# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_usu_lb2
_database_code_depnum_ccdc_archive 'CCDC 2010712'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;Unversity of Montana
United States of America
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C33 H29 Cl Cu N4 O6'
_chemical_formula_weight         676.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6383(5)
_cell_length_b                   16.6917(8)
_cell_length_c                   18.4503(9)
_cell_angle_alpha                77.820(2)
_cell_angle_beta                 80.769(2)
_cell_angle_gamma                71.530(2)
_cell_volume                     3022.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.397
_cell_measurement_theta_min      2.889
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0558 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.9387. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            156611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10994
_reflns_number_total             13934
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.608
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.032
_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)+(0.0354P)²+2.7016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
# start Validation Reply Form
_vrf_PLAT910_usu_lb2             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: The reflections were observed, however their proximity to the
beamstop inhibited accurate intensity measurement and these reflections 
have been excluded from the data used for refinement. The reflections
010 and 001 are exceptions and were not observed, hidden by the beamstop.
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C7A(H7AA,H7AB), C13A(H13A,H13B), C1B(H1BA,H1BB), C7B(H7BA,
 H7BB), C13B(H13C,H13D)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C21A(H21A),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C3B(H3B), C4B(H4B), C5B(H5B),
 C6B(H6B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B),
  C17B(H17B), C18B(H18B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B),
 C25B(H25B), C26B(H26B), C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B),
 C33B(H33B)
;
_atom_sites_solution_hydrogens   geom
_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
Cl04 Cl 0.36370(5) 0.82329(3) 0.08806(3) 0.02538(12) Uani 1 1 d . . . . .
O3B O 0.32308(19) 0.78992(13) 0.03279(12) 0.0480(5) Uani 1 1 d . . . . .
O4B O 0.2482(2) 0.85634(14) 0.13574(13) 0.0578(6) Uani 1 1 d . . . . .
O5B O 0.4640(2) 0.75660(14) 0.12544(13) 0.0591(6) Uani 1 1 d . . . . .
O6B O 0.41919(16) 0.89147(10) 0.05080(10) 0.0339(4) Uani 1 1 d . . . . .
Cu1A Cu 0.53929(2) 0.04818(2) 0.31282(2) 0.01813(6) Uani 1 1 d . . . . .
O1A O 0.60878(15) 0.13626(9) 0.24959(8) 0.0224(3) Uani 1 1 d . . . . .
O2A O 0.47152(15) 0.11483(9) 0.39249(8) 0.0218(3) Uani 1 1 d . . . . .
N1A N 0.59724(16) -0.02430(11) 0.22656(9) 0.0181(4) Uani 1 1 d . . . . .
N2A N 0.46510(16) -0.04781(10) 0.36636(9) 0.0179(4) Uani 1 1 d . . . . .
N3A N 0.34045(17) 0.08975(11) 0.25553(10) 0.0203(4) Uani 1 1 d . . . . .
N4A N 0.76740(18) -0.02536(12) 0.32424(10) 0.0229(4) Uani 1 1 d . . . . .
C1A C 0.5830(2) -0.11082(13) 0.25916(12) 0.0222(4) Uani 1 1 d . . . . .
H1AA H 0.6700 -0.1496 0.2742 0.027 Uiso 1 1 calc R . . . .
H1AB H 0.5571 -0.1343 0.2208 0.027 Uiso 1 1 calc R . . . .
C2A C 0.4807(2) -0.10873(12) 0.32567(12) 0.0188(4) Uani 1 1 d . . . . .
C3A C 0.4104(2) -0.16871(13) 0.34592(13) 0.0243(5) Uani 1 1 d . . . . .
H3A H 0.4213 -0.2106 0.3159 0.029 Uiso 1 1 calc R . . . .
C4A C 0.3244(2) -0.16637(14) 0.41042(13) 0.0277(5) Uani 1 1 d . . . . .
H4A H 0.2761 -0.2072 0.4256 0.033 Uiso 1 1 calc R . . . .
C5A C 0.3090(2) -0.10430(14) 0.45280(12) 0.0236(5) Uani 1 1 d . . . . .
H5A H 0.2506 -0.1019 0.4975 0.028 Uiso 1 1 calc R . . . .
C6A C 0.3805(2) -0.04562(13) 0.42885(12) 0.0207(4) Uani 1 1 d . . . . .
H6A H 0.3694 -0.0024 0.4575 0.025 Uiso 1 1 calc R . . . .
C7A C 0.5092(2) 0.01894(14) 0.16643(12) 0.0225(4) Uani 1 1 d . . . . .
H7AA H 0.5181 -0.0218 0.1326 0.027 Uiso 1 1 calc R . . . .
H7AB H 0.5387 0.0679 0.1371 0.027 Uiso 1 1 calc R . . . .
C8A C 0.3640(2) 0.05134(12) 0.19578(11) 0.0177(4) Uani 1 1 d . . . . .
C9A C 0.2637(2) 0.04584(14) 0.16019(12) 0.0232(5) Uani 1 1 d . . . . .
H9A H 0.2839 0.0165 0.1190 0.028 Uiso 1 1 calc R . . . .
C10A C 0.1326(2) 0.08389(16) 0.18551(13) 0.0293(5) Uani 1 1 d . . . . .
H10A H 0.0616 0.0834 0.1605 0.035 Uiso 1 1 calc R . . . .
C11A C 0.1071(2) 0.12238(14) 0.24736(13) 0.0272(5) Uani 1 1 d . . . . .
H11A H 0.0181 0.1480 0.2664 0.033 Uiso 1 1 calc R . . . .
C12A C 0.2132(2) 0.12305(13) 0.28135(12) 0.0228(5) Uani 1 1 d . . . . .
H12A H 0.1952 0.1482 0.3250 0.027 Uiso 1 1 calc R . . . .
C13A C 0.7380(2) -0.03131(14) 0.19769(12) 0.0205(4) Uani 1 1 d . . . . .
H13A H 0.7421 0.0226 0.1638 0.025 Uiso 1 1 calc R . . . .
H13B H 0.7721 -0.0784 0.1683 0.025 Uiso 1 1 calc R . . . .
C14A C 0.8265(2) -0.04812(13) 0.25865(12) 0.0199(4) Uani 1 1 d . . . . .
C15A C 0.9634(2) -0.08031(14) 0.24433(13) 0.0259(5) Uani 1 1 d . . . . .
H15A H 1.0019 -0.0987 0.1983 0.031 Uiso 1 1 calc R . . . .
C16A C 1.0429(2) -0.08517(16) 0.29844(14) 0.0318(5) Uani 1 1 d . . . . .
H16A H 1.1372 -0.1056 0.2896 0.038 Uiso 1 1 calc R . . . .
C17A C 0.9839(2) -0.06009(16) 0.36519(14) 0.0326(5) Uani 1 1 d . . . . .
H17A H 1.0365 -0.0619 0.4029 0.039 Uiso 1 1 calc R . . . .
C18A C 0.8467(2) -0.03220(15) 0.37628(13) 0.0289(5) Uani 1 1 d . . . . .
H18A H 0.8063 -0.0171 0.4232 0.035 Uiso 1 1 calc R . . . .
C19A C 0.63238(19) 0.19608(12) 0.27303(11) 0.0159(4) Uani 1 1 d . . . . .
C20A C 0.71780(19) 0.24257(12) 0.21926(11) 0.0166(4) Uani 1 1 d . . . . .
C21A C 0.7814(2) 0.29412(13) 0.24122(12) 0.0193(4) Uani 1 1 d . . . . .
H21A H 0.7708 0.3007 0.2920 0.023 Uiso 1 1 calc R . . . .
C22A C 0.8595(2) 0.33546(14) 0.18938(13) 0.0237(5) Uani 1 1 d . . . . .
H22A H 0.9012 0.3709 0.2046 0.028 Uiso 1 1 calc R . . . .
C23A C 0.8775(2) 0.32551(14) 0.11547(13) 0.0271(5) Uani 1 1 d . . . . .
H23A H 0.9323 0.3534 0.0803 0.033 Uiso 1 1 calc R . . . .
C24A C 0.8153(2) 0.27470(14) 0.09285(13) 0.0275(5) Uani 1 1 d . . . . .
H24A H 0.8269 0.2682 0.0421 0.033 Uiso 1 1 calc R . . . .
C25A C 0.7360(2) 0.23333(13) 0.14455(12) 0.0225(4) Uani 1 1 d . . . . .
H25A H 0.6937 0.1985 0.1289 0.027 Uiso 1 1 calc R . . . .
C26A C 0.57880(19) 0.22202(12) 0.34157(11) 0.0169(4) Uani 1 1 d . . . . .
H26A H 0.6015 0.2682 0.3531 0.020 Uiso 1 1 calc R . . . .
C27A C 0.49421(19) 0.18500(12) 0.39439(11) 0.0158(4) Uani 1 1 d . . . . .
C28A C 0.41828(19) 0.22940(12) 0.45775(11) 0.0158(4) Uani 1 1 d . . . . .
C29A C 0.3129(2) 0.20255(14) 0.49864(13) 0.0251(5) Uani 1 1 d . . . . .
H29A H 0.2908 0.1567 0.4861 0.030 Uiso 1 1 calc R . . . .
C30A C 0.2397(2) 0.24171(15) 0.55744(13) 0.0301(5) Uani 1 1 d . . . . .
H30A H 0.1683 0.2224 0.5849 0.036 Uiso 1 1 calc R . . . .
C31A C 0.2700(2) 0.30853(14) 0.57627(13) 0.0270(5) Uani 1 1 d . . . . .
H31A H 0.2193 0.3354 0.6165 0.032 Uiso 1 1 calc R . . . .
C32A C 0.3743(2) 0.33628(14) 0.53635(13) 0.0268(5) Uani 1 1 d . . . . .
H32A H 0.3955 0.3823 0.5492 0.032 Uiso 1 1 calc R . . . .
C33A C 0.4481(2) 0.29703(14) 0.47748(12) 0.0233(5) Uani 1 1 d . . . . .
H33A H 0.5198 0.3164 0.4503 0.028 Uiso 1 1 calc R . . . .
Cl2A Cl -0.07095(5) 0.22374(3) 0.42799(3) 0.01845(10) Uani 1 1 d . . . . .
O3A O -0.00433(18) 0.27355(11) 0.37177(10) 0.0389(4) Uani 1 1 d . . . . .
O4A O -0.20242(17) 0.27751(11) 0.44715(11) 0.0398(4) Uani 1 1 d . . . . .
O5A O -0.08111(19) 0.15236(11) 0.40072(10) 0.0379(4) Uani 1 1 d . . . . .
O6A O -0.0030(2) 0.19451(13) 0.49300(11) 0.0521(5) Uani 1 1 d . . . . .
Cu1B Cu 0.10456(2) 0.52799(2) 0.19641(2) 0.01417(6) Uani 1 1 d . . . . .
O1B O -0.06836(13) 0.51308(8) 0.23725(8) 0.0163(3) Uani 1 1 d . . . . .
O2B O 0.02730(13) 0.63318(9) 0.13188(8) 0.0185(3) Uani 1 1 d . . . . .
N1B N 0.20828(16) 0.42044(10) 0.26784(9) 0.0146(3) Uani 1 1 d . . . . .
N2B N 0.28723(16) 0.53290(10) 0.15309(9) 0.0169(3) Uani 1 1 d . . . . .
N3B N 0.10924(17) 0.57954(10) 0.30462(10) 0.0191(4) Uani 1 1 d . . . . .
N4B N 0.15787(16) 0.41058(11) 0.12209(10) 0.0187(4) Uani 1 1 d . . . . .
C1B C 0.34889(19) 0.42255(13) 0.25995(12) 0.0176(4) Uani 1 1 d . . . . .
H1BA H 0.4089 0.3631 0.2642 0.021 Uiso 1 1 calc R . . . .
H1BB H 0.3617 0.4476 0.3013 0.021 Uiso 1 1 calc R . . . .
C2B C 0.38714(19) 0.47349(12) 0.18720(12) 0.0168(4) Uani 1 1 d . . . . .
C3B C 0.5190(2) 0.46336(14) 0.15878(14) 0.0260(5) Uani 1 1 d . . . . .
H3B H 0.5887 0.4203 0.1832 0.031 Uiso 1 1 calc R . . . .
C4B C 0.5474(2) 0.51661(15) 0.09456(15) 0.0326(6) Uani 1 1 d . . . . .
H4B H 0.6371 0.5104 0.0741 0.039 Uiso 1 1 calc R . . . .
C5B C 0.4452(2) 0.57891(14) 0.06009(14) 0.0292(5) Uani 1 1 d . . . . .
H5B H 0.4632 0.6169 0.0163 0.035 Uiso 1 1 calc R . . . .
C6B C 0.3160(2) 0.58486(13) 0.09054(12) 0.0231(5) Uani 1 1 d . . . . .
H6B H 0.2450 0.6271 0.0665 0.028 Uiso 1 1 calc R . . . .
C7B C 0.1476(2) 0.42675(12) 0.34557(11) 0.0176(4) Uani 1 1 d . . . . .
H7BA H 0.2058 0.3829 0.3807 0.021 Uiso 1 1 calc R . . . .
H7BB H 0.0602 0.4154 0.3526 0.021 Uiso 1 1 calc R . . . .
C8B C 0.12927(19) 0.51465(13) 0.36237(11) 0.0175(4) Uani 1 1 d . . . . .
C9B C 0.1320(2) 0.52720(14) 0.43406(12) 0.0243(5) Uani 1 1 d . . . . .
H9B H 0.1462 0.4802 0.4742 0.029 Uiso 1 1 calc R . . . .
C10B C 0.1135(2) 0.60979(16) 0.44601(14) 0.0301(5) Uani 1 1 d . . . . .
H10B H 0.1140 0.6202 0.4946 0.036 Uiso 1 1 calc R . . . .
C11B C 0.0945(2) 0.67658(15) 0.38636(14) 0.0286(5) Uani 1 1 d . . . . .
H11B H 0.0831 0.7335 0.3930 0.034 Uiso 1 1 calc R . . . .
C12B C 0.0923(2) 0.65899(13) 0.31682(13) 0.0239(5) Uani 1 1 d . . . . .
H12B H 0.0782 0.7050 0.2759 0.029 Uiso 1 1 calc R . . . .
C13B C 0.2015(2) 0.34075(12) 0.24729(11) 0.0181(4) Uani 1 1 d . . . . .
H13C H 0.1112 0.3345 0.2632 0.022 Uiso 1 1 calc R . . . .
H13D H 0.2660 0.2907 0.2738 0.022 Uiso 1 1 calc R . . . .
C14B C 0.23212(19) 0.34195(12) 0.16463(11) 0.0157(4) Uani 1 1 d . . . . .
C15B C 0.3290(2) 0.27591(13) 0.13501(13) 0.0236(5) Uani 1 1 d . . . . .
H15B H 0.3824 0.2294 0.1667 0.028 Uiso 1 1 calc R . . . .
C16B C 0.3465(2) 0.27903(14) 0.05870(13) 0.0293(5) Uani 1 1 d . . . . .
H16B H 0.4107 0.2341 0.0371 0.035 Uiso 1 1 calc R . . . .
C17B C 0.2687(2) 0.34877(15) 0.01445(13) 0.0270(5) Uani 1 1 d . . . . .
H17B H 0.2774 0.3524 -0.0381 0.032 Uiso 1 1 calc R . . . .
C18B C 0.1780(2) 0.41312(14) 0.04832(12) 0.0239(5) Uani 1 1 d . . . . .
H18B H 0.1270 0.4618 0.0175 0.029 Uiso 1 1 calc R . . . .
C19B C -0.17824(18) 0.57340(12) 0.23353(11) 0.0137(4) Uani 1 1 d . . . . .
C20B C -0.29547(19) 0.55390(12) 0.28293(11) 0.0149(4) Uani 1 1 d . . . . .
C21B C -0.4267(2) 0.60317(13) 0.27227(12) 0.0195(4) Uani 1 1 d . . . . .
H21B H -0.4442 0.6489 0.2312 0.023 Uiso 1 1 calc R . . . .
C22B C -0.5317(2) 0.58515(14) 0.32182(13) 0.0235(5) Uani 1 1 d . . . . .
H22B H -0.6207 0.6187 0.3143 0.028 Uiso 1 1 calc R . . . .
C23B C -0.5072(2) 0.51889(14) 0.38169(12) 0.0229(5) Uani 1 1 d . . . . .
H23B H -0.5791 0.5079 0.4160 0.027 Uiso 1 1 calc R . . . .
C24B C -0.3778(2) 0.46846(13) 0.39179(12) 0.0221(4) Uani 1 1 d . . . . .
H24B H -0.3610 0.4223 0.4325 0.027 Uiso 1 1 calc R . . . .
C25B C -0.2726(2) 0.48539(12) 0.34236(11) 0.0174(4) Uani 1 1 d . . . . .
H25B H -0.1842 0.4500 0.3491 0.021 Uiso 1 1 calc R . . . .
C26B C -0.19461(19) 0.65488(12) 0.18930(11) 0.0156(4) Uani 1 1 d . . . . .
H26B H -0.2805 0.6954 0.1922 0.019 Uiso 1 1 calc R . . . .
C27B C -0.09303(18) 0.68042(12) 0.14130(11) 0.0141(4) Uani 1 1 d . . . . .
C28B C -0.11989(18) 0.76887(12) 0.09686(10) 0.0132(4) Uani 1 1 d . . . . .
C29B C -0.01492(19) 0.80540(12) 0.07714(11) 0.0160(4) Uani 1 1 d . . . . .
H29B H 0.0705 0.7743 0.0930 0.019 Uiso 1 1 calc R . . . .
C30B C -0.0347(2) 0.88669(13) 0.03467(11) 0.0183(4) Uani 1 1 d . . . . .
H30B H 0.0369 0.9112 0.0217 0.022 Uiso 1 1 calc R . . . .
C31B C -0.1589(2) 0.93229(13) 0.01110(11) 0.0180(4) Uani 1 1 d . . . . .
H31B H -0.1724 0.9879 -0.0181 0.022 Uiso 1 1 calc R . . . .
C32B C -0.26383(19) 0.89656(12) 0.03020(11) 0.0160(4) Uani 1 1 d . . . . .
H32B H -0.3486 0.9277 0.0136 0.019 Uiso 1 1 calc R . . . .
C33B C -0.24531(18) 0.81545(12) 0.07349(10) 0.0139(4) Uani 1 1 d . . . . .
H33B H -0.3177 0.7917 0.0872 0.017 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
Cl04 O3B 1.4389(19) . ?
Cl04 O4B 1.4202(19) . ?
Cl04 O5B 1.4189(19) . ?
Cl04 O6B 1.4426(17) . ?
Cu1A O1A 1.9384(14) . ?
Cu1A O2A 1.9391(14) . ?
Cu1A N1A 2.0981(17) . ?
Cu1A N2A 2.0122(17) . ?
Cu1A N3A 2.3561(18) . ?
Cu1A N4A 2.3680(19) . ?
O1A C19A 1.274(2) . ?
O2A C27A 1.277(2) . ?
N1A C1A 1.488(3) . ?
N1A C7A 1.482(3) . ?
N1A C13A 1.483(3) . ?
N2A C2A 1.342(3) . ?
N2A C6A 1.343(3) . ?
N3A C8A 1.340(3) . ?
N3A C12A 1.341(3) . ?
N4A C14A 1.343(3) . ?
N4A C18A 1.341(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.502(3) . ?
C2A C3A 1.389(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.379(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.380(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.384(3) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.516(3) . ?
C8A C9A 1.375(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.386(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.374(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.380(3) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.507(3) . ?
C14A C15A 1.386(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.383(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.374(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.380(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.498(3) . ?
C19A C26A 1.398(3) . ?
C20A C21A 1.402(3) . ?
C20A C25A 1.395(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.384(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.387(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.390(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.399(3) . ?
C27A C28A 1.501(3) . ?
C28A C29A 1.390(3) . ?
C28A C33A 1.395(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.384(3) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.377(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.381(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.388(3) . ?
C33A H33A 0.9500 . ?
Cl2A O3A 1.4293(16) . ?
Cl2A O4A 1.4375(17) . ?
Cl2A O5A 1.4271(16) . ?
Cl2A O6A 1.4166(18) . ?
Cu1B O1B 1.9443(13) . ?
Cu1B O2B 1.9218(13) . ?
Cu1B N1B 2.0954(16) . ?
Cu1B N2B 1.9992(16) . ?
Cu1B N3B 2.3481(18) . ?
Cu1B N4B 2.4945(17) . ?
O1B C19B 1.279(2) . ?
O2B C27B 1.280(2) . ?
N1B C1B 1.490(2) . ?
N1B C7B 1.486(2) . ?
N1B C13B 1.484(2) . ?
N2B C2B 1.339(3) . ?
N2B C6B 1.346(3) . ?
N3B C8B 1.339(3) . ?
N3B C12B 1.343(3) . ?
N4B C14B 1.341(3) . ?
N4B C18B 1.337(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.501(3) . ?
C2B C3B 1.387(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.377(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.376(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.379(3) . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.509(3) . ?
C8B C9B 1.388(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.389(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.381(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.380(3) . ?
C12B H12B 0.9500 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.505(3) . ?
C14B C15B 1.389(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.382(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.383(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.382(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.503(3) . ?
C19B C26B 1.405(3) . ?
C20B C21B 1.398(3) . ?
C20B C25B 1.396(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.394(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.380(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.386(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.388(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C26B C27B 1.400(3) . ?
C27B C28B 1.494(3) . ?
C28B C29B 1.400(3) . ?
C28B C33B 1.399(3) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.387(3) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.387(3) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.390(3) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.391(3) . ?
C33B H33B 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
O3B Cl04 O6B 108.57(12) . . ?
O4B Cl04 O3B 107.48(12) . . ?
O4B Cl04 O6B 109.75(11) . . ?
O5B Cl04 O3B 108.40(14) . . ?
O5B Cl04 O4B 113.71(15) . . ?
O5B Cl04 O6B 108.80(11) . . ?
O1A Cu1A O2A 92.99(6) . . ?
O1A Cu1A N1A 89.47(6) . . ?
O1A Cu1A N2A 172.69(7) . . ?
O1A Cu1A N3A 94.54(6) . . ?
O1A Cu1A N4A 83.44(6) . . ?
O2A Cu1A N1A 175.47(6) . . ?
O2A Cu1A N2A 93.52(6) . . ?
O2A Cu1A N3A 97.17(6) . . ?
O2A Cu1A N4A 108.45(6) . . ?
N1A Cu1A N3A 78.83(6) . . ?
N1A Cu1A N4A 75.60(6) . . ?
N2A Cu1A N1A 83.82(7) . . ?
N2A Cu1A N3A 81.33(6) . . ?
N2A Cu1A N4A 97.65(6) . . ?
N3A Cu1A N4A 154.36(6) . . ?
C19A O1A Cu1A 124.33(13) . . ?
C27A O2A Cu1A 125.07(13) . . ?
C1A N1A Cu1A 106.80(12) . . ?
C7A N1A Cu1A 108.48(12) . . ?
C7A N1A C1A 111.48(16) . . ?
C7A N1A C13A 110.20(16) . . ?
C13A N1A Cu1A 109.84(12) . . ?
C13A N1A C1A 109.96(16) . . ?
C2A N2A Cu1A 113.82(14) . . ?
C2A N2A C6A 119.01(18) . . ?
C6A N2A Cu1A 125.44(14) . . ?
C8A N3A Cu1A 108.22(13) . . ?
C8A N3A C12A 117.77(19) . . ?
C12A N3A Cu1A 131.43(15) . . ?
C14A N4A Cu1A 109.25(14) . . ?
C18A N4A Cu1A 131.92(15) . . ?
C18A N4A C14A 117.33(19) . . ?
N1A C1A H1AA 109.2 . . ?
N1A C1A H1AB 109.2 . . ?
N1A C1A C2A 112.20(16) . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
N2A C2A C1A 116.19(17) . . ?
N2A C2A C3A 121.8(2) . . ?
C3A C2A C1A 122.00(19) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A C2A 118.9(2) . . ?
C4A C3A H3A 120.6 . . ?
C3A C4A H4A 120.2 . . ?
C3A C4A C5A 119.5(2) . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A H5A 120.7 . . ?
C4A C5A C6A 118.7(2) . . ?
C6A C5A H5A 120.7 . . ?
N2A C6A C5A 122.1(2) . . ?
N2A C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
N1A C7A H7AA 109.0 . . ?
N1A C7A H7AB 109.0 . . ?
N1A C7A C8A 112.83(17) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
N3A C8A C7A 115.63(18) . . ?
N3A C8A C9A 122.73(19) . . ?
C9A C8A C7A 121.53(18) . . ?
C8A C9A H9A 120.6 . . ?
C8A C9A C10A 118.8(2) . . ?
C10A C9A H9A 120.6 . . ?
C9A C10A H10A 120.5 . . ?
C11A C10A C9A 119.0(2) . . ?
C11A C10A H10A 120.5 . . ?
C10A C11A H11A 120.6 . . ?
C10A C11A C12A 118.7(2) . . ?
C12A C11A H11A 120.6 . . ?
N3A C12A C11A 122.9(2) . . ?
N3A C12A H12A 118.6 . . ?
C11A C12A H12A 118.6 . . ?
N1A C13A H13A 109.0 . . ?
N1A C13A H13B 109.0 . . ?
N1A C13A C14A 112.90(17) . . ?
H13A C13A H13B 107.8 . . ?
C14A C13A H13A 109.0 . . ?
C14A C13A H13B 109.0 . . ?
N4A C14A C13A 117.02(18) . . ?
N4A C14A C15A 122.8(2) . . ?
C15A C14A C13A 120.08(19) . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A C14A 118.6(2) . . ?
C16A C15A H15A 120.7 . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A C15A 119.2(2) . . ?
C17A C16A H16A 120.4 . . ?
C16A C17A H17A 120.7 . . ?
C16A C17A C18A 118.6(2) . . ?
C18A C17A H17A 120.7 . . ?
N4A C18A C17A 123.4(2) . . ?
N4A C18A H18A 118.3 . . ?
C17A C18A H18A 118.3 . . ?
O1A C19A C20A 115.04(17) . . ?
O1A C19A C26A 124.45(18) . . ?
C26A C19A C20A 120.41(18) . . ?
C21A C20A C19A 122.61(18) . . ?
C25A C20A C19A 118.62(18) . . ?
C25A C20A C21A 118.76(19) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A C20A 120.3(2) . . ?
C22A C21A H21A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C21A C22A C23A 120.4(2) . . ?
C23A C22A H22A 119.8 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 119.9(2) . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 119.9(2) . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 119.7 . . ?
C24A C25A C20A 120.6(2) . . ?
C24A C25A H25A 119.7 . . ?
C19A C26A H26A 117.6 . . ?
C19A C26A C27A 124.86(18) . . ?
C27A C26A H26A 117.6 . . ?
O2A C27A C26A 124.77(18) . . ?
O2A C27A C28A 114.88(17) . . ?
C26A C27A C28A 120.31(17) . . ?
C29A C28A C27A 118.85(18) . . ?
C29A C28A C33A 118.17(19) . . ?
C33A C28A C27A 122.98(18) . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A C28A 120.9(2) . . ?
C30A C29A H29A 119.5 . . ?
C29A C30A H30A 119.8 . . ?
C31A C30A C29A 120.4(2) . . ?
C31A C30A H30A 119.8 . . ?
C30A C31A H31A 120.2 . . ?
C30A C31A C32A 119.7(2) . . ?
C32A C31A H31A 120.2 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.1(2) . . ?
C33A C32A H32A 119.9 . . ?
C28A C33A H33A 119.6 . . ?
C32A C33A C28A 120.7(2) . . ?
C32A C33A H33A 119.6 . . ?
O3A Cl2A O4A 108.15(11) . . ?
O5A Cl2A O3A 110.30(10) . . ?
O5A Cl2A O4A 109.24(11) . . ?
O6A Cl2A O3A 110.94(13) . . ?
O6A Cl2A O4A 108.34(12) . . ?
O6A Cl2A O5A 109.82(12) . . ?
O1B Cu1B N1B 93.39(6) . . ?
O1B Cu1B N2B 175.10(6) . . ?
O1B Cu1B N3B 88.21(6) . . ?
O1B Cu1B N4B 93.05(6) . . ?
O2B Cu1B O1B 92.87(6) . . ?
O2B Cu1B N1B 172.48(6) . . ?
O2B Cu1B N2B 90.37(6) . . ?
O2B Cu1B N3B 100.89(6) . . ?
O2B Cu1B N4B 106.88(6) . . ?
N1B Cu1B N3B 75.15(6) . . ?
N1B Cu1B N4B 76.94(6) . . ?
N2B Cu1B N1B 83.66(6) . . ?
N2B Cu1B N3B 94.79(6) . . ?
N2B Cu1B N4B 82.49(6) . . ?
N3B Cu1B N4B 152.09(6) . . ?
C19B O1B Cu1B 124.16(12) . . ?
C27B O2B Cu1B 124.71(12) . . ?
C1B N1B Cu1B 106.99(11) . . ?
C7B N1B Cu1B 108.67(11) . . ?
C7B N1B C1B 110.09(15) . . ?
C13B N1B Cu1B 110.25(12) . . ?
C13B N1B C1B 110.72(15) . . ?
C13B N1B C7B 110.06(15) . . ?
C2B N2B Cu1B 115.13(13) . . ?
C2B N2B C6B 119.03(17) . . ?
C6B N2B Cu1B 125.58(14) . . ?
C8B N3B Cu1B 109.72(13) . . ?
C8B N3B C12B 118.57(19) . . ?
C12B N3B Cu1B 131.68(15) . . ?
C14B N4B Cu1B 104.28(12) . . ?
C18B N4B Cu1B 130.33(14) . . ?
C18B N4B C14B 117.37(18) . . ?
N1B C1B H1BA 109.0 . . ?
N1B C1B H1BB 109.0 . . ?
N1B C1B C2B 113.00(16) . . ?
H1BA C1B H1BB 107.8 . . ?
C2B C1B H1BA 109.0 . . ?
C2B C1B H1BB 109.0 . . ?
N2B C2B C1B 116.32(17) . . ?
N2B C2B C3B 121.52(19) . . ?
C3B C2B C1B 122.06(18) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B C2B 119.0(2) . . ?
C4B C3B H3B 120.5 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.7(2) . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B H5B 120.8 . . ?
C4B C5B C6B 118.5(2) . . ?
C6B C5B H5B 120.8 . . ?
N2B C6B C5B 122.2(2) . . ?
N2B C6B H6B 118.9 . . ?
C5B C6B H6B 118.9 . . ?
N1B C7B H7BA 109.5 . . ?
N1B C7B H7BB 109.5 . . ?
N1B C7B C8B 110.70(16) . . ?
H7BA C7B H7BB 108.1 . . ?
C8B C7B H7BA 109.5 . . ?
C8B C7B H7BB 109.5 . . ?
N3B C8B C7B 116.39(18) . . ?
N3B C8B C9B 122.09(19) . . ?
C9B C8B C7B 121.52(19) . . ?
C8B C9B H9B 120.6 . . ?
C8B C9B C10B 118.8(2) . . ?
C10B C9B H9B 120.6 . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B C9B 119.2(2) . . ?
C11B C10B H10B 120.4 . . ?
C10B C11B H11B 120.7 . . ?
C12B C11B C10B 118.6(2) . . ?
C12B C11B H11B 120.7 . . ?
N3B C12B C11B 122.8(2) . . ?
N3B C12B H12B 118.6 . . ?
C11B C12B H12B 118.6 . . ?
N1B C13B H13C 109.3 . . ?
N1B C13B H13D 109.3 . . ?
N1B C13B C14B 111.40(15) . . ?
H13C C13B H13D 108.0 . . ?
C14B C13B H13C 109.3 . . ?
C14B C13B H13D 109.3 . . ?
N4B C14B C13B 115.09(17) . . ?
N4B C14B C15B 122.77(19) . . ?
C15B C14B C13B 122.13(18) . . ?
C14B C15B H15B 120.6 . . ?
C16B C15B C14B 118.9(2) . . ?
C16B C15B H15B 120.6 . . ?
C15B C16B H16B 120.6 . . ?
C15B C16B C17B 118.7(2) . . ?
C17B C16B H16B 120.6 . . ?
C16B C17B H17B 120.7 . . ?
C18B C17B C16B 118.6(2) . . ?
C18B C17B H17B 120.7 . . ?
N4B C18B C17B 123.6(2) . . ?
N4B C18B H18B 118.2 . . ?
C17B C18B H18B 118.2 . . ?
O1B C19B C20B 115.63(16) . . ?
O1B C19B C26B 125.04(17) . . ?
C26B C19B C20B 119.30(17) . . ?
C21B C20B C19B 122.19(18) . . ?
C25B C20B C19B 118.94(17) . . ?
C25B C20B C21B 118.85(18) . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.04(19) . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B H22B 119.8 . . ?
C23B C22B C21B 120.43(19) . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B H23B 120.0 . . ?
C22B C23B C24B 119.96(19) . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0(2) . . ?
C25B C24B H24B 120.0 . . ?
C20B C25B H25B 119.7 . . ?
C24B C25B C20B 120.63(19) . . ?
C24B C25B H25B 119.7 . . ?
C19B C26B H26B 117.8 . . ?
C27B C26B C19B 124.45(17) . . ?
C27B C26B H26B 117.8 . . ?
O2B C27B C26B 124.86(17) . . ?
O2B C27B C28B 114.59(16) . . ?
C26B C27B C28B 120.54(16) . . ?
C29B C28B C27B 118.50(17) . . ?
C33B C28B C27B 122.25(17) . . ?
C33B C28B C29B 119.24(17) . . ?
C28B C29B H29B 119.8 . . ?
C30B C29B C28B 120.46(18) . . ?
C30B C29B H29B 119.8 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.06(18) . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 119.97(18) . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 119.8 . . ?
C31B C32B C33B 120.37(18) . . ?
C33B C32B H32B 119.8 . . ?
C28B C33B H33B 120.1 . . ?
C32B C33B C28B 119.89(17) . . ?
C32B C33B H33B 120.1 . . ?

