# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2077985'
loop_
_audit_author_name
_audit_author_address
'Wen-Kui Dong'
;LanZhou JiaoTong University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_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         'C29 H29 Cu2 N4 O9, Cl O4, 2(C H4 O)'
_chemical_formula_sum            'C31 H37 Cl Cu2 N4 O15'
_chemical_formula_weight         868.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3598(4)
_cell_length_b                   28.8890(8)
_cell_length_c                   10.9160(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.7080(10)
_cell_angle_gamma                90
_cell_volume                     3519.96(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.748
_diffrn_reflns_theta_min         2.306
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5597
_reflns_number_total             7471
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.876
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.068
_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)+(0.0600P)²+18.5192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1774
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H11A-O11
 0.84 with sigma of 0.01
 O15A-O14A \\sim O12A-O13A
 with sigma of 0.02
 C31A-O11 \\sim O11-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O15A \\sim O15 \\sim O14 \\sim O14A \\sim O13A \\sim O13 \\sim O12A \\sim O12:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O15A, Cl1, O12A, O14A, O13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, O14, O12, O15, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O12A)=Sof(O15A)=Sof(O14A)=Sof(O13A)=Sof(H11B)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(O13)=Sof(O14)=Sof(O12)=Sof(O15)=Sof(H11A)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=FVAR(1)
6.a Riding coordinates:
 O11(H11A), O11(H11B)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C9(H9A,H9B), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C19(H19), C15(H15), C22(H22), C26(H26), C5(H5), C28(H28),
 C17(H17), C3(H3), C4(H4), C27(H27)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
6.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_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
Cu2 Cu 0.65260(5) 0.23202(2) 0.14782(6) 0.02233(18) Uani 1 1 d . . . . .
Cu1 Cu 0.46687(5) 0.23598(2) 0.31787(6) 0.02265(18) Uani 1 1 d . . . . .
Cl1 Cl 1.05639(15) 0.40901(6) 0.23562(19) 0.0519(4) Uani 1 1 d . U . . .
O2 O 0.6155(3) 0.20517(12) 0.3730(4) 0.0300(8) Uani 1 1 d . . . . .
O6 O 0.9039(3) 0.26200(13) 0.2018(3) 0.0262(8) Uani 1 1 d . . . . .
O8 O 0.5039(3) 0.20026(13) 0.1137(4) 0.0299(8) Uani 1 1 d . . . . .
O4 O 0.2177(3) 0.26815(13) 0.2615(3) 0.0250(8) Uani 1 1 d . . . . .
O5 O 0.5607(3) 0.27603(12) 0.2274(4) 0.0265(8) Uani 1 1 d . . . . .
O1 O 0.8255(3) 0.17135(13) 0.3547(4) 0.0315(8) Uani 1 1 d . . . . .
O9 O 0.2904(3) 0.16754(13) 0.1234(4) 0.0317(9) Uani 1 1 d . . . . .
O7 O 0.8461(3) 0.18711(14) 0.0376(4) 0.0332(9) Uani 1 1 d . . . . .
O3 O 0.2695(3) 0.19484(14) 0.4331(4) 0.0334(9) Uani 1 1 d . . . . .
N1 N 0.3858(4) 0.18947(16) 0.4036(4) 0.0277(10) Uani 1 1 d . . . . .
N3 N 0.7825(3) 0.27772(15) 0.1828(4) 0.0223(9) Uani 1 1 d . . . . .
N2 N 0.3394(4) 0.28238(15) 0.2758(4) 0.0246(9) Uani 1 1 d . . . . .
N4 N 0.7284(4) 0.18364(15) 0.0630(4) 0.0249(9) Uani 1 1 d . . . . .
C14 C 0.6667(5) 0.34560(18) 0.2106(5) 0.0249(11) Uani 1 1 d . . . . .
C11 C 0.3482(4) 0.32536(18) 0.2473(4) 0.0241(10) Uani 1 1 d . . . . .
H11 H 0.277034 0.343415 0.232121 0.029 Uiso 1 1 calc R . . . .
C23 C 0.5718(5) 0.12594(18) 0.0540(5) 0.0273(11) Uani 1 1 d . . . . .
