#------------------------------------------------------------------------------
#$Date: 2017-07-12 10:07:33 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/00/1540032.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_1540032
loop_
_publ_author_name
'Heras Ojea, María José'
'Wilson, Claire'
'Coles, Simon J.'
'Tuna, Floriana'
'Murrie, Mark'
_publ_section_title
;
 Directed synthesis of {CuZn} and {CuZn} heterometallic complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19275
_journal_page_last               19281
_journal_paper_doi               10.1039/c5dt03344f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C13 H27 Cl Cu N2 O8 Zn, C13 H25 Cl Cu N2 O8 Zn, 2.5(C O), 0.5(O)'
_chemical_formula_sum            'C28.5 H63 Cl2 Cu2 N4 O19 Zn2'
_chemical_formula_weight         1094.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                109.186(7)
_cell_angle_beta                 90.177(7)
_cell_angle_gamma                108.009(7)
_cell_formula_units_Z            2
_cell_length_a                   10.9593(12)
_cell_length_b                   13.8454(15)
_cell_length_c                   17.4039(19)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.20
_cell_volume                     2355.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_av_unetI/netI     0.2078
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44970
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.112
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). Program name. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.530
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         44970
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2216
_refine_ls_R_factor_gt           0.1284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1687P)²+43.4739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3062
_refine_ls_wR_factor_ref         0.3782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22628
_reflns_number_total             44970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03344f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

 Adding full bibliography for 1540032--1540033.cif.
;
_cod_original_formula_sum        'C28.50 H63 Cl2 Cu2 N4 O19 Zn2'
_cod_database_code               1540032
#BEGIN Tags that were not found in dictionaries:
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.860(8) 0.140(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O3S-C3S = O2S-C2S = O1S-C1S
 1.41 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O3S(0.5) C3S(0.5) O4S(0.5)
6.a Ternary CH refined with riding coordinates:
 N101(H101), N102(H102), N201(H201), N202(H202)