_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_usu_lb12
_database_code_depnum_ccdc_archive 'CCDC 2010713'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;Unversity of Montana
United States of America
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2019-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H33 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C35 H33 Cl Cu N4 O6'
_chemical_formula_weight         704.64
_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                   12.8484(7)
_cell_length_b                   21.3956(12)
_cell_length_c                   12.5769(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.825(2)
_cell_angle_gamma                90
_cell_volume                     3162.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      3.087
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.6032
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0586 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8236. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            65958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6348
_reflns_number_total             7271
_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 (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 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         0.689
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.344
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.345
_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)+19.3391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1688
_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
2. Restrained distances
 Cl1A-O3A \\sim Cl1B-O3B
 with sigma of 0.02
 Cl1A-O4A \\sim Cl1B-O4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3B) = Uanis(O3A)
4. Others
 Sof(Cl1B)=Sof(O3B)=Sof(O4B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O3A)=Sof(O4A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C30(H30), C31(H31), C33(H33), C34(H34)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_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 0.63067(4) 0.30105(3) 0.45751(5) 0.01246(13) Uani 1 1 d . . . . .
O1 O 0.7108(3) 0.36019(14) 0.5799(3) 0.0152(6) Uani 1 1 d . . . . .
O2 O 0.4893(3) 0.31154(15) 0.4772(3) 0.0160(6) Uani 1 1 d . . . . .
N1 N 0.5516(3) 0.24320(18) 0.3165(3) 0.0166(8) Uani 1 1 d . . . . .
N2 N 0.7742(3) 0.27148(17) 0.4489(3) 0.0144(7) Uani 1 1 d . . . . .
N3 N 0.6552(4) 0.17725(19) 0.5437(4) 0.0230(9) Uani 1 1 d . . . . .
N4 N 0.5766(3) 0.36830(19) 0.3047(3) 0.0190(8) Uani 1 1 d . . . . .
C1 C 0.6369(4) 0.2280(2) 0.2678(4) 0.0146(9) Uani 1 1 d . . . . .
H1A H 0.6243 0.2557 0.2006 0.018 Uiso 1 1 calc R . . . .
H1B H 0.6253 0.1843 0.2393 0.018 Uiso 1 1 calc R . . . .
C2 C 0.7588(4) 0.2356(2) 0.3563(4) 0.0142(8) Uani 1 1 d . . . . .
C3 C 0.8501(4) 0.2098(2) 0.3391(4) 0.0175(9) Uani 1 1 d . . . . .
H3 H 0.8375 0.1845 0.2730 0.021 Uiso 1 1 calc R . . . .
C4 C 0.9593(4) 0.2214(2) 0.4195(4) 0.0214(10) Uani 1 1 d . . . . .
H4 H 1.0229 0.2045 0.4089 0.026 Uiso 1 1 calc R . . . .
C5 C 0.9752(4) 0.2581(2) 0.5164(4) 0.0198(10) Uani 1 1 d . . . . .
H5 H 1.0494 0.2662 0.5735 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8800(4) 0.2824(2) 0.5275(4) 0.0184(9) Uani 1 1 d . . . . .
H6 H 0.8902 0.3076 0.5931 0.022 Uiso 1 1 calc R . . . .
C7 C 0.5073(4) 0.1853(2) 0.3502(4) 0.0216(10) Uani 1 1 d . . . . .
H7A H 0.4682 0.1591 0.2805 0.026 Uiso 1 1 calc R . . . .
H7B H 0.4512 0.1968 0.3824 0.026 Uiso 1 1 calc R . . . .
C8 C 0.6029(5) 0.1486(2) 0.4395(4) 0.0227(10) Uani 1 1 d . . . . .
C9 C 0.6342(6) 0.0903(2) 0.4150(5) 0.0317(13) Uani 1 1 d . . . . .
H9 H 0.5962 0.0722 0.3402 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7218(6) 0.0587(3) 0.5012(6) 0.0409(16) Uani 1 1 d . . . . .
H10 H 0.7443 0.0184 0.4869 0.049 Uiso 1 1 calc R . . . .
C11 C 0.7756(6) 0.0867(3) 0.6079(5) 0.0388(15) Uani 1 1 d . . . . .
H11 H 0.8357 0.0661 0.6691 0.047 Uiso 1 1 calc R . . . .
C12 C 0.7402(5) 0.1457(2) 0.6242(5) 0.0278(12) Uani 1 1 d . . . . .
H12 H 0.7791 0.1650 0.6978 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4559(4) 0.2783(2) 0.2295(4) 0.0211(10) Uani 1 1 d . . . . .
H13A H 0.3929 0.2812 0.2555 0.025 Uiso 1 1 calc R . . . .
H13B H 0.4275 0.2556 0.1545 0.025 Uiso 1 1 calc R . . . .
C14 C 0.4925(4) 0.3431(2) 0.2126(4) 0.0200(10) Uani 1 1 d . . . . .
C15 C 0.4399(5) 0.3749(3) 0.1075(4) 0.0298(12) Uani 1 1 d . . . . .
H15 H 0.3799 0.3562 0.0434 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4775(7) 0.4341(3) 0.0991(5) 0.0445(18) Uani 1 1 d . . . . .
H16 H 0.4426 0.4570 0.0288 0.053 Uiso 1 1 calc R . . . .
C17 C 0.5658(6) 0.4604(3) 0.1928(5) 0.0378(15) Uani 1 1 d . . . . .
H17 H 0.5935 0.5009 0.1875 0.045 Uiso 1 1 calc R . . . .
C18 C 0.6130(5) 0.4259(2) 0.2948(5) 0.0258(11) Uani 1 1 d . . . . .
H18 H 0.6731 0.4437 0.3599 0.031 Uiso 1 1 calc R . . . .
C19 C 0.6595(4) 0.4068(2) 0.6015(4) 0.0140(8) Uani 1 1 d . . . . .
C20 C 0.7354(4) 0.4565(2) 0.6781(4) 0.0148(9) Uani 1 1 d . . . . .
C21 C 0.6930(4) 0.5089(2) 0.7137(4) 0.0208(10) Uani 1 1 d . . . . .
H21 H 0.6131 0.5154 0.6855 0.025 Uiso 1 1 calc R . . . .
C22 C 0.7670(5) 0.5515(2) 0.7901(4) 0.0254(11) Uani 1 1 d . . . . .
H22 H 0.7368 0.5871 0.8130 0.030 Uiso 1 1 calc R . . . .
C23 C 0.8831(5) 0.5438(2) 0.8335(5) 0.0283(12) Uani 1 1 d . . . . .
C24 C 0.9253(5) 0.4916(2) 0.7967(5) 0.0271(11) Uani 1 1 d . . . . .
H24 H 1.0052 0.4852 0.8257 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8534(4) 0.4493(2) 0.7196(4) 0.0207(10) Uani 1 1 d . . . . .
H25 H 0.8841 0.4148 0.6942 0.025 Uiso 1 1 calc R . . . .
C26 C 0.9611(6) 0.5908(3) 0.9180(6) 0.0452(17) Uani 1 1 d . . . . .
H26A H 0.9828 0.6228 0.8750 0.068 Uiso 1 1 calc GR . . . .
H26B H 1.0295 0.5695 0.9722 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.9216 0.6105 0.9615 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.5415(4) 0.4116(2) 0.5637(4) 0.0169(9) Uani 1 1 d . . . . .
H27 H 0.5117 0.4506 0.5744 0.020 Uiso 1 1 calc R . . . .
C28 C 0.4635(4) 0.3635(2) 0.5112(4) 0.0145(9) Uani 1 1 d . . . . .
C29 C 0.3418(4) 0.3717(2) 0.4941(4) 0.0165(9) Uani 1 1 d . . . . .
C30 C 0.2580(4) 0.3329(2) 0.4174(4) 0.0232(10) Uani 1 1 d . . . . .
H30 H 0.2790 0.2991 0.3813 0.028 Uiso 1 1 calc R . . . .
C31 C 0.1438(4) 0.3434(3) 0.3933(5) 0.0284(12) Uani 1 1 d . . . . .
H31 H 0.0876 0.3168 0.3404 0.034 Uiso 1 1 calc R . . . .
C32 C 0.1106(4) 0.3925(3) 0.4457(5) 0.0271(12) Uani 1 1 d . . . . .
C33 C 0.1957(5) 0.4295(3) 0.5262(5) 0.0299(12) Uani 1 1 d . . . . .
H33 H 0.1753 0.4622 0.5652 0.036 Uiso 1 1 calc R . . . .
C34 C 0.3094(4) 0.4191(2) 0.5499(5) 0.0234(10) Uani 1 1 d . . . . .
H34 H 0.3660 0.4447 0.6051 0.028 Uiso 1 1 calc R . . . .
C35 C -0.0123(4) 0.4077(3) 0.4185(6) 0.0379(15) Uani 1 1 d . . . . .
H35A H -0.0246 0.4072 0.4904 0.057 Uiso 1 1 calc GR . . . .
H35B H -0.0615 0.3765 0.3644 0.057 Uiso 1 1 calc GR . . . .
H35C H -0.0304 0.4493 0.3829 0.057 Uiso 1 1 calc GR . . . .
Cl1A Cl 0.1945(3) 0.14034(19) 0.3023(3) 0.0268(8) Uani 0.674(8) 1 d D . P A 1
O3A O 0.2303(6) 0.1905(3) 0.2436(7) 0.0550(19) Uani 0.674(8) 1 d D . P A 1
O4A O 0.2003(7) 0.1659(5) 0.4095(6) 0.069(3) Uani 0.674(8) 1 d D . P A 1
O5A O 0.2771(4) 0.0925(2) 0.3200(4) 0.0512(13) Uani 1 1 d . . . . .
O6A O 0.0830(4) 0.1204(4) 0.2212(5) 0.085(2) Uani 1 1 d . . . . .
Cl1B Cl 0.1766(7) 0.1166(4) 0.3066(6) 0.0272(14) Uani 0.326(8) 1 d D . P A 2
O3B O 0.1958(14) 0.1866(7) 0.3123(16) 0.0550(19) Uani 0.326(8) 1 d D . P A 2
O4B O 0.1645(9) 0.1047(7) 0.4106(8) 0.032(3) Uani 0.326(8) 1 d D . 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
Cu1 O1 1.937(3) . ?
Cu1 O2 1.943(3) . ?
Cu1 N1 2.062(4) . ?
Cu1 N2 1.994(4) . ?
Cu1 N4 2.274(4) . ?
O1 C19 1.283(5) . ?
O2 C28 1.282(5) . ?
N1 C1 1.492(6) . ?
N1 C7 1.493(6) . ?
N1 C13 1.478(6) . ?
N2 C2 1.342(6) . ?
N2 C6 1.339(6) . ?
N3 C8 1.355(6) . ?
N3 C12 1.334(7) . ?
N4 C14 1.338(6) . ?
N4 C18 1.341(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(6) . ?
C2 C3 1.390(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(7) . ?
C8 C9 1.383(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.506(7) . ?
C14 C15 1.395(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.502(6) . ?
C19 C27 1.397(6) . ?
C20 C21 1.397(6) . ?
C20 C25 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(8) . ?
C23 C24 1.400(8) . ?
C23 C26 1.511(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(7) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.400(6) . ?
C28 C29 1.500(6) . ?
C29 C30 1.393(7) . ?
C29 C34 1.390(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(8) . ?
C32 C33 1.398(8) . ?
C32 C35 1.510(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(7) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cl1A O3A 1.477(8) . ?
Cl1A O4A 1.429(7) . ?
Cl1A O5A 1.425(6) . ?
Cl1A O6A 1.447(6) . ?
O5A Cl1B 1.338(9) . ?
O6A Cl1B 1.250(9) . ?
Cl1B O3B 1.515(14) . ?
Cl1B O4B 1.401(11) . ?

