53 121.0(9) . . ?
C54 C55 C56 119.4(9) . . ?
N51 C56 C55 120.8(8) . . ?
N51 C56 C57 116.1(8) . . ?
C55 C56 C57 123.1(9) . . ?
O67 C57 C56 107.8(7) . . ?
C62 N61 C65 110.9(8) . . ?
C62 N61 Zn2 112.1(6) . . ?
C65 N61 Zn2 136.9(6) . . ?
N61 C62 C76 120.9(8) . . ?
N61 C62 S63 114.6(7) . . ?
C76 C62 S63 124.5(7) . . ?
C64 S63 C62 89.7(5) . . ?
C65 C64 S63 110.3(8) . . ?
C64 C65 N61 114.5(9) . . ?
C64 C65 C66 125.2(9) . . ?
N61 C65 C66 120.3(8) . . ?
O67 C66 C65 112.5(7) . . ?
C57 O67 C66 110.1(7) . . ?
C72 N71 C76 121.1(8) . . ?
C72 N71 Zn2 119.7(6) . . ?
C76 N71 Zn2 119.0(6) . . ?
N71 C72 C73 120.4(9) . . ?
N71 C72 C82 114.6(8) . . ?
C73 C72 C82 125.0(9) . . ?
C74 C73 C72 117.9(10) . . ?
C75 C74 C73 120.5(10) . . ?
C76 C75 C74 119.8(10) . . ?
C75 C76 N71 120.2(10) . . ?
C75 C76 C62 127.9(10) . . ?
N71 C76 C62 111.9(8) . . ?
C86 N81 C82 118.7(8) . . ?
C86 N81 Zn2 125.7(6) . . ?
C82 N81 Zn2 115.6(6) . . ?
N81 C82 C83 121.8(9) . . ?
N81 C82 C72 114.2(8) . . ?
C83 C82 C72 124.0(9) . . ?
C84 C83 C82 118.7(9) . . ?
C83 C84 C85 120.1(9) . . ?
C84 C85 C86 118.3(9) . . ?
N81 C86 C85 122.4(9) . . ?
C96 N91 C92 119.6(9) . . ?
C96 N91 Zn1 126.2(7) . . ?
C92 N91 Zn1 114.2(6) . . ?
N91 C92 C93 120.9(10) . . ?
N91 C92 C102 115.8(8) . . ?
C93 C92 C102 123.3(10) . . ?
C94 C93 C92 117.8(12) . . ?
C93 C94 C95 121.6(11) . . ?
C94 C95 C96 117.6(11) . . ?
N91 C96 C95 122.5(11) . . ?
C106 N101 C102 120.1(8) . . ?
C106 N101 Zn1 120.4(6) . . ?
C102 N101 Zn1 119.0(6) . . ?
N101 C102 C103 120.6(9) . . ?
N101 C102 C92 114.3(9) . . ?
C103 C102 C92 125.0(10) . . ?
C104 C103 C102 119.2(10) . . ?
C103 C104 C105 120.6(10) . . ?
C106 C105 C104 117.7(10) . . ?
N101 C106 C105 121.8(9) . . ?
N101 C106 C112 112.8(8) . . ?
C105 C106 C112 125.4(9) . . ?
C112 N111 C115 110.3(7) . . ?
C112 N111 Zn1 111.3(6) . . ?
C115 N111 Zn1 138.0(6) . . ?
N111 C112 C106 120.1(8) . . ?
N111 C112 S113 115.0(7) . . ?
C106 C112 S113 124.9(7) . . ?
C114 S113 C112 89.6(4) . . ?
C115 C114 S113 111.0(7) . . ?
C114 C115 N111 114.1(8) . . ?
C114 C115 C116 125.2(9) . . ?
N111 C115 C116 120.6(8) . . ?
O117 C116 C115 110.7(7) . . ?
C127 O117 C116 112.3(6) . . ?
C126 N121 C122 118.5(7) . . ?
C126 N121 Cu1 127.2(6) . . ?
C122 N121 Cu1 110.2(5) . . ?
N121 C122 C123 120.8(8) . . ?