6.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H), C106(H10I,
 H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B), C111(H11C,H11D),
 C201(H20A,H20B), C202(H20C,H20D), C205(H20E,H20F), C206(H20G,H20H), C207(H20I,
 H20J), C209(H20K,H20L), C211(H21A,H21B)
6.c Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
6.d Aromatic/amide H refined with riding coordinates:
 C204(H204), C210(H210)
6.e Idealised tetrahedral OH refined as rotating group:
 O105(H105), O106(H106), O109(H109), O111(H111), O205(H205), O206(H206),
 O209(H209), O211(H211)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_attached_hydrogens
Zn1 Zn 0.5845(2) 0.93737(19) 0.41076(13) 0.0228(6) Uani 1 1 d . U . 0
Cu1 Cu 0.2515(2) 0.89043(19) 0.40482(14) 0.0218(6) Uani 1 1 d . U . 0
Cl1 Cl 0.6616(5) 0.8321(4) 0.3048(3) 0.0305(13) Uani 1 1 d . U . 0
O1 O 0.5791(12) 1.0665(10) 0.3881(8) 0.028(3) Uiso 1 1 d . U . 0
O2 O 0.7822(13) 1.1670(10) 0.4505(9) 0.035(4) Uiso 1 1 d . U . 0
O104 O 0.4054(12) 0.8510(9) 0.4096(8) 0.024(3) Uiso 1 1 d . U . 0
O105 O 0.4053(13) 0.6554(10) 0.2136(9) 0.034(4) Uiso 1 1 d . U . 0
H105 H 0.4755 0.7070 0.2274 0.051 Uiso 1 1 calc GR . . 0
O106 O 0.1349(16) 0.5332(14) 0.3664(11) 0.060(5) Uiso 1 1 d . U . 0
H106 H 0.1847 0.5405 0.4062 0.090 Uiso 1 1 calc GR . . 0
O109 O 0.3260(13) 0.9877(10) 0.3108(8) 0.029(3) Uiso 1 1 d . U . 0
H109 H 0.4032 1.0261 0.3286 0.043 Uiso 1 1 calc GR . . 0
O110 O 0.3257(12) 1.0363(9) 0.4841(8) 0.024(3) Uiso 1 1 d . U . 0
O111 O -0.0096(13) 1.1016(11) 0.4560(8) 0.033(3) Uiso 1 1 d . U . 0
H111 H -0.0840 1.0952 0.4380 0.050 Uiso 1 1 calc GR . . 0
N101 N 0.1615(15) 0.7326(12) 0.3504(10) 0.029(4) Uiso 1 1 d . U . 0
H101 H 0.1284 0.7068 0.3961 0.035 Uiso 1 1 calc R . . 0
N102 N 0.1041(14) 0.9418(11) 0.3912(10) 0.024(4) Uiso 1 1 d . U . 0
H102 H 0.0599 0.9463 0.4418 0.029 Uiso 1 1 calc R . . 0
C1 C 0.6755(19) 1.1539(15) 0.4127(12) 0.027(5) Uiso 1 1 d . U . 0
C2 C 0.659(2) 1.2487(18) 0.3963(15) 0.049(6) Uiso 1 1 d . U . 0
H2A H 0.5734 1.2277 0.3670 0.073 Uiso 1 1 calc R . . 0
H2B H 0.6685 1.3077 0.4483 0.073 Uiso 1 1 calc R . . 0
H2C H 0.7255 1.2730 0.3628 0.073 Uiso 1 1 calc R . . 0
C101 C -0.049(2) 0.7601(16) 0.3214(14) 0.039(6) Uiso 1 1 d . U . 0
H10A H -0.1327 0.7226 0.2862 0.047 Uiso 1 1 calc R . . 0
H10B H -0.0648 0.7622 0.3778 0.047 Uiso 1 1 calc R . . 0
C102 C 0.045(2) 0.6946(18) 0.2899(15) 0.046(6) Uiso 1 1 d . U . 0
H10C H -0.0012 0.6169 0.2794 0.055 Uiso 1 1 calc R . . 0
H10D H 0.0722 0.7025 0.2375 0.055 Uiso 1 1 calc R . . 0
C103 C 0.2587(19) 0.6777(15) 0.3199(12) 0.027(5) Uiso 1 1 d . U . 0
C104 C 0.3724(19) 0.7373(15) 0.3877(12) 0.028(5) Uiso 1 1 d . U . 0