C13 C 0.5623(4) 0.32166(16) 0.2248(5) 0.0217(10) Uani 1 1 d . . . . .
C8 C 0.4200(5) 0.14676(18) 0.4176(5) 0.0277(11) Uani 1 1 d . . . . .
H8 H 0.365671 0.125139 0.442024 0.033 Uiso 1 1 calc R . . . .
C19 C 0.7767(5) 0.32119(18) 0.2030(5) 0.0245(11) Uani 1 1 d . . . . .
H19 H 0.848901 0.338558 0.213631 0.029 Uiso 1 1 calc R . . . .
C2 C 0.7402(5) 0.13997(19) 0.3732(5) 0.0276(11) Uani 1 1 d . . . . .
C24 C 0.4852(5) 0.15565(18) 0.0860(5) 0.0249(11) Uani 1 1 d . . . . .
C1 C 0.6277(5) 0.15990(17) 0.3819(5) 0.0250(11) Uani 1 1 d . . . . .
C12 C 0.4599(5) 0.34781(18) 0.2370(5) 0.0265(11) Uani 1 1 d . . . . .
C15 C 0.6681(5) 0.39398(18) 0.2088(5) 0.0309(12) Uani 1 1 d . . . . .
H15 H 0.739754 0.409700 0.200685 0.037 Uiso 1 1 calc R . . . .
C20 C 0.9460(5) 0.2600(2) 0.0864(5) 0.0295(12) Uani 1 1 d . . . . .
H20A H 1.027342 0.246285 0.101237 0.035 Uiso 1 1 calc R . . . .
H20B H 0.951977 0.291813 0.054571 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5341(5) 0.12965(18) 0.3990(5) 0.0274(11) Uani 1 1 d . . . . .
C22 C 0.6889(5) 0.14234(18) 0.0406(5) 0.0284(11) Uani 1 1 d . . . . .
H22 H 0.741128 0.120667 0.012777 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3452(5) 0.0909(2) 0.0609(6) 0.0350(13) Uani 1 1 d . . . . .
H26 H 0.267668 0.078981 0.062789 0.042 Uiso 1 1 calc R . . . .
C25 C 0.3705(5) 0.13663(19) 0.0890(5) 0.0278(11) Uani 1 1 d . . . . .
C5 C 0.5526(6) 0.0822(2) 0.4051(6) 0.0386(14) Uani 1 1 d . . . . .
H5 H 0.488855 0.062307 0.416056 0.046 Uiso 1 1 calc R . . . .
C28 C 0.5460(6) 0.07910(19) 0.0269(6) 0.0373(13) Uani 1 1 d . . . . .
H28 H 0.606379 0.059276 0.006884 0.045 Uiso 1 1 calc R . . . .
C17 C 0.4639(5) 0.39635(18) 0.2319(5) 0.0298(12) Uani 1 1 d . . . . .
H17 H 0.393852 0.413501 0.237911 0.036 Uiso 1 1 calc R . . . .
C21 C 0.8663(5) 0.2322(2) -0.0098(5) 0.0306(12) Uani 1 1 d . . . . .
H21A H 0.788777 0.248328 -0.034875 0.037 Uiso 1 1 calc R . . . .
H21B H 0.903575 0.228961 -0.084431 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7557(6) 0.0927(2) 0.3811(6) 0.0390(14) Uani 1 1 d . . . . .
H3 H 0.831724 0.079733 0.376591 0.047 Uiso 1 1 calc R . . . .
C4 C 0.6619(6) 0.0637(2) 0.3956(7) 0.0466(16) Uani 1 1 d . . . . .
H4 H 0.673163 0.031061 0.398926 0.056 Uiso 1 1 calc R . . . .
C9 C 0.2554(5) 0.2408(2) 0.4780(5) 0.0285(12) Uani 1 1 d . . . . .
H9A H 0.334853 0.255730 0.501241 0.034 Uiso 1 1 calc R . . . .
H9B H 0.218441 0.239397 0.553178 0.034 Uiso 1 1 calc R . . . .
C29 C 0.1795(5) 0.1492(2) 0.1461(6) 0.0415(15) Uani 1 1 d . . . . .