N121 C122 C132 114.4(7) . . ?
C123 C122 C132 124.7(7) . . ?
O300 C123 C124 126.0(8) . . ?
O300 C123 C122 114.0(7) . . ?
C124 C123 C122 119.7(8) . . ?
C123 C124 C125 118.0(8) . . ?
C126 C125 C124 119.9(9) . . ?
N121 C126 C125 122.2(8) . . ?
N121 C126 C127 116.5(8) . . ?
C125 C126 C127 121.3(9) . . ?
O117 C127 C126 109.3(7) . . ?
C136 N131 C132 119.8(7) . . ?
C136 N131 Cu1 126.4(5) . . ?
C132 N131 Cu1 110.2(5) . . ?
N131 C132 C133 121.1(8) . . ?
N131 C132 C122 114.2(7) . . ?
C133 C132 C122 124.7(7) . . ?
O315 C133 C134 126.5(7) . . ?
O315 C133 C132 115.9(7) . . ?
C134 C133 C132 117.5(8) . . ?
C135 C134 C133 120.6(8) . . ?
C136 C135 C134 119.5(8) . . ?
N131 C136 C135 120.9(8) . . ?
N131 C136 C137 115.8(7) . . ?
C135 C136 C137 123.3(8) . . ?
O147 C137 C136 108.9(6) . . ?
C142 N141 C145 111.1(7) . . ?
C142 N141 Zn2 111.3(5) . . ?
C145 N141 Zn2 137.5(6) . . ?
N141 C142 C156 120.0(8) . . ?
N141 C142 S143 114.9(7) . . ?
C156 C142 S143 125.1(7) . . ?
C142 S143 C144 89.5(4) . . ?
C145 C144 S143 110.6(7) . . ?
C144 C145 N141 113.9(8) . . ?
C144 C145 C146 125.4(8) . . ?
N141 C145 C146 120.7(7) . . ?
O147 C146 C145 111.4(7) . . ?
C137 O147 C146 111.6(6) . . ?
C156 N151 C152 120.3(8) . . ?
C156 N151 Zn2 119.8(6) . . ?
C152 N151 Zn2 119.8(6) . . ?
N151 C152 C153 120.2(8) . . ?
N151 C152 C162 115.0(8) . . ?
C153 C152 C162 124.7(8) . . ?
C154 C153 C152 118.8(9) . . ?
C153 C154 C155 121.3(9) . . ?
C154 C155 C156 116.9(9) . . ?
N151 C156 C155 122.5(9) . . ?
N151 C156 C142 112.9(8) . . ?
C155 C156 C142 124.5(8) . . ?
C166 N161 C162 118.4(8) . . ?
C166 N161 Zn2 126.9(7) . . ?
C162 N161 Zn2 114.6(6) . . ?
N161 C162 C163 120.7(9) . . ?
N161 C162 C152 114.9(8) . . ?
C163 C162 C152 124.4(9) . . ?
C164 C163 C162 119.6(10) . . ?
C163 C164 C165 120.3(9) . . ?
C166 C165 C164 117.2(9) . . ?
N161 C166 C165 123.7(10) . . ?
C43 O200 C201 119.4(7) . . ?
O200 C201 C202 111.5(9) . . ?
O20A C202 O20B 44.2(9) . . ?
O20A C202 C201 116.5(13) . . ?
O20B C202 C201 115.0(11) . . ?
C202 O20A C204 108.6(14) . . ?
C202 O20B C204 114.1(13) . . ?
O20B C204 C205 121.7(12) . . ?
O20B C204 O20A 35.6(7) . . ?
C205 C204 O20A 92.9(11) . . ?
O206 C205 C204 113.8(10) . . ?
C207 O206 C205 113.1(8) . . ?
O206 C207 C208 110.2(9) . . ?
O209 C208 C207 107.9(10) . . ?
C210 O209 C208 113.6(9) . . ?
O209 C210 C211 114.5(10) . . ?
O212 C211 C210 113.9(9) . . ?
C213 O212 C211 113.7(8) . . ?
O212 C213 C214 106.9(8) . . ?