H10E H 0.3493 0.7167 0.4365 0.034 Uiso 1 1 calc R . . 0
H10F H 0.4481 0.7153 0.3687 0.034 Uiso 1 1 calc R . . 0
C105 C 0.301(2) 0.6961(17) 0.2382(13) 0.034(5) Uiso 1 1 d . U . 0
H10G H 0.2271 0.6584 0.1946 0.040 Uiso 1 1 calc R . . 0
H10H H 0.3288 0.7744 0.2466 0.040 Uiso 1 1 calc R . . 0
C106 C 0.210(2) 0.5573(17) 0.3033(14) 0.040(6) Uiso 1 1 d . U . 0
H10I H 0.1554 0.5199 0.2497 0.047 Uiso 1 1 calc R . . 0
H10J H 0.2836 0.5302 0.3006 0.047 Uiso 1 1 calc R . . 0
C107 C 0.0030(18) 0.8718(14) 0.3211(11) 0.021(4) Uiso 1 1 d . U . 0
H10K H -0.0681 0.9024 0.3241 0.026 Uiso 1 1 calc R . . 0
H10L H 0.0402 0.8709 0.2692 0.026 Uiso 1 1 calc R . . 0
C108 C 0.1689(19) 1.0532(15) 0.3958(12) 0.028(5) Uiso 1 1 d . U . 0
C109 C 0.2472(18) 1.0558(15) 0.3227(12) 0.024(5) Uiso 1 1 d . U . 0
H10M H 0.1870 1.0317 0.2724 0.029 Uiso 1 1 calc R . . 0
H10N H 0.3029 1.1312 0.3323 0.029 Uiso 1 1 calc R . . 0
C110 C 0.258(2) 1.1065(17) 0.4768(13) 0.035(6) Uiso 1 1 d . U . 0
H11A H 0.3209 1.1764 0.4782 0.043 Uiso 1 1 calc R . . 0
H11B H 0.2068 1.1211 0.5233 0.043 Uiso 1 1 calc R . . 0
C111 C 0.0748(18) 1.1150(15) 0.3974(12) 0.025(5) Uiso 1 1 d . U . 0
H11C H 0.1234 1.1929 0.4107 0.030 Uiso 1 1 calc R . . 0
H11D H 0.0248 1.0878 0.3427 0.030 Uiso 1 1 calc R . . 0
Zn2 Zn 0.9104(2) 1.05478(18) -0.05945(13) 0.0212(6) Uani 1 1 d . U . 0
Cu2 Cu 0.7551(2) 0.89465(19) 0.04184(14) 0.0199(6) Uani 1 1 d . U . 0
Cl2 Cl 0.8299(5) 1.1557(4) -0.1133(3) 0.0295(13) Uani 1 1 d . U . 0
O3 O 0.9162(12) 0.9257(9) -0.1492(7) 0.021(3) Uiso 1 1 d . U . 0
O4 O 0.7160(13) 0.8320(10) -0.1368(8) 0.034(3) Uiso 1 1 d . U . 0
O204 O 0.9091(11) 0.8577(9) 0.0174(7) 0.021(3) Uiso 1 1 d . U . 0
O205 O 0.9212(13) 0.6643(11) 0.1074(9) 0.034(4) Uiso 1 1 d . U . 0
H205 H 0.9084 0.6056 0.0685 0.051 Uiso 1 1 calc GR . . 0
O206 O 0.6466(15) 0.5497(13) -0.1066(10) 0.052(4) Uiso 1 1 d . U . 0
H206 H 0.5678 0.5277 -0.1010 0.077 Uiso 1 1 calc GR . . 0
O209 O 0.8330(12) 0.9988(10) 0.1867(8) 0.028(3) Uiso 1 1 d . U . 0
H209 H 0.9085 1.0380 0.1860 0.042 Uiso 1 1 calc GR . . 0
O210 O 0.8279(12) 1.0383(9) 0.0349(8) 0.025(3) Uiso 1 1 d . U . 0
O211 O 0.4895(13) 1.1031(11) 0.0937(9) 0.034(4) Uiso 1 1 d . U . 0
H211 H 0.4473 1.0369 0.0715 0.051 Uiso 1 1 calc GR . . 0
N201 N 0.6688(14) 0.7371(11) 0.0156(10) 0.023(4) Uiso 1 1 d . U . 0
H201 H 0.6320 0.7096 -0.0431 0.028 Uiso 1 1 calc R . . 0
N202 N 0.6087(14) 0.9456(11) 0.0815(9) 0.020(4) Uiso 1 1 d . U . 0
H202 H 0.5620 0.9460 0.0322 0.024 Uiso 1 1 calc R . . 0
C3 C 0.8193(18) 0.8384(15) -0.1708(12) 0.022(4) Uiso 1 1 d . U . 0
C4 C 0.832(2) 0.7438(17) -0.2351(14) 0.041(6) Uiso 1 1 d . U . 0
H4A H 0.9174 0.7633 -0.2542 0.062 Uiso 1 1 calc R . . 0