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
O1 Cu1 O2 92.71(13) . . ?
O1 Cu1 N1 174.11(14) . . ?
O1 Cu1 N2 92.51(14) . . ?
O1 Cu1 N4 98.13(14) . . ?
O2 Cu1 N1 91.01(14) . . ?
O2 Cu1 N2 167.58(14) . . ?
O2 Cu1 N4 93.03(14) . . ?
N1 Cu1 N4 77.10(15) . . ?
N2 Cu1 N1 84.75(15) . . ?
N2 Cu1 N4 97.37(15) . . ?
C19 O1 Cu1 121.4(3) . . ?
C28 O2 Cu1 121.6(3) . . ?
C1 N1 Cu1 107.2(3) . . ?
C1 N1 C7 111.3(4) . . ?
C7 N1 Cu1 111.5(3) . . ?
C13 N1 Cu1 107.8(3) . . ?
C13 N1 C1 109.6(4) . . ?
C13 N1 C7 109.5(4) . . ?
C2 N2 Cu1 114.4(3) . . ?
C6 N2 Cu1 126.2(3) . . ?
C6 N2 C2 119.4(4) . . ?
C12 N3 C8 116.1(4) . . ?
C14 N4 Cu1 109.9(3) . . ?
C14 N4 C18 118.7(4) . . ?
C18 N4 Cu1 131.4(4) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 112.8(3) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N2 C2 C1 116.4(4) . . ?
N2 C2 C3 121.6(4) . . ?
C3 C2 C1 121.9(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.3(4) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 C8 110.8(4) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N3 C8 C7 114.9(4) . . ?
N3 C8 C9 123.3(5) . . ?
C9 C8 C7 121.8(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(6) . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 124.5(5) . . ?
N3 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
N1 C13 C14 111.0(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N4 C14 C13 116.0(4) . . ?
N4 C14 C15 122.4(5) . . ?
C15 C14 C13 121.6(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.1(6) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(6) . . ?
C18 C17 H17 120.9 . . ?
N4 C18 C17 122.4(6) . . ?
N4 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
O1 C19 C20 115.5(4) . . ?
O1 C19 C27 124.4(4) . . ?
C27 C19 C20 120.1(4) . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 C25 118.3(4) . . ?
C25 C20 C19 119.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 C26 120.3(5) . . ?
C24 C23 C26 121.8(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 117.4 . . ?
C19 C27 C28 125.3(4) . . ?
C28 C27 H27 117.4 . . ?
O2 C28 C27 124.2(4) . . ?
O2 C28 C29 116.6(4) . . ?
C27 C28 C29 119.2(4) . . ?
C30 C29 C28 120.0(4) . . ?
C34 C29 C28 121.4(4) . . ?
C34 C29 C30 118.6(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 118.0(5) . . ?
C31 C32 C35 123.2(5) . . ?
C33 C32 C35 118.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 120.9(5) . . ?
C33 C34 H34 119.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4A Cl1A O3A 106.6(6) . . ?
O4A Cl1A O6A 115.9(5) . . ?
O5A Cl1A O3A 103.7(4) . . ?
O5A Cl1A O4A 112.1(4) . . ?
O5A Cl1A O6A 111.2(5) . . ?
O6A Cl1A O3A 106.3(4) . . ?
O5A Cl1B O3B 104.1(9) . . ?
O5A Cl1B O4B 106.2(7) . . ?
O6A Cl1B O5A 132.7(7) . . ?
O6A Cl1B O3B 93.3(9) . . ?
O6A Cl1B O4B 112.6(7) . . ?
O4B Cl1B O3B 102.4(11) . . ?