O215 C214 C213 106.9(8) . . ?
C53 O215 C214 116.8(7) . . ?
C123 O300 C301 118.9(7) . . ?
O300 C301 C302 107.4(7) . . ?
O303 C302 C301 110.4(7) . . ?
C302 O303 C304 112.7(7) . . ?
O303 C304 C305 110.0(8) . . ?
O306 C305 C304 110.0(8) . . ?
C305 O306 C307 110.6(8) . . ?
O306 C307 C308 108.9(9) . . ?
O309 C308 C307 108.6(8) . . ?
C310 O309 C308 115.2(8) . . ?
O309 C310 C311 107.5(8) . . ?
O312 C311 C310 108.9(8) . . ?
C313 O312 C311 114.8(6) . . ?
O312 C313 C314 112.2(7) . . ?
O315 C314 C313 104.4(7) . . ?
C133 O315 C314 119.2(6) . . ?
O1C Cl1 O1A 111.1(5) . . ?
O1C Cl1 O1B 110.1(5) . . ?
O1A Cl1 O1B 108.9(4) . . ?
O1C Cl1 O1D 109.3(4) . . ?
O1A Cl1 O1D 109.1(4) . . ?
O1B Cl1 O1D 108.3(4) . . ?
O2B Cl2A O2A 111.9(12) . . ?
O2B Cl2A O2C 108.7(9) . . ?
O2A Cl2A O2C 108.6(11) . . ?
O2B Cl2A O2D 108.7(10) . . ?
O2A Cl2A O2D 111.7(12) . . ?
O2C Cl2A O2D 107.2(10) . . ?
O2H Cl2B O2F 109.3(10) . . ?
O2H Cl2B O2G 108.7(12) . . ?
O2F Cl2B O2G 111.7(11) . . ?
O2H Cl2B O2E 109.1(10) . . ?
O2F Cl2B O2E 108.6(9) . . ?
O2G Cl2B O2E 109.4(11) . . ?
O3C Cl3 O3A 110.7(5) . . ?
O3C Cl3 O3D 110.2(5) . . ?
O3A Cl3 O3D 109.5(5) . . ?
O3C Cl3 O3B 109.1(5) . . ?
O3A Cl3 O3B 108.3(5) . . ?
O3D Cl3 O3B 108.9(4) . . ?
O4D Cl4A O4C 115.3(6) . . ?
O4D Cl4A O4B 114.5(6) . . ?
O4C Cl4A O4B 114.7(6) . . ?
O4D Cl4A O4A 105.9(6) . . ?
O4C Cl4A O4A 102.6(8) . . ?
O4B Cl4A O4A 101.7(7) . . ?
O5A Cl5 O5B 115.9(8) . . ?
O5A Cl5 O5D 108.5(7) . . ?
O5B Cl5 O5D 117.8(7) . . ?
O5A Cl5 O5C 103.3(10) . . ?
O5B Cl5 O5C 104.1(8) . . ?
O5D Cl5 O5C 105.5(7) . . ?
N400 C401 C402 178(2) . . ?
N403 C404 C405 178.4(12) . . ?
N406 C407 C408 177.3(15) . . ?
N409 C410 C411 174(2) . . ?
O414 C413 C412 110.9(15) . . ?
C415 O414 C413 112.1(12) . . ?
O414 C415 C416 109.2(14) . . ?
C417 C418 O419 109.8(14) . . ?
C418 O419 C420 117.1(13) . . ?
C421 C420 O419 108.0(15) . . ?
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 N41 2.020(7) . ?
Cu1 N121 2.027(7) . ?
Cu1 N51 2.030(7) . ?
Cu1 N131 2.043(6) . ?
Zn1 N101 2.066(7) . ?
Zn1 N21 2.086(7) . ?
Zn1 N11 2.179(7) . ?
Zn1 N91 2.183(8) . ?
Zn1 N31 2.199(7) . ?
Zn1 N111 2.255(7) . ?
Zn2 N151 2.073(7) . ?
Zn2 N71 2.081(7) . ?
Zn2 N81 2.174(7) . ?