H4B H 0.8229 0.6854 -0.2132 0.062 Uiso 1 1 calc R . . 0
H4C H 0.7649 0.7195 -0.2810 0.062 Uiso 1 1 calc R . . 0
C201 C 0.461(2) 0.7597(16) 0.0590(13) 0.035(5) Uiso 1 1 d . U . 0
H20A H 0.3780 0.7206 0.0743 0.042 Uiso 1 1 calc R . . 0
H20B H 0.4442 0.7589 0.0028 0.042 Uiso 1 1 calc R . . 0
C202 C 0.556(2) 0.7010(18) 0.0594(14) 0.043(6) Uiso 1 1 d . U . 0
H20C H 0.5876 0.7148 0.1167 0.051 Uiso 1 1 calc R . . 0
H20D H 0.5128 0.6221 0.0328 0.051 Uiso 1 1 calc R . . 0
C203 C 0.7679(19) 0.6848(15) 0.0161(12) 0.027(5) Uiso 1 1 d . U . 0
C204 C 0.8782(18) 0.7469(15) -0.0216(12) 0.027(5) Uiso 1 1 d . U . 0
H204 H 0.9195 0.7138 -0.0657 0.032 Uiso 1 1 calc R . . 0
C205 C 0.8155(18) 0.7019(15) 0.1048(12) 0.024(5) Uiso 1 1 d . U . 0
H20E H 0.8418 0.7800 0.1379 0.029 Uiso 1 1 calc R . . 0
H20F H 0.7438 0.6629 0.1292 0.029 Uiso 1 1 calc R . . 0
C206 C 0.721(2) 0.5626(15) -0.0357(13) 0.033(5) Uiso 1 1 d . U . 0
H20G H 0.7960 0.5373 -0.0506 0.039 Uiso 1 1 calc R . . 0
H20H H 0.6684 0.5201 -0.0043 0.039 Uiso 1 1 calc R . . 0
C207 C 0.5088(16) 0.8792(13) 0.1188(10) 0.014(4) Uiso 1 1 d . U . 0
H20I H 0.4355 0.9075 0.1287 0.017 Uiso 1 1 calc R . . 0
H20J H 0.5465 0.8830 0.1720 0.017 Uiso 1 1 calc R . . 0
C208 C 0.6717(18) 1.0591(15) 0.1314(12) 0.022(4) Uiso 1 1 d . U . 0
C209 C 0.7517(18) 1.0635(15) 0.2071(12) 0.025(5) Uiso 1 1 d . U . 0
H20K H 0.8054 1.1395 0.2369 0.030 Uiso 1 1 calc R . . 0
H20L H 0.6916 1.0391 0.2444 0.030 Uiso 1 1 calc R . . 0
C210 C 0.7611(15) 1.1081(13) 0.0755(10) 0.010(4) Uiso 1 1 d . U . 0
H210 H 0.7695 1.1756 0.0696 0.012 Uiso 1 1 calc R . . 0
C211 C 0.5759(19) 1.1182(16) 0.1629(12) 0.029(5) Uiso 1 1 d . U . 0
H21A H 0.5260 1.0889 0.2023 0.035 Uiso 1 1 calc R . . 0
H21B H 0.6224 1.1963 0.1913 0.035 Uiso 1 1 calc R . . 0
O3S O 0.668(5) 0.432(4) 0.275(3) 0.133(18) Uiso 0.5 1 d D U P 1
C3S C 0.578(5) 0.430(4) 0.218(3) 0.070(16) Uiso 0.5 1 d D U P 3
O2S O 0.199(3) 0.434(3) 0.460(2) 0.170(12) Uiso 1 1 d D U . 1
C2S C 0.088(4) 0.398(3) 0.502(3) 0.128(14) Uiso 1 1 d D U . 3
O1S O 0.915(3) 1.471(2) 0.127(2) 0.148(10) Uiso 1 1 d D U . 1
C1S C 0.857(4) 1.391(3) 0.056(3) 0.128(14) Uiso 1 1 d D U . 3
O4S O 0.886(3) 0.396(3) 0.262(2) 0.060(9) Uiso 0.5 1 d . U P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 Cl1 109.8(4) . .
O104 Zn1 Cl1 105.5(4) . .
O104 Zn1 O1 106.6(5) . .
O110 Zn1 Cl1 111.5(4) 2_676 .
O110 Zn1 O1 116.2(5) 2_676 .
O110 Zn1 O104 106.6(5) 2_676 .
O104 Cu1 O109 94.6(5) . .
O104 Cu1 O110 95.3(5) . .
O104 Cu1 N101 85.2(6) . .
O104 Cu1 N102 172.7(6) . .
O110 Cu1 O109 80.8(5) . .
O110 Cu1 N101 164.7(6) . .
O110 Cu1 N102 83.1(6) . .
N101 Cu1 O109 114.3(6) . .
N101 Cu1 N102 98.2(6) . .