_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_usu_lb1
_database_code_depnum_ccdc_archive 'CCDC 2010716'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;Unversity of Montana
United States of America
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H18 Cl1 Cu1 N4), C2 H3 Cl3 Li1 N1 O12'
_chemical_formula_sum            'C38 H39 Cl5 Cu2 Li N9 O12'
_chemical_formula_weight         1125.06
_chemical_absolute_configuration .
_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'
Li Li -0.0003 0.0001 '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      trigonal
_space_group_IT_number           158
_space_group_name_H-M_alt        'P 3 c 1'
_space_group_name_Hall           'P 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'

_cell_length_a                   12.6221(10)
_cell_length_b                   12.6221(10)
_cell_length_c                   16.3066(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2249.9(4)
_cell_formula_units_Z            1.99998
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.451
_cell_measurement_theta_min      3.117
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.7030
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1503 before and 0.0767 after correction. The Ratio of minimum to maximum transmission is 0.9078. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prisim
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25011
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.117
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3101
_reflns_number_total             3427
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.671
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.023
_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)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(2)
 0.09(2)
2. 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
3. Others
 Fixed Sof: H2CA(0.33333) H2CB(0.33333) H2CC(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C6B(H6BA,H6BB)
4.b Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C1A(H1A), C2B(H2B), C2A(H2A), C4A(H4A), C4B(H4B), C3B(H3B), C3A(H3A)
4.c Idealised Me refined as rotating group:
 C2C(H2CA,H2CB,H2CC)
;
_atom_sites_solution_hydrogens   geom
_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
Cu1B Cu 1.0000 1.0000 0.71283(4) 0.0111(2) Uani 1 3 d S T P . .
Cu1A Cu 0.6667 0.3333 0.66932(5) 0.0138(2) Uani 1 3 d S T P . .
Cl1A Cl 0.6667 0.3333 0.80631(14) 0.0276(6) Uani 1 3 d S T P . .
Cl1B Cl 1.0000 1.0000 0.57557(12) 0.0173(5) Uani 1 3 d S T P . .
Cl1C Cl 0.56511(9) 0.91288(9) 0.95209(9) 0.0228(2) Uani 1 1 d . . . . .
N1A N 0.8160(3) 0.5034(3) 0.6490(2) 0.0153(7) Uani 1 1 d . . . . .
N1B N 0.8334(3) 0.8439(3) 0.7321(2) 0.0118(6) Uani 1 1 d . . . . .
N2B N 1.0000 1.0000 0.8397(5) 0.0118(15) Uani 1 3 d S T P . .
N2A N 0.6667 0.3333 0.5445(5) 0.0146(16) Uani 1 3 d S T P . .
O3C O 0.6779(3) 0.9558(4) 0.9919(2) 0.0442(9) Uani 1 1 d . . . . .
O1C O 0.4943(3) 0.7794(3) 0.9605(2) 0.0344(8) Uani 1 1 d . . . . .
C1B C 0.7668(4) 0.7579(4) 0.6773(3) 0.0159(8) Uani 1 1 d . . . . .
H1B H 0.7974 0.7648 0.6231 0.019 Uiso 1 1 calc R . . . .
C1A C 0.9066(4) 0.5729(4) 0.7035(3) 0.0184(9) Uani 1 1 d . . . . .
H1A H 0.8999 0.5464 0.7587 0.022 Uiso 1 1 calc R . . . .
N1C N 0.3333 0.6667 0.7906(6) 0.0322(18) Uani 1 3 d S T P . .
C5B C 0.7911(3) 0.8342(3) 0.8095(2) 0.0143(7) Uani 1 1 d . . . . .
C2B C 0.6535(4) 0.6582(4) 0.6972(3) 0.0202(9) Uani 1 1 d . . . . .
H2B H 0.6060 0.5991 0.6568 0.024 Uiso 1 1 calc R . . . .
C2A C 1.0085(4) 0.6817(4) 0.6794(3) 0.0253(10) Uani 1 1 d . . . . .
H2A H 1.0723 0.7275 0.7175 0.030 Uiso 1 1 calc R . . . .
C4A C 0.9230(4) 0.6532(4) 0.5447(3) 0.0219(9) Uani 1 1 d . . . . .
H4A H 0.9260 0.6803 0.4899 0.026 Uiso 1 1 calc R . . . .
C5A C 0.8255(4) 0.5435(3) 0.5718(2) 0.0157(8) Uani 1 1 d . . . . .
C4B C 0.6806(4) 0.7358(4) 0.8339(3) 0.0174(8) Uani 1 1 d . . . . .
H4B H 0.6529 0.7295 0.8888 0.021 Uiso 1 1 calc R . . . .
C6A C 0.7205(3) 0.4623(4) 0.5164(3) 0.0159(8) Uani 1 1 d . . . . .
H6AA H 0.6577 0.4873 0.5180 0.019 Uiso 1 1 calc R . . . .
H6AB H 0.7499 0.4699 0.4592 0.019 Uiso 1 1 calc R . . . .
O2C O 0.5864(4) 0.9404(4) 0.8658(3) 0.0519(11) Uani 1 1 d . . . . .
C3B C 0.6110(4) 0.6465(4) 0.7766(3) 0.0214(8) Uani 1 1 d . . . . .
H3B H 0.5349 0.5779 0.7919 0.026 Uiso 1 1 calc R . . . .
C3A C 1.0168(4) 0.7230(4) 0.6003(3) 0.0256(9) Uani 1 1 d . . . . .
H3A H 1.0855 0.7981 0.5836 0.031 Uiso 1 1 calc R . . . .
C6B C 0.8708(4) 0.9406(3) 0.8657(2) 0.0148(8) Uani 1 1 d . . . . .
H6BA H 0.8426 1.0010 0.8644 0.018 Uiso 1 1 calc R . . . .
H6BB H 0.8632 0.9107 0.9227 0.018 Uiso 1 1 calc R . . . .
O4C O 0.4974(4) 0.9632(4) 0.9860(4) 0.0649(15) Uani 1 1 d . . . . .
C1C C 0.3333 0.6667 0.7191(8) 0.037(2) Uani 1 3 d S T P . .
C2C C 0.3333 0.6667 0.6341(9) 0.070(5) Uani 1 3 d S T P . .
H2CA H 0.2533 0.6503 0.6141 0.104 Uiso 0.3333 1 calc GR . . A -1
H2CB H 0.3497 0.6030 0.6141 0.104 Uiso 0.3333 1 calc GR . . A -1
H2CC H 0.3970 0.7467 0.6141 0.104 Uiso 0.3333 1 calc GR . . A -1
Li1C Li 0.3333 0.6667 0.9147(10) 0.031(4) Uani 1 3 d S T P . .


_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
Cu1B Cl1B 2.238(2) . ?
Cu1B N1B 2.063(3) 3_675 ?
Cu1B N1B 2.063(3) . ?
Cu1B N1B 2.063(3) 2_765 ?
Cu1B N2B 2.068(7) . ?
Cu1A Cl1A 2.234(2) . ?
Cu1A N1A 2.055(3) 2_655 ?
Cu1A N1A 2.055(4) . ?
Cu1A N1A 2.055(3) 3_665 ?
Cu1A N2A 2.035(8) . ?
Cl1C O3C 1.404(4) . ?
Cl1C O1C 1.466(4) . ?
Cl1C O2C 1.443(4) . ?
Cl1C O4C 1.409(4) . ?
N1A C1A 1.365(5) . ?
N1A C5A 1.340(5) . ?
N1B C1B 1.331(5) . ?
N1B C5B 1.352(5) . ?
N2B C6B 1.476(4) 3_675 ?
N2B C6B 1.476(4) . ?
N2B C6B 1.476(4) 2_765 ?
N2A C6A 1.489(5) 3_665 ?
N2A C6A 1.489(5) 2_655 ?
N2A C6A 1.489(5) . ?
O1C Li1C 1.954(7) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.391(6) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.389(6) . ?
N1C C1C 1.165(14) . ?
N1C Li1C 2.024(17) . ?
C5B C4B 1.384(5) . ?
C5B C6B 1.518(5) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.381(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.376(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.388(6) . ?
C4A C3A 1.398(7) . ?
C5A C6A 1.505(5) . ?
C4B H4B 0.9500 . ?
C4B C3B 1.387(6) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C3B H3B 0.9500 . ?
C3A H3A 0.9500 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C1C C2C 1.39(2) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
Li1C O1C 1.954(7) 3_565 ?
Li1C O1C 1.954(7) 2_665 ?

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
N1B Cu1B Cl1B 98.75(9) 3_675 . ?
N1B Cu1B Cl1B 98.75(9) . . ?
N1B Cu1B Cl1B 98.75(9) 2_765 . ?
N1B Cu1B N1B 117.73(5) . 2_765 ?
N1B Cu1B N1B 117.73(5) 3_675 2_765 ?
N1B Cu1B N1B 117.73(5) . 3_675 ?
N1B Cu1B N2B 81.25(9) . . ?
N1B Cu1B N2B 81.25(9) 2_765 . ?
N1B Cu1B N2B 81.25(9) 3_675 . ?
N2B Cu1B Cl1B 180.0 . . ?
N1A Cu1A Cl1A 99.26(10) 3_665 . ?
N1A Cu1A Cl1A 99.26(10) 2_655 . ?
N1A Cu1A Cl1A 99.26(10) . . ?
N1A Cu1A N1A 117.46(5) 3_665 2_655 ?
N1A Cu1A N1A 117.46(5) 3_665 . ?
N1A Cu1A N1A 117.46(5) . 2_655 ?
N2A Cu1A Cl1A 180.0 . . ?
N2A Cu1A N1A 80.74(10) . 2_655 ?
N2A Cu1A N1A 80.74(10) . . ?
N2A Cu1A N1A 80.74(10) . 3_665 ?
O3C Cl1C O1C 108.6(2) . . ?
O3C Cl1C O2C 109.1(2) . . ?
O3C Cl1C O4C 111.8(3) . . ?
O2C Cl1C O1C 107.5(2) . . ?
O4C Cl1C O1C 108.8(3) . . ?
O4C Cl1C O2C 110.9(3) . . ?
C1A N1A Cu1A 127.1(3) . . ?
C5A N1A Cu1A 114.0(3) . . ?
C5A N1A C1A 118.8(4) . . ?
C1B N1B Cu1B 127.1(3) . . ?
C1B N1B C5B 119.5(3) . . ?
C5B N1B Cu1B 113.3(2) . . ?
C6B N2B Cu1B 106.7(3) 3_675 . ?
C6B N2B Cu1B 106.7(3) . . ?
C6B N2B Cu1B 106.7(3) 2_765 . ?
C6B N2B C6B 112.1(3) 3_675 2_765 ?
C6B N2B C6B 112.1(3) 2_765 . ?
C6B N2B C6B 112.1(3) 3_675 . ?
C6A N2A Cu1A 107.9(3) 2_655 . ?
C6A N2A Cu1A 107.9(3) 3_665 . ?
C6A N2A Cu1A 107.9(3) . . ?
C6A N2A C6A 111.0(3) 3_665 . ?
C6A N2A C6A 111.0(3) . 2_655 ?
C6A N2A C6A 111.0(3) 3_665 2_655 ?
Cl1C O1C Li1C 128.0(3) . . ?
N1B C1B H1B 119.1 . . ?
N1B C1B C2B 121.7(4) . . ?
C2B C1B H1B 119.1 . . ?
N1A C1A H1A 119.5 . . ?
N1A C1A C2A 121.0(4) . . ?
C2A C1A H1A 119.5 . . ?
C1C N1C Li1C 180.0 . . ?
N1B C5B C4B 121.6(4) . . ?
N1B C5B C6B 115.2(3) . . ?
C4B C5B C6B 123.1(3) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B C1B 119.0(4) . . ?
C3B C2B H2B 120.5 . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.8(4) . . ?
C3A C2A H2A 120.1 . . ?
C5A C4A H4A 121.0 . . ?
C5A C4A C3A 118.1(4) . . ?
C3A C4A H4A 121.0 . . ?
N1A C5A C4A 122.9(4) . . ?
N1A C5A C6A 115.2(3) . . ?
C4A C5A C6A 121.9(4) . . ?
C5B C4B H4B 120.6 . . ?
C5B C4B C3B 118.7(4) . . ?
C3B C4B H4B 120.6 . . ?
N2A C6A C5A 108.9(4) . . ?
N2A C6A H6AA 109.9 . . ?
N2A C6A H6AB 109.9 . . ?
C5A C6A H6AA 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
C2B C3B C4B 119.4(4) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C2A C3A C4A 119.3(4) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
N2B C6B C5B 110.5(3) . . ?
N2B C6B H6BA 109.5 . . ?
N2B C6B H6BB 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
N1C C1C C2C 180.0 . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O1C Li1C O1C 106.3(5) 2_665 . ?
O1C Li1C O1C 106.3(5) 2_665 3_565 ?
O1C Li1C O1C 106.3(5) . 3_565 ?
O1C Li1C N1C 112.5(5) 2_665 . ?
O1C Li1C N1C 112.5(5) 3_565 . ?
O1C Li1C N1C 112.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(2)
2 0.09(2)

####################################################################### 
# 
# 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_je13r2
_database_code_depnum_ccdc_archive 'CCDC 2038517'
loop_
_audit_author_name
_audit_author_address
'Stephen N. Anderson'
;Utah State University
United States of America
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
?
?
?
lisa.berreau@usu.edu
_chemical_name_common            ?
_chemical_name_systematic        "[(TPA)Cu(4'-Cl-PhC(O)CHC(O)4'-Cl-Ph)]ClO4"
_chemical_formula_moiety         '2(C33 H27 Cl2 Cu N4 O2), 2(Cl O4)'
_chemical_formula_sum            'C66 H54 Cl6 Cu2 N8 O12'
_chemical_formula_weight         1490.95
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu2 C66 O12 Cl6 N6 H54'
_chemical_oxdiff_usercomment     'TPA Cu Dichlorodiketonate'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4169(3)
_cell_length_b                   21.7754(5)
_cell_length_c                   12.5537(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.723(4)
_cell_angle_gamma                90
_cell_volume                     3107.49(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15648
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5730
_cell_measurement_theta_min      1.8130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 2 0.2585
1 -1 -2 0.4836
1 -2 0 0.0929
-1 2 0 0.0800
1 -2 1 0.1890
-1 2 -1 0.2720
-1 2 1 0.1795
0 1 -2 0.4327
0 1 -1 0.4089
0 2 -1 0.3392
0 -2 1 0.2042
0 -1 0 0.0521
0 1 0 0.0616
0 -2 -1 0.3298
0 2 1 0.1889
-1 -2 2 0.2448
-1 -2 1 0.1962
0 1 1 0.2223
0 -1 -1 0.4101
-1 -2 0 0.0854
1 2 0 0.0986
1 2 1 0.1770
-1 -2 -1 0.2520
-2 -1 2 0.2357
1 1 0 0.1142
-2 1 1 0.1735
2 -1 0 0.1223
-2 1 0 0.0933
-2 1 -1 0.2175
1 1 -1 0.3783
2 2 -1 0.2430
-2 1 2 0.2201