H29A H 0.132643 0.137216 0.068085 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.134230 0.173710 0.178677 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.195663 0.124056 0.207264 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.1772(5) 0.2690(2) 0.3783(5) 0.0296(12) Uani 1 1 d . . . . .
H10A H 0.094274 0.256893 0.365782 0.036 Uiso 1 1 calc R . . . .
H10B H 0.175570 0.301470 0.407013 0.036 Uiso 1 1 calc R . . . .
C16 C 0.5656(5) 0.4197(2) 0.2187(5) 0.0346(13) Uani 1 1 d . . . . .
C27 C 0.4344(6) 0.0619(2) 0.0293(6) 0.0411(15) Uani 1 1 d . . . . .
H27 H 0.417053 0.030300 0.009543 0.049 Uiso 1 1 calc R . . . .
C18 C 0.5679(7) 0.4719(2) 0.2144(7) 0.0510(18) Uani 1 1 d . . . . .
H18A H 0.640901 0.483203 0.268391 0.076 Uiso 1 1 calc GR . . . .
H18B H 0.497577 0.484198 0.243472 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.566799 0.482079 0.128594 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.9371(5) 0.1527(2) 0.3364(7) 0.0443(15) Uani 1 1 d . . . . .
H7A H 0.923750 0.132374 0.263224 0.066 Uiso 1 1 calc GR . . . .
H7B H 0.973484 0.134876 0.410183 0.066 Uiso 1 1 calc GR . . . .
H7C H 0.990889 0.177984 0.323212 0.066 Uiso 1 1 calc GR . . . .
O10 O 0.2406(7) 0.0579(3) 0.4835(9) 0.106(3) Uani 1 1 d . . . . .
H10 H 0.210554 0.079648 0.518611 0.159 Uiso 1 1 calc GR . . . .
O13 O 1.1620(13) 0.4345(6) 0.2227(15) 0.100(3) Uani 0.617(9) 1 d . U P A 1
C30 C 0.1500(11) 0.0350(4) 0.4015(13) 0.111(4) Uani 1 1 d . . . . .
H30A H 0.176206 0.029567 0.322079 0.166 Uiso 1 1 calc GR . . . .
H30B H 0.077369 0.054038 0.387137 0.166 Uiso 1 1 calc GR . . . .
H30C H 0.132981 0.005260 0.437823 0.166 Uiso 1 1 calc GR . . . .
O14 O 1.0533(12) 0.3680(5) 0.1622(14) 0.110(3) Uani 0.617(9) 1 d . U P A 1
O12 O 0.9578(11) 0.4314(6) 0.1819(18) 0.112(4) Uani 0.617(9) 1 d . U P A 1
O15 O 1.0386(14) 0.3941(6) 0.3521(15) 0.126(4) Uani 0.617(9) 1 d . U P A 1
O12A O 0.977(2) 0.4031(10) 0.126(2) 0.115(4) Uani 0.383(9) 1 d D U P A 2
O15A O 0.977(2) 0.4426(8) 0.279(3) 0.113(4) Uani 0.383(9) 1 d D U P A 2
O14A O 1.0735(19) 0.3662(8) 0.296(3) 0.108(4) Uani 0.383(9) 1 d D U P A 2
O13A O 1.167(2) 0.4218(10) 0.275(3) 0.111(4) Uani 0.383(9) 1 d D U P A 2
O11 O 0.8320(11) 0.0465(5) -0.0387(10) 0.175(5) Uani 1 1 d D . . . .
H11A H 0.872909 0.060326 -0.083926 0.263 Uiso 0.617(9) 1 d DR . P A 1
H11B H 0.863159 0.049336 -0.102286 0.263 Uiso 0.383(9) 1 d R . P A 2
C31 C 0.872(2) 0.0266(7) 0.0743(19) 0.105(7) Uani 0.617(9) 1 d D U P A 1
H31A H 0.897406 -0.005308 0.062353 0.158 Uiso 0.617(9) 1 calc GR . P A 1
H31B H 0.808140 0.026494 0.123052 0.158 Uiso 0.617(9) 1 calc GR . P A 1
H31C H 0.940787 0.044253 0.118925 0.158 Uiso 0.617(9) 1 calc GR . P A 1
C31A C 0.920(3) 0.0488(15) 0.068(3) 0.115(13) Uani 0.383(9) 1 d D U P A 2
H31D H 0.983475 0.026531 0.060850 0.172 Uiso 0.383(9) 1 calc GR . P A 2
H31E H 0.884769 0.041284 0.140666 0.172 Uiso 0.383(9) 1 calc GR . P A 2
H31F H 0.953393 0.080092 0.076341 0.172 Uiso 0.383(9) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O8 1.897(4) . ?