Zn2 N161 2.201(7) . ?
Zn2 N61 2.217(7) . ?
Zn2 N141 2.228(7) . ?
N11 C16 1.328(11) . ?
N11 C12 1.354(12) . ?
C12 C13 1.372(12) . ?
C12 C22 1.471(12) . ?
C13 C14 1.374(13) . ?
C14 C15 1.377(13) . ?
C15 C16 1.389(12) . ?
N21 C22 1.329(11) . ?
N21 C26 1.332(11) . ?
C22 C23 1.392(13) . ?
C23 C24 1.369(14) . ?
C24 C25 1.400(14) . ?
C25 C26 1.382(13) . ?
C26 C32 1.465(12) . ?
N31 C32 1.305(11) . ?
N31 C35 1.369(11) . ?
C32 S33 1.723(8) . ?
S33 C34 1.694(9) . ?
C34 C35 1.365(12) . ?
C35 C36 1.509(12) . ?
C36 O37 1.430(10) . ?
O37 C47 1.405(10) . ?
N41 C46 1.348(11) . ?
N41 C42 1.371(10) . ?
C42 C43 1.377(12) . ?
C42 C52 1.481(12) . ?
C43 O200 1.364(10) . ?
C43 C44 1.396(13) . ?
C44 C45 1.368(13) . ?
C45 C46 1.368(13) . ?
C46 C47 1.518(12) . ?
N51 C52 1.348(10) . ?
N51 C56 1.358(11) . ?
C52 C53 1.413(12) . ?
C53 O215 1.355(10) . ?
C53 C54 1.377(13) . ?
C54 C55 1.363(13) . ?
C55 C56 1.383(13) . ?
C56 C57 1.496(12) . ?
C57 O67 1.402(11) . ?
N61 C62 1.299(11) . ?
N61 C65 1.393(12) . ?
C62 C76 1.465(14) . ?
C62 S63 1.722(10) . ?
S63 C64 1.709(11) . ?
C64 C65 1.360(13) . ?
C65 C66 1.495(13) . ?
C66 O67 1.421(10) . ?
N71 C72 1.327(12) . ?
N71 C76 1.368(11) . ?
C72 C73 1.399(13) . ?
C72 C82 1.503(13) . ?
C73 C74 1.381(15) . ?
C74 C75 1.370(16) . ?
C75 C76 1.349(13) . ?
N81 C86 1.332(11) . ?
N81 C82 1.357(11) . ?
C82 C83 1.375(13) . ?
C83 C84 1.371(14) . ?
C84 C85 1.376(14) . ?
C85 C86 1.381(13) . ?
N91 C96 1.329(12) . ?
N91 C92 1.350(13) . ?
C92 C93 1.428(14) . ?
C92 C102 1.476(14) . ?
C93 C94 1.367(17) . ?
C94 C95 1.371(17) . ?
C95 C96 1.408(15) . ?
N101 C106 1.345(11) . ?
N101 C102 1.347(12) . ?
C102 C103 1.394(14) . ?
C103 C104 1.359(15) . ?
C104 C105 1.397(15) . ?
C105 C106 1.381(13) . ?
C106 C112 1.450(13) . ?
N111 C112 1.310(11) . ?
N111 C115 1.390(11) . ?
C112 S113 1.714(9) . ?
S113 C114 1.697(10) . ?
C114 C115 1.363(12) . ?
C115 C116 1.506(12) . ?
C116 O117 1.450(10) . ?
O117 C127 1.386(10) . ?
N121 C126 1.338(12) . ?
N121 C122 1.367(10) . ?
C122 C123 1.397(11) . ?
C122 C132 1.475(11) . ?
C123 O300 1.357(9) . ?
C123 C124 1.374(12) . ?
C124 C125 1.393(13) . ?
C125 C126 1.374(13) . ?
C126 C127 1.505(12) . ?
N131 C136 1.345(11) . ?
N131 C132 1.361(10) . ?
C132 C133 1.401(11) . ?
C133 O315 1.350(10) . ?
C133 C134 1.378(12) . ?
C134 C135 1.378(12) . ?