N102 Cu1 O109 78.1(5) . .
C1 O1 Zn1 120.5(12) . .
Cu1 O104 Zn1 128.2(6) . .
C104 O104 Zn1 119.2(11) . .
C104 O104 Cu1 110.4(10) . .
C109 O109 Cu1 102.5(10) . .
Zn1 O110 Cu1 121.3(6) 2_676 .
C110 O110 Zn1 119.9(11) . 2_676
C110 O110 Cu1 112.3(11) . .
C102 N101 Cu1 119.4(12) . .
C102 N101 C103 113.3(16) . .
C103 N101 Cu1 109.4(11) . .
C107 N102 Cu1 117.1(11) . .
C108 N102 Cu1 102.8(11) . .
C108 N102 C107 117.3(14) . .
O1 C1 C2 116.4(18) . .
O2 C1 O1 125.8(17) . .
O2 C1 C2 117.8(18) . .
C107 C101 C102 112.2(17) . .
N101 C102 C101 111.7(18) . .
N101 C103 C104 103.4(16) . .
N101 C103 C105 109.3(15) . .
N101 C103 C106 113.7(16) . .
C104 C103 C105 109.8(16) . .
C106 C103 C104 112.4(16) . .
C106 C103 C105 108.2(16) . .
O104 C104 C103 111.2(15) . .
O105 C105 C103 109.9(15) . .
O106 C106 C103 110.9(17) . .
C101 C107 N102 111.5(15) . .
N102 C108 C109 110.6(16) . .
N102 C108 C110 105.1(15) . .
N102 C108 C111 112.6(16) . .
C110 C108 C109 110.8(17) . .
C111 C108 C109 108.6(15) . .
C111 C108 C110 109.0(16) . .
O109 C109 C108 111.9(14) . .
O110 C110 C108 109.4(16) . .
O111 C111 C108 109.9(15) . .
O3 Zn2 Cl2 108.7(4) . .
O204 Zn2 Cl2 105.8(4) 2_775 .
O204 Zn2 O3 105.8(5) 2_775 .
O210 Zn2 Cl2 110.7(4) . .
O210 Zn2 O3 119.6(5) . .
O210 Zn2 O204 105.2(5) . 2_775
O204 Cu2 O210 94.2(5) . .
O204 Cu2 N201 85.2(6) . .
O204 Cu2 N202 172.4(6) . .
O210 Cu2 N201 164.0(6) . .
O210 Cu2 N202 83.6(5) . .
N201 Cu2 N202 98.9(6) . .
C3 O3 Zn2 120.3(12) . .
Cu2 O204 Zn2 129.2(6) . 2_775
C204 O204 Zn2 119.0(10) . 2_775
C204 O204 Cu2 110.3(10) . .
Zn2 O210 Cu2 119.6(6) . .
C210 O210 Zn2 120.3(9) . .
C210 O210 Cu2 112.5(10) . .
C202 N201 Cu2 118.3(12) . .
C203 N201 Cu2 109.2(11) . .
C203 N201 C202 113.9(14) . .
C207 N202 Cu2 118.2(10) . .
C208 N202 Cu2 103.5(11) . .
C208 N202 C207 116.7(14) . .
O3 C3 C4 117.6(17) . .
O4 C3 O3 121.9(17) . .
O4 C3 C4 120.5(17) . .
C202 C201 C207 112.9(17) . .
N201 C202 C201 111.4(16) . .
N201 C203 C204 103.0(14) . .
N201 C203 C205 110.6(15) . .
N201 C203 C206 113.3(16) . .
C204 C203 C205 109.5(16) . .
C204 C203 C206 110.2(16) . .
C205 C203 C206 109.9(15) . .
O204 C204 C203 110.8(16) . .
O205 C205 C203 111.6(15) . .
O206 C206 C203 106.9(15) . .
N202 C207 C201 108.7(14) . .
N202 C208 C209 108.1(14) . .
N202 C208 C210 105.0(14) . .
N202 C208 C211 112.7(15) . .
C210 C208 C209 110.9(15) . .
C211 C208 C209 107.6(16) . .