Cu2 O5 1.948(3) . ?
Cu2 N3 1.964(4) . ?
Cu2 N4 1.962(4) . ?
Cu1 O2 1.905(4) . ?
Cu1 O5 1.960(4) . ?
Cu1 N1 1.962(4) . ?
Cu1 N2 1.964(4) . ?
Cl1 O13 1.438(13) . ?
Cl1 O14 1.426(12) . ?
Cl1 O12 1.332(13) . ?
Cl1 O15 1.393(15) . ?
Cl1 O12A 1.36(2) . ?
Cl1 O15A 1.46(2) . ?
Cl1 O14A 1.40(2) . ?
Cl1 O13A 1.31(2) . ?
O2 C1 1.317(6) . ?
O6 N3 1.430(5) . ?
O6 C20 1.430(6) . ?
O8 C24 1.332(6) . ?
O4 N2 1.422(5) . ?
O4 C10 1.434(6) . ?
O5 C13 1.319(6) . ?
O1 C2 1.369(6) . ?
O1 C7 1.426(7) . ?
O9 C25 1.376(6) . ?
O9 C29 1.430(6) . ?
O7 N4 1.418(5) . ?
O7 C21 1.434(7) . ?
O3 N1 1.425(5) . ?
O3 C9 1.435(7) . ?
N1 C8 1.294(7) . ?
N3 C19 1.279(7) . ?
N2 C11 1.288(7) . ?
N4 C22 1.282(7) . ?
C14 C13 1.407(7) . ?
C14 C19 1.450(7) . ?
C14 C15 1.398(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.448(7) . ?
C23 C24 1.398(7) . ?
C23 C22 1.445(7) . ?
C23 C28 1.405(8) . ?
C13 C12 1.414(7) . ?
C8 H8 0.9500 . ?
C8 C6 1.436(8) . ?
C19 H19 0.9500 . ?
C2 C1 1.421(7) . ?
C2 C3 1.379(8) . ?
C24 C25 1.420(7) . ?
C1 C6 1.415(7) . ?
C12 C17 1.404(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.488(8) . ?
C6 C5 1.385(8) . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.373(8) . ?
C26 C27 1.408(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.366(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.368(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(9) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.509(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 C18 1.508(8) . ?
C27 H27 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O10 H10 0.8400 . ?
O10 C30 1.399(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O11 H11A 0.8400 . ?
O11 H11B 0.8400 . ?
O11 C31 1.361(17) . ?
O11 C31A 1.38(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?

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
O8 Cu2 O5 82.64(15) . . ?
O8 Cu2 N3 166.55(16) . . ?
O8 Cu2 N4 90.91(17) . . ?
O5 Cu2 N3 85.40(16) . . ?
O5 Cu2 N4 173.55(17) . . ?
N4 Cu2 N3 101.00(17) . . ?
O2 Cu1 O5 84.38(15) . . ?
O2 Cu1 N1 89.78(17) . . ?
O2 Cu1 N2 164.72(17) . . ?
O5 Cu1 N1 172.75(17) . . ?
O5 Cu1 N2 85.75(16) . . ?
N1 Cu1 N2 100.83(18) . . ?
O14 Cl1 O13 107.7(10) . . ?
O12 Cl1 O13 110.9(10) . . ?
O12 Cl1 O14 103.0(10) . . ?
O12 Cl1 O15 107.4(10) . . ?
O15 Cl1 O13 120.9(9) . . ?
O15 Cl1 O14 105.2(10) . . ?
O12A Cl1 O15A 91.1(15) . . ?
O12A Cl1 O14A 108.2(15) . . ?