_exptl_crystal_preparation       'See SI of literature article'
_exptl_crystal_recrystallization_method 'Vapor diffusion of Et2O into CH2Cl2'
_exptl_crystal_size_max          0.777
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.114
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9974 0.9827 1.9906 0.0064 -0.0313 0.1133
0.9974 -0.9827 -1.9906 -0.0064 0.0313 -0.1133
0.9978 -1.9867 -0.0023 0.0154 0.0884 -0.0020
-0.9978 1.9867 0.0023 -0.0154 -0.0884 0.0020
0.9972 -1.9908 0.9928 0.0135 0.1074 0.0564
-0.9972 1.9908 -0.9928 -0.0135 -0.1074 -0.0564
-0.9984 1.9827 0.9974 -0.0173 -0.0695 0.0604
-0.0004 1.0040 -1.9883 -0.0218 -0.0571 -0.1113
-0.0009 1.0000 -0.9932 -0.0237 -0.0382 -0.0529
-0.0024 1.9959 -0.9913 -0.0492 -0.0573 -0.0475
0.0024 -1.9959 0.9913 0.0492 0.0573 0.0475
0.0015 -0.9959 -0.0019 0.0255 0.0192 -0.0054
-0.0015 0.9959 0.0019 -0.0255 -0.0192 0.0054
0.0035 -1.9877 -0.9990 0.0530 0.0194 -0.0693
-0.0035 1.9877 0.9990 -0.0530 -0.0194 0.0693
-0.9931 -2.0050 1.9848 0.0830 0.0263 0.0970
-0.9925 -2.0009 0.9897 0.0849 0.0073 0.0386
-0.0020 0.9918 0.9970 -0.0274 -0.0002 0.0638
0.0020 -0.9918 -0.9970 0.0274 0.0002 -0.0638
-0.9920 -1.9968 -0.0054 0.0868 -0.0117 -0.0198
0.9920 1.9968 0.0054 -0.0868 0.0117 0.0198
0.9914 1.9928 1.0005 -0.0887 0.0306 0.0782
-0.9914 -1.9928 -1.0005 0.0887 -0.0306 -0.0782
-1.9894 -1.0141 1.9852 0.0932 -0.0430 0.0935
0.9934 1.0009 0.0035 -0.0613 0.0308 0.0144
-1.9918 0.9817 0.9940 0.0440 -0.1003 0.0460
1.9912 -0.9858 0.0012 -0.0459 0.1193 0.0124
-1.9912 0.9858 -0.0012 0.0459 -0.1193 -0.0124
-1.9907 0.9899 -0.9963 0.0478 -0.1382 -0.0708
0.9940 1.0050 -0.9916 -0.0594 0.0119 -0.0440
1.9874 2.0059 -0.9882 -0.1207 0.0427 -0.0296
-1.9923 0.9777 1.9891 0.0421 -0.0814 0.1044

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64796
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.747
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 100.00   0.50   11.70    --   20.00  54.00 -61.61  142
  2  ω    -74.00  54.00   0.50   11.70    --   20.00  54.00  72.27  256
  3  ω     67.00 109.00   0.50   11.70    --   20.00  54.00  72.27   84
  4  ω    -74.00  11.00   0.50   11.70    --   20.00  54.00  30.00  170
  5  ω     65.00  91.00   0.50   11.70    --   20.00  54.00  30.00   52
  6  ω    -70.00 -38.00   0.50   11.70    --   20.00  54.00-180.00   64
  7  ω    -13.00  14.00   0.50   11.70    --   20.00  54.00-180.00   54
  8  ω     59.00  84.00   0.50   11.70    --   20.00  54.00-180.00   50
  9  ω    -70.00 -22.00   0.50   11.70    --   20.00  54.00-120.00   96
 10  ω    -17.00  49.00   0.50   11.70    --   20.00  54.00-120.00  132
 11  ω     69.00 101.00   0.50   11.70    --   20.00  54.00-120.00   64
 12  ω    -40.00 -15.00   0.50   11.70    --   20.00  54.00   0.00   50
 13  ω    -72.00  -5.00   0.50   11.70    --   20.00  54.00 150.00  134
 14  ω      1.00  51.00   0.50   11.70    --   20.00  54.00 150.00  100
 15  ω    -64.00 -11.00   0.50   11.70    --   20.00  54.00 -90.00  106
 16  ω     22.00  52.00   0.50   11.70    --   20.00  54.00 -90.00   60
 17  ω    -70.00  84.00   0.50   11.70    --   20.00  54.00 -30.00  308
 18  ω    -61.00  52.00   0.50   11.70    --   20.00  54.00  90.00  226
 19  ω    -70.00 -45.00   0.50   11.70    --   20.00  54.00-150.00   50
 20  ω      4.00  42.00   0.50   11.70    --   20.00  54.00-150.00   76
 21  ω    -68.00 -41.00   0.50   11.70    --   20.00  54.00 -61.61   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357802000
_diffrn_orient_matrix_UB_12      -0.0257038000
_diffrn_orient_matrix_UB_13      -0.0020298000
_diffrn_orient_matrix_UB_21      0.0503657000
_diffrn_orient_matrix_UB_22      -0.0192334000
_diffrn_orient_matrix_UB_23      0.0190021000
_diffrn_orient_matrix_UB_31      0.0088533000
_diffrn_orient_matrix_UB_32      0.0053697000
_diffrn_orient_matrix_UB_33      0.0587077000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          N/A
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                15300
_reflns_number_total             18046
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.519(11)
_refine_ls_extinction_coef       0.0024(5)
_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   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         18046
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          
'Absolute structure refinement was used in Olex2 with the Twin Law being (-1, 0, 0, 0, -1, 0, 0, 0, -1) with a BASF value of 0.519(11). A solvent mask was also used in Olex2 with the solvent r = 1.2 and truncation = 1.2.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.481(11)
 0.519(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7A(H7Aa,H7Ab), C13B(H13a,H13b), C1A(H1Aa,H1Ab), C7B(H7Ba,H7Bb), C13A(H13c,
 H13d), C1B(H1Ba,H1Bb)
3.b Aromatic/amide H refined with riding coordinates:
 C29A(H29A), C6B(H6B), C12A(H12A), C32A(H32A), C25B(H25B), C26A(H26A),
 C25A(H25A), C22A(H22A), C5B(H5B), C4A(H4A), C9A(H9A), C12B(H12B), C32B(H32B),
 C18A(H18A), C15B(H15B), C3A(H3A), C29B(H29B), C10A(H10A), C26B(H26B),
 C17B(H17B), C33A(H33A), C24A(H24A), C15A(H15A), C16A(H16A), C21A(H21A),
 C9B(H9B), C11B(H11B), C30B(H30B), C24B(H24B), C18B(H18B), C5A(H5A), C17A(H17A),
  C10B(H10B), C16B(H16B), C6A(H6A), C22B(H22B), C21B(H21B), C30A(H30A),
 C11A(H11A), C33B(H33B), C4B(H4B), C3B(H3B)
;
_atom_sites_solution_hydrogens   geom
_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
Cu1B Cu 0.37444(4) 0.45344(2) 0.79901(4) 0.01452(12) Uani 1 1 d . . . . .
Cu1A Cu 0.38285(4) 0.55753(2) 0.30116(4) 0.01403(12) Uani 1 1 d . . . . .
Cl3A Cl 0.82123(9) 0.37840(6) 0.44328(10) 0.0223(2) Uani 1 1 d . . . . .
Cl3B Cl 0.80251(9) 0.60295(6) 0.95409(10) 0.0237(2) Uani 1 1 d . . . . .
Cl2B Cl 1.06794(9) 0.35528(6) 0.87272(11) 0.0274(3) Uani 1 1 d . . . . .
Cl2A Cl 1.05823(9) 0.66146(6) 0.32908(11) 0.0280(3) Uani 1 1 d . . . . .
Cl1A Cl 0.00712(11) 0.83835(6) -0.17277(12) 0.0331(3) Uani 1 1 d . . . . .
Cl1B Cl 0.04798(11) 0.16166(7) 0.32628(14) 0.0391(3) Uani 1 1 d . . . . .
O1A O 0.2984(3) 0.61259(14) 0.1748(3) 0.0163(6) Uani 1 1 d . . . . .
O1B O 0.2989(3) 0.39443(14) 0.6776(3) 0.0165(6) Uani 1 1 d . . . . .
O2A O 0.5296(3) 0.57039(15) 0.2829(3) 0.0177(6) Uani 1 1 d . . . . .
O2B O 0.5247(3) 0.44404(15) 0.7859(3) 0.0177(6) Uani 1 1 d . . . . .
O4A O 0.7202(3) 0.35331(17) 0.4546(4) 0.0301(8) Uani 1 1 d . . . . .
O3B O 0.7744(3) 0.57353(18) 0.8438(3) 0.0350(9) Uani 1 1 d . . . . .
N1B N 0.4488(3) 0.51196(17) 0.9365(3) 0.0158(7) Uani 1 1 d . . . . .
O5B O 0.7752(3) 0.56241(18) 1.0301(3) 0.0322(8) Uani 1 1 d . . . . .
N2B N 0.2238(3) 0.48251(17) 0.8005(3) 0.0146(7) Uani 1 1 d . . . . .
O5A O 0.9244(3) 0.3702(2) 0.5485(3) 0.0358(9) Uani 1 1 d . . . . .
N2A N 0.2364(3) 0.52494(16) 0.3078(3) 0.0145(7) Uani 1 1 d . . . . .
O6B O 0.7337(4) 0.65797(18) 0.9367(3) 0.0388(10) Uani 1 1 d . . . . .
N4A N 0.3761(3) 0.43728(17) 0.2307(3) 0.0181(7) Uani 1 1 d . . . . .
N1A N 0.4671(3) 0.50616(17) 0.4492(3) 0.0136(7) Uani 1 1 d . . . . .
N4B N 0.3413(3) 0.57604(17) 0.7061(3) 0.0175(7) Uani 1 1 d . . . . .
N3A N 0.4234(3) 0.62857(18) 0.4438(3) 0.0172(7) Uani 1 1 d . . . . .
N3B N 0.4312(3) 0.38894(17) 0.9531(3) 0.0171(7) Uani 1 1 d . . . . .
O3A O 0.8373(4) 0.3482(2) 0.3489(3) 0.0470(12) Uani 1 1 d . . . . .
C29A C 0.7645(4) 0.5911(2) 0.3361(4) 0.0209(9) Uani 1 1 d . . . . .
H29A H 0.743901 0.558933 0.373019 0.025 Uiso 1 1 calc R U . . .
C7A C 0.5578(4) 0.5456(2) 0.5352(4) 0.0183(9) Uani 1 1 d . . . . .
H7AA H 0.623382 0.550600 0.512628 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.586843 0.526048 0.610930 0.022 Uiso 1 1 calc R U . . .
O6A O 0.8018(4) 0.44221(19) 0.4176(5) 0.0508(13) Uani 1 1 d . . . . .
C19B C 0.3552(4) 0.34866(19) 0.6589(4) 0.0139(8) Uani 1 1 d . . . . .
C6B C 0.1157(4) 0.4716(2) 0.7179(4) 0.0189(9) Uani 1 1 d . . . . .
H6B H 0.108203 0.446419 0.655476 0.023 Uiso 1 1 calc R U . . .
C28B C 0.6816(4) 0.3857(2) 0.7783(4) 0.0156(8) Uani 1 1 d . . . . .
C27B C 0.5549(4) 0.3931(2) 0.7551(4) 0.0155(8) Uani 1 1 d . . . . .
C13B C 0.4920(4) 0.5693(2) 0.9001(4) 0.0179(8) Uani 1 1 d . . . . .
H13A H 0.549638 0.558510 0.869190 0.022 Uiso 1 1 calc R U . . .
H13B H 0.530236 0.595449 0.967390 0.022 Uiso 1 1 calc R U . . .
C12A C 0.3751(4) 0.6838(2) 0.4444(4) 0.0202(9) Uani 1 1 d . . . . .
H12A H 0.316497 0.698105 0.375736 0.024 Uiso 1 1 calc R U . . .
C19A C 0.3477(4) 0.6594(2) 0.1513(4) 0.0149(8) Uani 1 1 d . . . . .
C32A C 0.8272(4) 0.6851(2) 0.2217(4) 0.0228(10) Uani 1 1 d . . . . .
H32A H 0.848344 0.715985 0.182622 0.027 Uiso 1 1 calc R U . . .
C27A C 0.5528(4) 0.6202(2) 0.2435(4) 0.0156(8) Uani 1 1 d . . . . .
C25B C 0.3279(4) 0.2486(2) 0.5492(4) 0.0188(9) Uani 1 1 d . . . . .
H25B H 0.409049 0.243245 0.579237 0.023 Uiso 1 1 calc R U . . .
C26A C 0.4688(3) 0.6661(2) 0.1872(4) 0.0158(8) Uani 1 1 d . . . . .
H26A H 0.496311 0.703588 0.173094 0.019 Uiso 1 1 calc R U . . .
C25A C 0.1452(4) 0.6990(2) 0.0439(4) 0.0175(8) Uani 1 1 d . . . . .
H25A H 0.118535 0.666130 0.073898 0.021 Uiso 1 1 calc R U . . .
C1A C 0.3761(3) 0.4881(2) 0.4944(4) 0.0155(8) Uani 1 1 d . . . . .
H1AA H 0.393017 0.446974 0.526519 0.019 Uiso 1 1 calc R U . . .
H1AB H 0.381099 0.515826 0.556738 0.019 Uiso 1 1 calc R U . . .
C20A C 0.2658(4) 0.7068(2) 0.0770(4) 0.0146(8) Uani 1 1 d . . . . .
C8A C 0.5081(4) 0.6074(2) 0.5427(4) 0.0170(8) Uani 1 1 d . . . . .
C31B C 0.9188(4) 0.3683(2) 0.8352(4) 0.0204(9) Uani 1 1 d . . . . .
C20B C 0.2808(4) 0.2998(2) 0.5827(4) 0.0162(8) Uani 1 1 d . . . . .
C23B C 0.1346(4) 0.2144(2) 0.4268(4) 0.0229(9) Uani 1 1 d . . . . .
C22A C 0.2249(4) 0.7988(2) -0.0411(4) 0.0200(9) Uani 1 1 d . . . . .
H22A H 0.250658 0.832812 -0.069246 0.024 Uiso 1 1 calc R U . . .
C5B C 0.0158(4) 0.4965(2) 0.7228(4) 0.0201(9) Uani 1 1 d . . . . .
H5B H -0.057894 0.488601 0.664339 0.024 Uiso 1 1 calc R U . . .
O4B O 0.9252(3) 0.6169(2) 1.0055(4) 0.0526(13) Uani 1 1 d . . . . .
C4A C 0.0494(4) 0.4666(2) 0.3309(4) 0.0205(9) Uani 1 1 d . . . . .
H4A H -0.013735 0.447201 0.338806 0.025 Uiso 1 1 calc R U . . .
C9A C 0.5471(4) 0.6415(2) 0.6454(4) 0.0227(10) Uani 1 1 d . . . . .
H9A H 0.605703 0.626503 0.713387 0.027 Uiso 1 1 calc R U . . .
C2A C 0.2539(4) 0.4898(2) 0.4018(4) 0.0153(8) Uani 1 1 d . . . . .
C12B C 0.4003(4) 0.3314(2) 0.9651(4) 0.0204(9) Uani 1 1 d . . . . .
H12B H 0.339393 0.313217 0.902710 0.025 Uiso 1 1 calc R U . . .
C14A C 0.4329(4) 0.4117(2) 0.3363(4) 0.0172(8) Uani 1 1 d . . . . .
C32B C 0.8841(4) 0.4145(2) 0.8893(4) 0.0214(9) Uani 1 1 d . . . . .
H32B H 0.939517 0.439510 0.944357 0.026 Uiso 1 1 calc R U . . .
C18A C 0.2907(4) 0.4043(2) 0.1514(4) 0.0208(9) Uani 1 1 d . . . . .
H18A H 0.250298 0.421471 0.078224 0.025 Uiso 1 1 calc R U . . .
C15B C 0.3567(4) 0.6604(2) 0.8336(4) 0.0226(9) Uani 1 1 d . . . . .
H15B H 0.394714 0.678244 0.906611 0.027 Uiso 1 1 calc R U . . .
C3A C 0.1618(4) 0.4604(2) 0.4160(4) 0.0185(8) Uani 1 1 d . . . . .
H3A H 0.175384 0.436693 0.481813 0.022 Uiso 1 1 calc R U . . .
C29B C 0.7202(4) 0.3414(2) 0.7215(4) 0.0214(9) Uani 1 1 d . . . . .
H29B H 0.665107 0.317768 0.663263 0.026 Uiso 1 1 calc R U . . .
C10A C 0.4964(4) 0.6983(2) 0.6433(4) 0.0248(10) Uani 1 1 d . . . . .
H10A H 0.521565 0.721859 0.710662 0.030 Uiso 1 1 calc R U . . .
C26B C 0.4769(4) 0.3446(2) 0.7006(4) 0.0182(8) Uani 1 1 d . . . . .
H26B H 0.509148 0.307384 0.691970 0.022 Uiso 1 1 calc R U . . .
C17B C 0.2103(4) 0.6624(2) 0.6414(4) 0.0227(9) Uani 1 1 d . . . . .
H17B H 0.147763 0.681243 0.581790 0.027 Uiso 1 1 calc R U . . .
C33A C 0.7104(4) 0.6752(2) 0.2009(4) 0.0214(9) Uani 1 1 d . . . . .
H33A H 0.652811 0.699624 0.146905 0.026 Uiso 1 1 calc R U . . .
C14B C 0.3924(4) 0.6038(2) 0.8093(4) 0.0171(8) Uani 1 1 d . . . . .
C7B C 0.5497(4) 0.4800(2) 1.0271(4) 0.0182(8) Uani 1 1 d . . . . .
H7BA H 0.573834 0.502372 1.099858 0.022 Uiso 1 1 calc R U . . .
H7BB H 0.615503 0.479357 1.004106 0.022 Uiso 1 1 calc R U . . .
C24A C 0.0640(4) 0.7392(2) -0.0328(4) 0.0220(9) Uani 1 1 d . . . . .
H24A H -0.016306 0.733173 -0.055218 0.026 Uiso 1 1 calc R U . . .
C15A C 0.4066(4) 0.3537(2) 0.3637(4) 0.0207(9) Uani 1 1 d . . . . .
H15A H 0.448339 0.337069 0.437112 0.025 Uiso 1 1 calc R U . . .
C2B C 0.2354(4) 0.5182(2) 0.8905(4) 0.0159(8) Uani 1 1 d . . . . .
C16A C 0.3166(4) 0.3207(2) 0.2795(4) 0.0232(9) Uani 1 1 d . . . . .
H16A H 0.295937 0.281944 0.296443 0.028 Uiso 1 1 calc R U . . .
C21A C 0.3045(4) 0.7583(2) 0.0346(4) 0.0188(9) Uani 1 1 d . . . . .
H21A H 0.384713 0.765010 0.057733 0.023 Uiso 1 1 calc R U . . .
C9B C 0.5768(4) 0.3843(2) 1.1479(4) 0.0209(9) Uani 1 1 d . . . . .
H9B H 0.636835 0.403446 1.209633 0.025 Uiso 1 1 calc R U . . .
C11B C 0.4547(4) 0.2976(2) 1.0655(4) 0.0236(10) Uani 1 1 d . . . . .
H11B H 0.430807 0.257665 1.070880 0.028 Uiso 1 1 calc R U . . .
C30B C 0.8382(4) 0.3320(2) 0.7498(4) 0.0218(9) Uani 1 1 d . . . . .
H30B H 0.863146 0.301866 0.712350 0.026 Uiso 1 1 calc R U . . .
C13A C 0.5232(4) 0.4510(2) 0.4242(4) 0.0176(8) Uani 1 1 d . . . . .
H13C H 0.563054 0.427847 0.495337 0.021 Uiso 1 1 calc R U . . .
H13D H 0.581398 0.463560 0.395183 0.021 Uiso 1 1 calc R U . . .
C24B C 0.2561(4) 0.2061(2) 0.4725(4) 0.0227(9) Uani 1 1 d . . . . .
H24B H 0.288283 0.172028 0.451319 0.027 Uiso 1 1 calc R U . . .
C8B C 0.5177(4) 0.4155(2) 1.0444(4) 0.0174(8) Uani 1 1 d . . . . .
C18B C 0.2514(4) 0.6053(2) 0.6240(4) 0.0205(9) Uani 1 1 d . . . . .
H18B H 0.214324 0.586556 0.551750 0.025 Uiso 1 1 calc R U . . .
C28A C 0.6769(4) 0.6292(2) 0.2591(4) 0.0169(8) Uani 1 1 d . . . . .
C5A C 0.0315(4) 0.5025(2) 0.2331(4) 0.0207(9) Uani 1 1 d . . . . .
H5A H -0.043437 0.507227 0.174672 0.025 Uiso 1 1 calc R U . . .
C17A C 0.2589(4) 0.3458(2) 0.1718(4) 0.0240(10) Uani 1 1 d . . . . .
H17A H 0.199568 0.324258 0.113421 0.029 Uiso 1 1 calc R U . . .
C10B C 0.5456(4) 0.3246(2) 1.1583(4) 0.0240(10) Uani 1 1 d . . . . .
H10B H 0.585111 0.302734 1.226624 0.029 Uiso 1 1 calc R U . . .
C31A C 0.9117(4) 0.6483(2) 0.3018(4) 0.0209(9) Uani 1 1 d . . . . .
C16B C 0.2633(4) 0.6902(2) 0.7472(4) 0.0228(9) Uani 1 1 d . . . . .
H16B H 0.237466 0.728238 0.761103 0.027 Uiso 1 1 calc R U . . .
C1B C 0.3583(4) 0.5265(2) 0.9824(4) 0.0172(8) Uani 1 1 d . . . . .
H1BA H 0.368365 0.568543 1.010002 0.021 Uiso 1 1 calc R U . . .
H1BB H 0.369323 0.499805 1.047871 0.021 Uiso 1 1 calc R U . . .
C6A C 0.1264(4) 0.5305(2) 0.2251(4) 0.0170(8) Uani 1 1 d . . . . .
H6A H 0.114673 0.554279 0.159856 0.020 Uiso 1 1 calc R U . . .
C22B C 0.0858(4) 0.2634(2) 0.4603(5) 0.0265(11) Uani 1 1 d . . . . .
H22B H 0.004524 0.268096 0.430822 0.032 Uiso 1 1 calc R U . . .
C23A C 0.1047(4) 0.7879(2) -0.0746(4) 0.0213(9) Uani 1 1 d . . . . .
C21B C 0.1589(4) 0.3057(2) 0.5385(4) 0.0204(9) Uani 1 1 d . . . . .
H21B H 0.125932 0.338675 0.561841 0.024 Uiso 1 1 calc R U . . .
C30A C 0.8816(4) 0.6008(2) 0.3577(4) 0.0230(9) Uani 1 1 d . . . . .
H30A H 0.939617 0.575675 0.409424 0.028 Uiso 1 1 calc R U . . .
C11A C 0.4092(4) 0.7203(2) 0.5431(5) 0.0259(10) Uani 1 1 d . . . . .
H11A H 0.374383 0.758300 0.541557 0.031 Uiso 1 1 calc R U . . .
C33B C 0.7643(4) 0.4232(2) 0.8599(4) 0.0209(9) Uani 1 1 d . . . . .
H33B H 0.739585 0.454498 0.895234 0.025 Uiso 1 1 calc R U . . .
C4B C 0.0272(4) 0.5336(2) 0.8164(4) 0.0205(9) Uani 1 1 d . . . . .
H4B H -0.038894 0.550575 0.822279 0.025 Uiso 1 1 calc R U . . .
C3B C 0.1384(4) 0.5451(2) 0.9011(4) 0.0207(9) Uani 1 1 d . . . . .
H3B H 0.148097 0.570381 0.963990 0.025 Uiso 1 1 calc R U . . .