C211 C208 C210 112.5(14) . .
O209 C209 C208 113.5(16) . .
O210 C210 C208 110.0(13) . .
O211 C211 C208 108.4(16) . .
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
Zn1 Cl1 2.289(5) . y
Zn1 O1 1.971(12) . y
Zn1 O104 1.953(12) . y
Zn1 O110 1.944(12) 2_676 y
Cu1 O104 1.937(12) . y
Cu1 O109 2.437(13) . y
Cu1 O110 1.946(12) . y
Cu1 N101 1.987(16) . y
Cu1 N102 1.998(15) . y
O1 C1 1.28(2) . ?
O2 C1 1.27(2) . ?
O104 C104 1.42(2) . ?
O105 C105 1.43(2) . ?
O106 C106 1.44(2) . ?
O109 C109 1.43(2) . ?
O110 Zn1 1.944(12) 2_676 ?
O110 C110 1.43(2) . ?
O111 C111 1.40(2) . ?
N101 C102 1.49(3) . ?
N101 C103 1.49(2) . ?
N102 C107 1.48(2) . ?
N102 C108 1.46(2) . ?
C1 C2 1.49(3) . ?
C101 C102 1.56(3) . ?
C101 C107 1.48(2) . ?
C103 C104 1.53(3) . ?
C103 C105 1.57(3) . ?
C103 C106 1.51(3) . ?
C108 C109 1.54(3) . ?
C108 C110 1.53(3) . ?
C108 C111 1.53(2) . ?
Zn2 Cl2 2.286(5) . ?
Zn2 O3 1.968(12) . ?
Zn2 O204 1.961(12) 2_775 ?
Zn2 O210 1.922(12) . ?
Cu2 O204 1.920(12) . ?
Cu2 O210 1.946(12) . ?
Cu2 N201 1.982(14) . ?
Cu2 N202 1.984(14) . ?
O3 C3 1.28(2) . ?
O4 C3 1.27(2) . ?
O204 Zn2 1.961(12) 2_775 ?
O204 C204 1.39(2) . ?
O205 C205 1.42(2) . ?
O206 C206 1.41(2) . ?
O209 C209 1.42(2) . ?
O210 C210 1.399(19) . ?
O211 C211 1.45(2) . ?
N201 C202 1.49(2) . ?
N201 C203 1.48(2) . ?
N202 C207 1.50(2) . ?
N202 C208 1.46(2) . ?
C3 C4 1.46(3) . ?
C201 C202 1.51(3) . ?
C201 C207 1.56(3) . ?
C203 C204 1.54(3) . ?
C203 C205 1.55(3) . ?
C203 C206 1.55(3) . ?
C208 C209 1.55(3) . ?
C208 C210 1.55(2) . ?
C208 C211 1.52(2) . ?
O3S C3S 1.39(4) . ?
O2S C2S 1.46(3) . ?
O1S C1S 1.35(3) . ?
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
O105 H105 Cl1 0.84 2.29 3.093(15) 160.3 .
O106 H106 O2S 0.84 2.03 2.66(4) 131.7 .
O109 H109 O1 0.84 2.01 2.799(19) 156.1 .
O111 H111 O2 0.84 1.99 2.71(2) 144.4 1_455
N101 H101 O2 1.00 2.65 3.26(2) 119.6 2_676
N102 H102 O111 1.00 2.11 3.03(2) 151.9 2_576
C102 H10D O205 0.99 2.61 3.29(3) 126.5 1_455
C104 H10F Cl1 0.99 2.86 3.54(2) 126.7 .
C107 H10K Cl1 0.99 2.80 3.606(19) 139.2 1_455
O209 H209 O3 0.84 1.99 2.785(17) 156.6 2_775
N201 H201 O206 1.00 2.18 2.70(2) 110.5 .
N202 H202 O211 1.00 2.09 3.01(2) 153.4 2_675
C207 H20I Cl2 0.99 2.75 3.589(17) 142.8 2_675
#BEGIN Loops that were not found in dictionaries:
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.860(8)
2 0.140(8)
#END Loops that were not found in dictionaries