C135 C136 1.376(12) . ?
C136 C137 1.490(12) . ?
C137 O147 1.424(10) . ?
N141 C142 1.308(11) . ?
N141 C145 1.390(11) . ?
C142 C156 1.475(12) . ?
C142 S143 1.706(9) . ?
S143 C144 1.717(10) . ?
C144 C145 1.359(12) . ?
C145 C146 1.485(12) . ?
C146 O147 1.445(10) . ?
N151 C156 1.327(11) . ?
N151 C152 1.334(11) . ?
C152 C153 1.403(13) . ?
C152 C162 1.478(12) . ?
C153 C154 1.362(13) . ?
C154 C155 1.369(14) . ?
C155 C156 1.393(12) . ?
N161 C166 1.348(11) . ?
N161 C162 1.355(11) . ?
C162 C163 1.381(13) . ?
C163 C164 1.366(14) . ?
C164 C165 1.387(15) . ?
C165 C166 1.363(13) . ?
O200 C201 1.438(11) . ?
C201 C202 1.505(16) . ?
C202 O20A 1.155(19) . ?
C202 O20B 1.339(16) . ?
O20A C204 1.64(2) . ?
O20B C204 1.384(16) . ?
C204 C205 1.503(17) . ?
C205 O206 1.441(13) . ?
O206 C207 1.419(12) . ?
C207 C208 1.477(15) . ?
C208 O209 1.462(13) . ?
O209 C210 1.363(12) . ?
C210 C211 1.460(15) . ?
C211 O212 1.438(12) . ?
O212 C213 1.396(12) . ?
C213 C214 1.469(13) . ?
C214 O215 1.456(10) . ?
O300 C301 1.429(10) . ?
C301 C302 1.473(12) . ?
C302 O303 1.382(11) . ?
O303 C304 1.423(11) . ?
C304 C305 1.490(14) . ?
C305 O306 1.416(12) . ?
O306 C307 1.432(12) . ?
C307 C308 1.469(15) . ?
C308 O309 1.420(12) . ?
O309 C310 1.404(11) . ?
C310 C311 1.480(14) . ?
C311 O312 1.443(11) . ?
O312 C313 1.433(10) . ?
C313 C314 1.506(12) . ?
C314 O315 1.433(9) . ?
Cl1 O1C 1.404(6) . ?
Cl1 O1A 1.419(6) . ?
Cl1 O1B 1.427(6) . ?
Cl1 O1D 1.434(6) . ?
Cl2A O2B 1.389(11) . ?
Cl2A O2A 1.415(13) . ?
Cl2A O2C 1.425(11) . ?
Cl2A O2D 1.435(11) . ?
Cl2B O2H 1.413(11) . ?
Cl2B O2F 1.419(11) . ?
Cl2B O2G 1.416(12) . ?
Cl2B O2E 1.427(11) . ?
Cl3 O3C 1.418(8) . ?
Cl3 O3A 1.423(7) . ?
Cl3 O3D 1.434(7) . ?
Cl3 O3B 1.458(7) . ?
Cl4A O4D 1.382(8) . ?
Cl4A O4C 1.382(9) . ?
Cl4A O4B 1.412(8) . ?
Cl4A O4A 1.451(10) . ?
Cl4B O4E 1.435(14) . ?
Cl5 O5A 1.336(10) . ?
Cl5 O5B 1.398(10) . ?
Cl5 O5D 1.432(10) . ?
Cl5 O5C 1.448(10) . ?
N400 C401 1.15(2) . ?
C401 C402 1.47(2) . ?
N403 C404 1.151(12) . ?
C404 C405 1.457(14) . ?
N406 C407 1.155(15) . ?
C407 C408 1.457(17) . ?
N409 C410 1.18(2) . ?
C410 C411 1.51(3) . ?
C412 C413 1.58(2) . ?
C413 O414 1.462(19) . ?
O414 C415 1.414(17) . ?
C415 C416 1.42(2) . ?
C417 C418 1.46(2) . ?
C418 O419 1.474(18) . ?
O419 C420 1.60(2) . ?
C420 C421 1.39(2) . ?