_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
Cu1B O1B 1.924(3) . ?
Cu1B O2B 1.949(3) . ?
Cu1B N1B 2.043(4) . ?
Cu1B N2B 1.982(3) . ?
Cu1B N3B 2.262(4) . ?
Cu1A O1A 1.927(3) . ?
Cu1A O2A 1.947(3) . ?
Cu1A N2A 1.985(3) . ?
Cu1A N1A 2.058(4) . ?
Cu1A N3A 2.264(4) . ?
Cl3A O4A 1.427(4) . ?
Cl3A O5A 1.434(4) . ?
Cl3A O3A 1.438(4) . ?
Cl3A O6A 1.425(4) . ?
Cl3B O3B 1.435(4) . ?
Cl3B O5B 1.437(4) . ?
Cl3B O6B 1.437(4) . ?
Cl3B O4B 1.428(4) . ?
Cl2B C31B 1.741(4) . ?
Cl2A C31A 1.735(4) . ?
Cl1A C23A 1.730(5) . ?
Cl1B C23B 1.725(5) . ?
O1A C19A 1.283(5) . ?
O1B C19B 1.292(5) . ?
O2A C27A 1.272(5) . ?
O2B C27B 1.280(5) . ?
N1B C13B 1.502(6) . ?
N1B C7B 1.483(5) . ?
N1B C1B 1.487(5) . ?
N2B C6B 1.346(5) . ?
N2B C2B 1.331(6) . ?
N2A C2A 1.349(5) . ?
N2A C6A 1.348(5) . ?
N4A C14A 1.346(5) . ?
N4A C18A 1.335(6) . ?
N1A C7A 1.481(5) . ?
N1A C1A 1.507(5) . ?
N1A C13A 1.483(5) . ?
N4B C14B 1.336(6) . ?
N4B C18B 1.338(6) . ?
N3A C12A 1.345(6) . ?
N3A C8A 1.344(6) . ?
N3B C12B 1.337(6) . ?
N3B C8B 1.346(6) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.400(6) . ?
C29A C30A 1.384(6) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.499(6) . ?
C19B C20B 1.480(6) . ?
C19B C26B 1.389(6) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.377(6) . ?
C28B C27B 1.489(6) . ?
C28B C29B 1.393(6) . ?
C28B C33B 1.388(6) . ?
C27B C26B 1.409(6) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B C14B 1.503(6) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.388(7) . ?
C19A C26A 1.392(5) . ?
C19A C20A 1.487(6) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.383(6) . ?
C32A C31A 1.381(6) . ?
C27A C26A 1.412(6) . ?
C27A C28A 1.486(6) . ?
C25B H25B 0.9300 . ?
C25B C20B 1.400(6) . ?
C25B C24B 1.374(6) . ?
C26A H26A 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C20A 1.393(6) . ?
C25A C24A 1.389(6) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.496(5) . ?
C20A C21A 1.406(6) . ?
C8A C9A 1.395(6) . ?
C31B C32B 1.377(7) . ?
C31B C30B 1.382(6) . ?
C20B C21B 1.393(6) . ?
C23B C24B 1.394(6) . ?
C23B C22B 1.373(7) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.380(6) . ?
C22A C23A 1.398(6) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.386(7) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.381(6) . ?
C4A C5A 1.395(7) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.382(7) . ?
C2A C3A 1.384(6) . ?
C12B H12B 0.9300 . ?
C12B C11B 1.379(6) . ?
C14A C15A 1.382(6) . ?
C14A C13A 1.488(6) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.393(6) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.387(7) . ?
C15B H15B 0.9300 . ?
C15B C14B 1.385(6) . ?
C15B C16B 1.390(6) . ?
C3A H3A 0.9300 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.377(6) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.374(7) . ?
C26B H26B 0.9300 . ?
C17B H17B 0.9300 . ?
C17B C18B 1.394(6) . ?
C17B C16B 1.363(7) . ?
C33A H33A 0.9300 . ?
C33A C28A 1.398(6) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.501(6) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.367(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.390(7) . ?
C2B C1B 1.509(6) . ?
C2B C3B 1.393(6) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.365(7) . ?
C21A H21A 0.9300 . ?
C9B H9B 0.9300 . ?
C9B C8B 1.386(6) . ?
C9B C10B 1.377(7) . ?
C11B H11B 0.9300 . ?
C11B C10B 1.386(7) . ?
C30B H30B 0.9300 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C24B H24B 0.9300 . ?
C18B H18B 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.366(6) . ?
C17A H17A 0.9300 . ?
C10B H10B 0.9300 . ?
C31A C30A 1.382(7) . ?
C16B H16B 0.9300 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C6A H6A 0.9300 . ?
C22B H22B 0.9300 . ?
C22B C21B 1.385(6) . ?
C21B H21B 0.9300 . ?
C30A H30A 0.9300 . ?
C11A H11A 0.9300 . ?
C33B H33B 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C3B 1.384(6) . ?
C3B H3B 0.9300 . ?