O14A Cl1 O15A 118.4(14) . . ?
O13A Cl1 O12A 139.5(16) . . ?
O13A Cl1 O15A 108.8(17) . . ?
O13A Cl1 O14A 93.1(16) . . ?
C1 O2 Cu1 124.2(3) . . ?
C20 O6 N3 110.9(3) . . ?
C24 O8 Cu2 127.7(3) . . ?
N2 O4 C10 111.4(4) . . ?
Cu2 O5 Cu1 103.06(16) . . ?
C13 O5 Cu2 129.2(3) . . ?
C13 O5 Cu1 127.7(3) . . ?
C2 O1 C7 116.3(4) . . ?
C25 O9 C29 117.1(4) . . ?
N4 O7 C21 110.8(4) . . ?
N1 O3 C9 110.2(4) . . ?
O3 N1 Cu1 124.8(3) . . ?
C8 N1 Cu1 123.5(4) . . ?
C8 N1 O3 110.3(4) . . ?
O6 N3 Cu2 119.0(3) . . ?
C19 N3 Cu2 129.3(3) . . ?
C19 N3 O6 111.4(4) . . ?
O4 N2 Cu1 119.2(3) . . ?
C11 N2 Cu1 128.9(4) . . ?
C11 N2 O4 111.7(4) . . ?
O7 N4 Cu2 123.7(3) . . ?
C22 N4 Cu2 125.8(4) . . ?
C22 N4 O7 109.7(4) . . ?
C13 C14 C19 121.4(5) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 C19 118.2(5) . . ?
N2 C11 H11 118.0 . . ?
N2 C11 C12 124.0(5) . . ?
C12 C11 H11 118.0 . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 C28 121.0(5) . . ?
C28 C23 C22 117.1(5) . . ?
O5 C13 C14 120.6(4) . . ?
O5 C13 C12 121.2(5) . . ?
C14 C13 C12 118.3(4) . . ?
N1 C8 H8 117.6 . . ?
N1 C8 C6 124.8(5) . . ?
C6 C8 H8 117.6 . . ?
N3 C19 C14 124.0(5) . . ?
N3 C19 H19 118.0 . . ?
C14 C19 H19 118.0 . . ?
O1 C2 C1 114.3(5) . . ?
O1 C2 C3 125.5(5) . . ?
C3 C2 C1 120.2(5) . . ?
O8 C24 C23 124.1(5) . . ?
O8 C24 C25 118.5(5) . . ?
C23 C24 C25 117.4(5) . . ?
O2 C1 C2 118.7(5) . . ?
O2 C1 C6 123.5(5) . . ?
C6 C1 C2 117.8(5) . . ?
C13 C12 C11 121.1(5) . . ?
C17 C12 C11 119.1(5) . . ?
C17 C12 C13 119.8(5) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
O6 C20 H20A 109.1 . . ?
O6 C20 H20B 109.1 . . ?
O6 C20 C21 112.6(4) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C1 C6 C8 121.7(5) . . ?
C5 C6 C8 117.8(5) . . ?
C5 C6 C1 120.4(5) . . ?
N4 C22 C23 125.6(5) . . ?
N4 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
O9 C25 C24 114.3(5) . . ?
C26 C25 O9 124.3(5) . . ?
C26 C25 C24 121.4(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.5 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(6) . . ?
C27 C28 H28 119.8 . . ?
C12 C17 H17 119.0 . . ?
C16 C17 C12 122.1(5) . . ?
C16 C17 H17 119.0 . . ?
O7 C21 C20 110.7(4) . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O3 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
O3 C9 C10 110.0(4) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C10 C9 112.8(4) . . ?
O4 C10 H10A 109.0 . . ?
O4 C10 H10B 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C15 C16 C18 120.5(6) . . ?
C17 C16 C15 118.4(5) . . ?
C17 C16 C18 121.1(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C30 O10 H10 109.5 . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O11 H11A 127.1 . . ?
C31A O11 H11B 109.8 . . ?
O11 C31 H31A 109.5 . . ?
O11 C31 H31B 109.5 . . ?
O11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 C31A H31D 109.5 . . ?
O11 C31A H31E 109.5 . . ?
O11 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