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
O1B Cu1B O2B 92.36(13) . . ?
O1B Cu1B N1B 175.01(15) . . ?
O1B Cu1B N2B 93.40(14) . . ?
O1B Cu1B N3B 98.49(13) . . ?
O2B Cu1B N1B 90.85(14) . . ?
O2B Cu1B N2B 166.83(14) . . ?
O2B Cu1B N3B 91.59(13) . . ?
N1B Cu1B N3B 77.59(14) . . ?
N2B Cu1B N1B 84.27(15) . . ?
N2B Cu1B N3B 99.25(15) . . ?
O1A Cu1A O2A 92.22(13) . . ?
O1A Cu1A N2A 93.02(14) . . ?
O1A Cu1A N1A 172.72(14) . . ?
O1A Cu1A N3A 95.74(14) . . ?
O2A Cu1A N2A 166.78(14) . . ?
O2A Cu1A N1A 91.41(13) . . ?
O2A Cu1A N3A 94.25(14) . . ?
N2A Cu1A N1A 84.80(14) . . ?
N2A Cu1A N3A 97.29(14) . . ?
N1A Cu1A N3A 77.69(14) . . ?
O4A Cl3A O5A 110.9(2) . . ?
O4A Cl3A O3A 109.0(3) . . ?
O5A Cl3A O3A 109.5(2) . . ?
O6A Cl3A O4A 108.7(2) . . ?
O6A Cl3A O5A 109.6(3) . . ?
O6A Cl3A O3A 109.1(3) . . ?
O3B Cl3B O5B 109.6(2) . . ?
O3B Cl3B O6B 109.1(2) . . ?
O6B Cl3B O5B 109.2(3) . . ?
O4B Cl3B O3B 109.4(3) . . ?
O4B Cl3B O5B 109.0(2) . . ?
O4B Cl3B O6B 110.7(3) . . ?
C19A O1A Cu1A 122.1(3) . . ?
C19B O1B Cu1B 122.2(3) . . ?
C27A O2A Cu1A 122.5(3) . . ?
C27B O2B Cu1B 121.6(3) . . ?
C13B N1B Cu1B 110.9(3) . . ?
C7B N1B Cu1B 108.1(3) . . ?
C7B N1B C13B 109.1(3) . . ?
C7B N1B C1B 109.8(3) . . ?
C1B N1B Cu1B 107.7(3) . . ?
C1B N1B C13B 111.1(3) . . ?
C6B N2B Cu1B 126.1(3) . . ?
C2B N2B Cu1B 114.5(3) . . ?
C2B N2B C6B 119.4(4) . . ?
C2A N2A Cu1A 114.3(3) . . ?
C6A N2A Cu1A 126.7(3) . . ?
C6A N2A C2A 118.8(4) . . ?
C18A N4A C14A 117.1(4) . . ?
C7A N1A Cu1A 107.7(3) . . ?
C7A N1A C1A 110.0(3) . . ?
C7A N1A C13A 109.9(3) . . ?
C1A N1A Cu1A 107.2(2) . . ?
C13A N1A Cu1A 111.1(3) . . ?
C13A N1A C1A 110.8(3) . . ?
C14B N4B C18B 117.1(4) . . ?
C12A N3A Cu1A 131.1(3) . . ?
C8A N3A Cu1A 109.8(3) . . ?
C8A N3A C12A 119.1(4) . . ?
C12B N3B Cu1B 132.3(3) . . ?
C12B N3B C8B 118.3(4) . . ?
C8B N3B Cu1B 109.2(3) . . ?
C28A C29A H29A 119.8 . . ?
C30A C29A H29A 119.8 . . ?
C30A C29A C28A 120.5(4) . . ?
N1A C7A H7AA 109.5 . . ?
N1A C7A H7AB 109.5 . . ?
N1A C7A C8A 110.8(3) . . ?
H7AA C7A H7AB 108.1 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
O1B C19B C20B 115.5(4) . . ?
O1B C19B C26B 124.5(4) . . ?
C26B C19B C20B 120.0(4) . . ?
N2B C6B H6B 118.9 . . ?
N2B C6B C5B 122.2(4) . . ?
C5B C6B H6B 118.9 . . ?
C29B C28B C27B 121.9(4) . . ?
C33B C28B C27B 119.4(4) . . ?
C33B C28B C29B 118.7(4) . . ?
O2B C27B C28B 116.7(4) . . ?
O2B C27B C26B 124.6(4) . . ?
C26B C27B C28B 118.7(4) . . ?
N1B C13B H13A 109.4 . . ?
N1B C13B H13B 109.4 . . ?
N1B C13B C14B 111.2(3) . . ?
H13A C13B H13B 108.0 . . ?
C14B C13B H13A 109.4 . . ?
C14B C13B H13B 109.4 . . ?
N3A C12A H12A 118.6 . . ?
N3A C12A C11A 122.7(5) . . ?
C11A C12A H12A 118.6 . . ?
O1A C19A C26A 124.2(4) . . ?
O1A C19A C20A 115.2(4) . . ?
C26A C19A C20A 120.5(4) . . ?
C33A C32A H32A 120.7 . . ?
C31A C32A H32A 120.7 . . ?
C31A C32A C33A 118.5(5) . . ?
O2A C27A C26A 124.1(4) . . ?
O2A C27A C28A 116.5(4) . . ?
C26A C27A C28A 119.5(4) . . ?
C20B C25B H25B 119.5 . . ?
C24B C25B H25B 119.5 . . ?
C24B C25B C20B 121.0(4) . . ?
C19A C26A C27A 124.9(4) . . ?
C19A C26A H26A 117.5 . . ?
C27A C26A H26A 117.5 . . ?
C20A C25A H25A 119.2 . . ?
C24A C25A H25A 119.2 . . ?
C24A C25A C20A 121.6(4) . . ?
N1A C1A H1AA 109.1 . . ?
N1A C1A H1AB 109.1 . . ?
H1AA C1A H1AB 107.9 . . ?
C2A C1A N1A 112.4(3) . . ?
C2A C1A H1AA 109.1 . . ?
C2A C1A H1AB 109.1 . . ?
C25A C20A C19A 119.0(4) . . ?
C25A C20A C21A 118.3(4) . . ?
C21A C20A C19A 122.6(4) . . ?
N3A C8A C7A 116.0(4) . . ?
N3A C8A C9A 121.6(4) . . ?
C9A C8A C7A 122.5(4) . . ?
C32B C31B Cl2B 119.7(4) . . ?
C32B C31B C30B 121.9(4) . . ?
C30B C31B Cl2B 118.4(4) . . ?
C25B C20B C19B 122.7(4) . . ?
C21B C20B C19B 119.1(4) . . ?
C21B C20B C25B 118.2(4) . . ?
C24B C23B Cl1B 117.8(4) . . ?
C22B C23B Cl1B 121.3(4) . . ?
C22B C23B C24B 120.9(4) . . ?
C21A C22A H22A 120.7 . . ?
C21A C22A C23A 118.7(4) . . ?
C23A C22A H22A 120.7 . . ?
C6B C5B H5B 120.6 . . ?
C6B C5B C4B 118.7(4) . . ?
C4B C5B H5B 120.6 . . ?
C3A C4A H4A 120.4 . . ?
C3A C4A C5A 119.3(4) . . ?
C5A C4A H4A 120.4 . . ?
C8A C9A H9A 120.9 . . ?
C10A C9A C8A 118.1(5) . . ?
C10A C9A H9A 120.9 . . ?
N2A C2A C1A 116.7(4) . . ?
N2A C2A C3A 121.7(4) . . ?
C3A C2A C1A 121.4(4) . . ?
N3B C12B H12B 118.5 . . ?
N3B C12B C11B 123.1(5) . . ?
C11B C12B H12B 118.5 . . ?
N4A C14A C15A 122.7(4) . . ?
N4A C14A C13A 115.6(4) . . ?
C15A C14A C13A 121.6(4) . . ?
C31B C32B H32B 120.6 . . ?
C31B C32B C33B 118.7(4) . . ?
C33B C32B H32B 120.6 . . ?
N4A C18A H18A 118.1 . . ?
N4A C18A C17A 123.8(4) . . ?
C17A C18A H18A 118.1 . . ?
C14B C15B H15B 120.5 . . ?
C14B C15B C16B 118.9(4) . . ?
C16B C15B H15B 120.5 . . ?
C4A C3A C2A 119.0(4) . . ?
C4A C3A H3A 120.5 . . ?
C2A C3A H3A 120.5 . . ?
C28B C29B H29B 119.3 . . ?
C30B C29B C28B 121.3(4) . . ?
C30B C29B H29B 119.3 . . ?
C9A C10A H10A 119.5 . . ?
C11A C10A C9A 121.0(5) . . ?
C11A C10A H10A 119.5 . . ?
C19B C26B C27B 124.5(4) . . ?
C19B C26B H26B 117.7 . . ?
C27B C26B H26B 117.7 . . ?
C18B C17B H17B 120.5 . . ?
C16B C17B H17B 120.5 . . ?
C16B C17B C18B 119.0(4) . . ?
C32A C33A H33A 119.2 . . ?
C32A C33A C28A 121.6(4) . . ?
C28A C33A H33A 119.2 . . ?
N4B C14B C13B 115.7(4) . . ?
N4B C14B C15B 123.2(4) . . ?
C15B C14B C13B 121.1(4) . . ?
N1B C7B H7BA 109.4 . . ?
N1B C7B H7BB 109.4 . . ?
N1B C7B C8B 111.0(4) . . ?
H7BA C7B H7BB 108.0 . . ?
C8B C7B H7BA 109.4 . . ?
C8B C7B H7BB 109.4 . . ?
C25A C24A H24A 120.8 . . ?
C23A C24A C25A 118.5(4) . . ?
C23A C24A H24A 120.8 . . ?
C14A C15A H15A 120.6 . . ?
C14A C15A C16A 118.8(4) . . ?
C16A C15A H15A 120.6 . . ?
N2B C2B C1B 116.7(4) . . ?
N2B C2B C3B 121.6(4) . . ?
C3B C2B C1B 121.7(4) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A C15A 119.1(4) . . ?
C17A C16A H16A 120.4 . . ?
C20A C21A H21A 119.6 . . ?
C22A C21A C20A 120.8(4) . . ?
C22A C21A H21A 119.6 . . ?
C8B C9B H9B 120.4 . . ?
C10B C9B H9B 120.4 . . ?
C10B C9B C8B 119.2(5) . . ?
C12B C11B H11B 120.8 . . ?
C12B C11B C10B 118.4(4) . . ?
C10B C11B H11B 120.8 . . ?
C31B C30B H30B 120.7 . . ?
C29B C30B C31B 118.6(5) . . ?
C29B C30B H30B 120.7 . . ?
N1A C13A C14A 110.1(3) . . ?
N1A C13A H13C 109.6 . . ?
N1A C13A H13D 109.6 . . ?
C14A C13A H13C 109.6 . . ?
C14A C13A H13D 109.6 . . ?
H13C C13A H13D 108.1 . . ?
C25B C24B C23B 119.4(4) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
N3B C8B C7B 116.5(4) . . ?
N3B C8B C9B 121.9(4) . . ?
C9B C8B C7B 121.6(4) . . ?
N4B C18B C17B 123.2(4) . . ?
N4B C18B H18B 118.4 . . ?
C17B C18B H18B 118.4 . . ?
C29A C28A C27A 119.3(4) . . ?
C33A C28A C29A 118.3(4) . . ?
C33A C28A C27A 122.4(4) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A C4A 118.5(4) . . ?
C6A C5A H5A 120.7 . . ?
C18A C17A H17A 120.8 . . ?
C16A C17A C18A 118.4(5) . . ?
C16A C17A H17A 120.8 . . ?
C9B C10B C11B 119.1(4) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B H10B 120.5 . . ?
C32A C31A Cl2A 118.5(4) . . ?
C32A C31A C30A 121.5(4) . . ?
C30A C31A Cl2A 120.0(4) . . ?
C15B C16B H16B 120.7 . . ?
C17B C16B C15B 118.5(4) . . ?
C17B C16B H16B 120.7 . . ?
N1B C1B C2B 111.6(4) . . ?
N1B C1B H1BA 109.3 . . ?
N1B C1B H1BB 109.3 . . ?
C2B C1B H1BA 109.3 . . ?
C2B C1B H1BB 109.3 . . ?
H1BA C1B H1BB 108.0 . . ?
N2A C6A C5A 122.7(4) . . ?
N2A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
C23B C22B H22B 120.3 . . ?
C23B C22B C21B 119.3(4) . . ?
C21B C22B H22B 120.3 . . ?
C22A C23A Cl1A 117.6(4) . . ?
C24A C23A Cl1A 120.3(4) . . ?
C24A C23A C22A 122.2(4) . . ?
C20B C21B H21B 119.4 . . ?
C22B C21B C20B 121.2(4) . . ?
C22B C21B H21B 119.4 . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A C29A 119.5(4) . . ?
C31A C30A H30A 120.2 . . ?
C12A C11A H11A 121.2 . . ?
C10A C11A C12A 117.5(5) . . ?
C10A C11A H11A 121.2 . . ?
C28B C33B C32B 120.6(4) . . ?
C28B C33B H33B 119.7 . . ?
C32B C33B H33B 119.7 . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B C5B 119.1(4) . . ?
C3B C4B H4B 120.4 . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B C2B 118.9(4) . . ?
C4B C3B H3B 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1B O1B C19B C20B 166.1(3) . . . . ?
Cu1B O1B C19B C26B -17.0(6) . . . . ?
Cu1B O2B C27B C28B -164.0(3) . . . . ?
Cu1B O2B C27B C26B 16.6(6) . . . . ?
Cu1B N1B C13B C14B 61.8(4) . . . . ?
Cu1B N1B C7B C8B -44.8(4) . . . . ?
Cu1B N1B C1B C2B -24.4(4) . . . . ?
Cu1B N2B C6B C5B -176.3(3) . . . . ?
Cu1B N2B C2B C1B -5.4(5) . . . . ?
Cu1B N2B C2B C3B 176.5(3) . . . . ?
Cu1B N3B C12B C11B 173.4(3) . . . . ?
Cu1B N3B C8B C7B 3.9(5) . . . . ?
Cu1B N3B C8B C9B -174.2(3) . . . . ?
Cu1A O1A C19A C26A 19.9(6) . . . . ?
Cu1A O1A C19A C20A -162.5(3) . . . . ?
Cu1A O2A C27A C26A -13.5(6) . . . . ?
Cu1A O2A C27A C28A 166.5(3) . . . . ?
Cu1A N2A C2A C1A 8.9(5) . . . . ?
Cu1A N2A C2A C3A -175.9(3) . . . . ?
Cu1A N2A C6A C5A 174.8(3) . . . . ?
Cu1A N1A C7A C8A 46.6(4) . . . . ?
Cu1A N1A C1A C2A 22.4(4) . . . . ?
Cu1A N1A C13A C14A -59.9(4) . . . . ?
Cu1A N3A C12A C11A 177.3(3) . . . . ?
Cu1A N3A C8A C7A 2.4(5) . . . . ?
Cu1A N3A C8A C9A -178.0(3) . . . . ?
Cl2B C31B C32B C33B -178.5(4) . . . . ?
Cl2B C31B C30B C29B 178.8(4) . . . . ?
Cl2A C31A C30A C29A 179.4(4) . . . . ?
Cl1B C23B C24B C25B 177.4(4) . . . . ?
Cl1B C23B C22B C21B -178.0(4) . . . . ?
O1A C19A C26A C27A 6.9(7) . . . . ?
O1A C19A C20A C25A 3.1(6) . . . . ?
O1A C19A C20A C21A -174.3(4) . . . . ?
O1B C19B C20B C25B 176.8(4) . . . . ?
O1B C19B C20B C21B -0.7(6) . . . . ?
O1B C19B C26B C27B -9.1(7) . . . . ?
O2A C27A C26A C19A -10.4(7) . . . . ?
O2A C27A C28A C29A -14.0(6) . . . . ?
O2A C27A C28A C33A 167.0(4) . . . . ?
O2B C27B C26B C19B 9.1(7) . . . . ?
N1B C13B C14B N4B -67.2(5) . . . . ?
N1B C13B C14B C15B 112.2(5) . . . . ?
N1B C7B C8B N3B 26.0(5) . . . . ?
N1B C7B C8B C9B -155.9(4) . . . . ?
N2B C6B C5B C4B -0.5(7) . . . . ?
N2B C2B C1B N1B 20.6(6) . . . . ?
N2B C2B C3B C4B 0.9(7) . . . . ?
N2A C2A C3A C4A 0.8(7) . . . . ?
N4A C14A C15A C16A -1.1(7) . . . . ?
N4A C14A C13A N1A 63.3(5) . . . . ?
N4A C18A C17A C16A 1.0(7) . . . . ?
N1A C7A C8A N3A -32.0(5) . . . . ?
N1A C7A C8A C9A 148.4(4) . . . . ?
N1A C1A C2A N2A -21.6(5) . . . . ?
N1A C1A C2A C3A 163.1(4) . . . . ?
N3A C12A C11A C10A 0.3(7) . . . . ?
N3A C8A C9A C10A -0.1(7) . . . . ?
N3B C12B C11B C10B -0.2(7) . . . . ?
C7A N1A C1A C2A 139.3(4) . . . . ?
C7A N1A C13A C14A -179.0(4) . . . . ?
C7A C8A C9A C10A 179.6(4) . . . . ?
C19B C20B C21B C22B 175.4(5) . . . . ?
C6B N2B C2B C1B 177.6(4) . . . . ?
C6B N2B C2B C3B -0.6(7) . . . . ?
C6B C5B C4B C3B 0.8(7) . . . . ?
C28B C27B C26B C19B -170.3(4) . . . . ?
C28B C29B C30B C31B -1.1(7) . . . . ?
C27B C28B C29B C30B -175.2(4) . . . . ?
C27B C28B C33B C32B 175.5(4) . . . . ?
C13B N1B C7B C8B -165.5(4) . . . . ?
C13B N1B C1B C2B 97.3(4) . . . . ?
C12A N3A C8A C7A -179.9(4) . . . . ?
C12A N3A C8A C9A -0.2(7) . . . . ?
C19A C20A C21A C22A 175.2(4) . . . . ?
C32A C33A C28A C29A -2.9(7) . . . . ?
C32A C33A C28A C27A 176.2(5) . . . . ?
C32A C31A C30A C29A -2.1(8) . . . . ?
C25B C20B C21B C22B -2.2(7) . . . . ?
C26A C19A C20A C25A -179.2(4) . . . . ?
C26A C19A C20A C21A 3.5(7) . . . . ?
C26A C27A C28A C29A 166.0(4) . . . . ?
C26A C27A C28A C33A -13.0(7) . . . . ?
C25A C20A C21A C22A -2.2(7) . . . . ?
C25A C24A C23A Cl1A 178.6(4) . . . . ?
C25A C24A C23A C22A -1.1(8) . . . . ?
C1A N1A C7A C8A -69.9(4) . . . . ?
C1A N1A C13A C14A 59.2(4) . . . . ?
C1A C2A C3A C4A 175.9(4) . . . . ?
C20A C19A C26A C27A -170.6(4) . . . . ?
C20A C25A C24A C23A -1.0(7) . . . . ?
C8A N3A C12A C11A 0.1(7) . . . . ?
C8A C9A C10A C11A 0.5(7) . . . . ?
C31B C32B C33B C28B 0.5(7) . . . . ?
C20B C19B C26B C27B 167.7(4) . . . . ?
C20B C25B C24B C23B 0.6(7) . . . . ?
C23B C22B C21B C20B 0.6(8) . . . . ?
C5B C4B C3B C2B -1.0(7) . . . . ?
C4A C5A C6A N2A -0.2(7) . . . . ?
C9A C10A C11A C12A -0.6(7) . . . . ?
C2A N2A C6A C5A 0.9(7) . . . . ?
C12B N3B C8B C7B 179.8(4) . . . . ?
C12B N3B C8B C9B 1.8(6) . . . . ?
C12B C11B C10B C9B 1.4(7) . . . . ?
C14A N4A C18A C17A -0.5(7) . . . . ?
C14A C15A C16A C17A 1.5(7) . . . . ?
C32B C31B C30B C29B -2.2(7) . . . . ?
C18A N4A C14A C15A 0.5(6) . . . . ?
C18A N4A C14A C13A -177.0(4) . . . . ?
C3A C4A C5A C6A -0.2(7) . . . . ?
C29B C28B C27B O2B -161.6(4) . . . . ?
C29B C28B C27B C26B 17.9(7) . . . . ?
C29B C28B C33B C32B -3.6(7) . . . . ?
C26B C19B C20B C25B -0.3(7) . . . . ?
C26B C19B C20B C21B -177.7(4) . . . . ?
C33A C32A C31A Cl2A -179.2(4) . . . . ?
C33A C32A C31A C30A 2.3(8) . . . . ?
C14B N4B C18B C17B 0.4(7) . . . . ?
C14B C15B C16B C17B 0.0(7) . . . . ?
C7B N1B C13B C14B -179.3(4) . . . . ?
C7B N1B C1B C2B -141.9(4) . . . . ?
C24A C25A C20A C19A -174.8(4) . . . . ?
C24A C25A C20A C21A 2.6(7) . . . . ?
C15A C14A C13A N1A -114.2(4) . . . . ?
C15A C16A C17A C18A -1.5(7) . . . . ?
C2B N2B C6B C5B 0.4(7) . . . . ?
C21A C22A C23A Cl1A -178.2(4) . . . . ?
C21A C22A C23A C24A 1.6(7) . . . . ?
C30B C31B C32B C33B 2.5(7) . . . . ?
C13A N1A C7A C8A 167.8(4) . . . . ?
C13A N1A C1A C2A -99.0(4) . . . . ?
C13A C14A C15A C16A 176.3(4) . . . . ?
C24B C25B C20B C19B -175.9(4) . . . . ?
C24B C25B C20B C21B 1.6(7) . . . . ?
C24B C23B C22B C21B 1.6(8) . . . . ?
C8B N3B C12B C11B -1.4(7) . . . . ?
C8B C9B C10B C11B -1.0(7) . . . . ?
C18B N4B C14B C13B 179.1(4) . . . . ?
C18B N4B C14B C15B -0.2(7) . . . . ?
C18B C17B C16B C15B 0.2(7) . . . . ?
C28A C29A C30A C31A -0.6(7) . . . . ?
C28A C27A C26A C19A 169.6(4) . . . . ?
C5A C4A C3A C2A -0.1(7) . . . . ?
C10B C9B C8B N3B -0.6(7) . . . . ?
C10B C9B C8B C7B -178.6(4) . . . . ?
C31A C32A C33A C28A 0.3(8) . . . . ?
C16B C15B C14B N4B 0.0(7) . . . . ?
C16B C15B C14B C13B -179.2(4) . . . . ?
C16B C17B C18B N4B -0.4(7) . . . . ?
C1B N1B C13B C14B -58.0(5) . . . . ?
C1B N1B C7B C8B 72.5(4) . . . . ?
C1B C2B C3B C4B -177.2(4) . . . . ?
C6A N2A C2A C1A -176.5(4) . . . . ?
C6A N2A C2A C3A -1.2(6) . . . . ?
C22B C23B C24B C25B -2.2(8) . . . . ?
C23A C22A C21A C20A 0.1(7) . . . . ?
C30A C29A C28A C27A -176.0(4) . . . . ?
C30A C29A C28A C33A 3.0(7) . . . . ?
C33B C28B C27B O2B 19.3(6) . . . . ?
C33B C28B C27B C26B -161.2(4) . . . . ?
C33B C28B C29B C30B 4.0(7) . . . . ?
C3B C2B C1B N1B -161.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.201 0.946 0.840 15.5 2.8 '1 Diethylether'
2 0.799 0.446 0.160 15.5 2.8 '1 Diethylether'

_olex2_exptl_crystal_mounting_method 'Paratone oil on silica loop.'
_olex2_submission_original_sample_id TPACu(4,4'-dichlordibenzoylmethane)
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.682
_oxdiff_exptl_absorpt_empirical_full_min 0.679
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.481(11)
2 0.519(11)

####################################################################### 
# 
# 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_usu_lb8
_database_code_depnum_ccdc_archive 'CCDC 2010715'
loop_
_audit_author_name
_audit_author_address
'Orion Berryman'
;Unversity of Montana
United States of America
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C25 H23 Cl Cu N4 O6'
_chemical_formula_weight         574.46
_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'
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                   18.5496(10)
_cell_length_b                   9.0884(5)
_cell_length_c                   14.4320(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.219(2)
_cell_angle_gamma                90
_cell_volume                     2401.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.130
_cell_measurement_theta_min      2.969
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0589 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.9155. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            141641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4735
_reflns_number_total             5541
_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 (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 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         0.502
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.081
_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)+(0.0283P)²+2.3886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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 0.25273(2) 0.64590(2) 0.45378(2) 0.01004(6) Uani 1 1 d . . . . .
O1 O 0.33371(7) 0.53322(14) 0.42098(9) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.31534(7) 0.62238(16) 0.27416(10) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.16914(8) 0.75929(16) 0.49512(10) 0.0102(3) Uani 1 1 d . . . . .
N2 N 0.17089(8) 0.58092(16) 0.35086(10) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.30104(8) 0.85294(16) 0.46500(10) 0.0128(3) Uani 1 1 d . . . . .
N4 N 0.25315(8) 0.54943(16) 0.58596(10) 0.0112(3) Uani 1 1 d . . . . .
C1 C 0.11800(10) 0.7981(2) 0.40849(12) 0.0128(3) Uani 1 1 d . . . . .
H1A H 0.1359 0.8867 0.3793 0.015 Uiso 1 1 calc R . . . .
H1B H 0.0692 0.8205 0.4243 0.015 Uiso 1 1 calc R . . . .
C2 C 0.11254(10) 0.67085(19) 0.34053(12) 0.0122(3) Uani 1 1 d . . . . .
C3 C 0.05323(10) 0.6498(2) 0.26989(12) 0.0153(4) Uani 1 1 d . . . . .
H3 H 0.0126 0.7149 0.2633 0.018 Uiso 1 1 calc R . . . .
C4 C 0.05440(10) 0.5315(2) 0.20889(13) 0.0168(4) Uani 1 1 d . . . . .
H4 H 0.0149 0.5158 0.1592 0.020 Uiso 1 1 calc R . . . .
C5 C 0.11376(10) 0.4368(2) 0.22124(12) 0.0154(4) Uani 1 1 d . . . . .
H5 H 0.1152 0.3542 0.1812 0.019 Uiso 1 1 calc R . . . .
C6 C 0.17077(10) 0.4653(2) 0.29299(12) 0.0137(3) Uani 1 1 d . . . . .
H6 H 0.2115 0.4005 0.3017 0.016 Uiso 1 1 calc R . . . .
C7 C 0.13328(9) 0.65982(19) 0.55577(12) 0.0124(3) Uani 1 1 d . . . . .
H7A H 0.0994 0.5926 0.5161 0.015 Uiso 1 1 calc R . . . .
H7B H 0.1045 0.7187 0.5946 0.015 Uiso 1 1 calc R . . . .
C8 C 0.19000(9) 0.57149(18) 0.61842(12) 0.0113(3) Uani 1 1 d . . . . .
C9 C 0.17617(10) 0.5080(2) 0.70126(12) 0.0152(4) Uani 1 1 d . . . . .
H9 H 0.1313 0.5260 0.7232 0.018 Uiso 1 1 calc R . . . .
C10 C 0.22866(11) 0.4184(2) 0.75137(13) 0.0180(4) Uani 1 1 d . . . . .
H10 H 0.2204 0.3738 0.8083 0.022 Uiso 1 1 calc R . . . .
C11 C 0.29366(11) 0.3944(2) 0.71745(13) 0.0179(4) Uani 1 1 d . . . . .
H11 H 0.3303 0.3324 0.7504 0.022 Uiso 1 1 calc R . . . .
C12 C 0.30406(10) 0.4623(2) 0.63491(12) 0.0141(3) Uani 1 1 d . . . . .
H12 H 0.3487 0.4467 0.6120 0.017 Uiso 1 1 calc R . . . .
C13 C 0.19908(10) 0.89212(19) 0.54728(12) 0.0124(3) Uani 1 1 d . . . . .
H13A H 0.2154 0.8666 0.6140 0.015 Uiso 1 1 calc R . . . .
H13B H 0.1604 0.9679 0.5443 0.015 Uiso 1 1 calc R . . . .
C14 C 0.26273(9) 0.9529(2) 0.50584(12) 0.0126(3) Uani 1 1 d . . . . .
C15 C 0.28204(10) 1.1004(2) 0.51244(13) 0.0155(4) Uani 1 1 d . . . . .
H15 H 0.2535 1.1693 0.5403 0.019 Uiso 1 1 calc R . . . .
C16 C 0.34401(10) 1.1454(2) 0.47739(13) 0.0180(4) Uani 1 1 d . . . . .
H16 H 0.3585 1.2458 0.4810 0.022 Uiso 1 1 calc R . . . .
C17 C 0.38443(10) 1.0424(2) 0.43720(13) 0.0176(4) Uani 1 1 d . . . . .
H17 H 0.4276 1.0705 0.4143 0.021 Uiso 1 1 calc R . . . .
C18 C 0.36077(10) 0.8977(2) 0.43099(13) 0.0166(4) Uani 1 1 d . . . . .
H18 H 0.3877 0.8275 0.4017 0.020 Uiso 1 1 calc R . . . .
C19 C 0.34821(10) 0.5448(2) 0.33732(13) 0.0159(4) Uani 1 1 d . . . . .
C20 C 0.41333(10) 0.4556(2) 0.31931(13) 0.0156(4) Uani 1 1 d . . . . .
C21 C 0.42357(11) 0.4288(2) 0.22737(14) 0.0227(4) Uani 1 1 d . . . . .
H21 H 0.3890 0.4643 0.1766 0.027 Uiso 1 1 calc R . . . .
C22 C 0.48412(12) 0.3503(3) 0.20950(16) 0.0293(5) Uani 1 1 d . . . . .
H22 H 0.4898 0.3282 0.1467 0.035 Uiso 1 1 calc R . . . .
C23 C 0.53633(12) 0.3044(2) 0.28364(17) 0.0286(5) Uani 1 1 d . . . . .
H23 H 0.5789 0.2547 0.2715 0.034 Uiso 1 1 calc R . . . .
C24 C 0.52660(11) 0.3307(2) 0.37509(16) 0.0238(4) Uani 1 1 d . . . . .
H24 H 0.5623 0.2983 0.4257 0.029 Uiso 1 1 calc R . . . .
C25 C 0.46454(10) 0.4046(2) 0.39325(14) 0.0192(4) Uani 1 1 d . . . . .
H25 H 0.4572 0.4202 0.4562 0.023 Uiso 1 1 calc R . . . .
Cl1 Cl 0.08146(2) 0.24635(5) 0.45662(3) 0.01217(9) Uani 1 1 d . . . . .
O3 O 0.14020(8) 0.29968(16) 0.52581(11) 0.0263(3) Uani 1 1 d . . . . .
O4 O 0.11151(8) 0.16584(15) 0.38501(9) 0.0202(3) Uani 1 1 d . . . . .
O5 O 0.03843(7) 0.36781(15) 0.41469(10) 0.0199(3) Uani 1 1 d . . . . .
O6 O 0.03638(8) 0.14807(16) 0.50104(10) 0.0228(3) Uani 1 1 d . . . . .


_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 1.9384(13) . ?
Cu1 N1 2.0295(14) . ?
Cu1 N2 2.0340(15) . ?
Cu1 N3 2.0794(15) . ?
Cu1 N4 2.0983(15) . ?
O1 C19 1.283(2) . ?
O2 C19 1.234(2) . ?
N1 C1 1.486(2) . ?
N1 C7 1.487(2) . ?
N1 C13 1.483(2) . ?
N2 C2 1.345(2) . ?
N2 C6 1.342(2) . ?
N3 C14 1.346(2) . ?
N3 C18 1.345(2) . ?
N4 C8 1.344(2) . ?
N4 C12 1.343(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.509(2) . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.505(2) . ?
C8 C9 1.388(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(2) . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.512(2) . ?
C20 C21 1.392(3) . ?
C20 C25 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9500 . ?
Cl1 O3 1.4391(14) . ?
Cl1 O4 1.4487(13) . ?
Cl1 O5 1.4376(13) . ?
Cl1 O6 1.4422(14) . ?

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
O1 Cu1 N1 176.95(6) . . ?
O1 Cu1 N2 100.67(6) . . ?
O1 Cu1 N3 98.97(6) . . ?
O1 Cu1 N4 96.38(5) . . ?
N1 Cu1 N2 81.15(6) . . ?
N1 Cu1 N3 81.81(6) . . ?
N1 Cu1 N4 80.60(6) . . ?
N2 Cu1 N3 125.56(6) . . ?
N2 Cu1 N4 115.86(6) . . ?
N3 Cu1 N4 111.63(6) . . ?
C19 O1 Cu1 118.30(12) . . ?
C1 N1 Cu1 106.75(10) . . ?
C1 N1 C7 110.75(13) . . ?
C7 N1 Cu1 107.40(10) . . ?
C13 N1 Cu1 108.72(10) . . ?
C13 N1 C1 111.74(13) . . ?
C13 N1 C7 111.26(13) . . ?
C2 N2 Cu1 113.43(12) . . ?
C6 N2 Cu1 127.47(12) . . ?
C6 N2 C2 119.05(15) . . ?
C14 N3 Cu1 113.18(11) . . ?
C18 N3 Cu1 127.97(13) . . ?
C18 N3 C14 118.66(16) . . ?
C8 N4 Cu1 112.21(11) . . ?
C12 N4 Cu1 128.63(12) . . ?
C12 N4 C8 118.89(15) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.38(14) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 C1 115.12(15) . . ?
N2 C2 C3 121.78(16) . . ?
C3 C2 C1 123.06(16) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.68(17) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.39(17) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.50(17) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.55(17) . . ?
N2 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
N1 C7 C8 110.02(14) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N4 C8 C7 115.76(15) . . ?
N4 C8 C9 122.00(16) . . ?
C9 C8 C7 122.09(16) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.93(17) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.14(17) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.84(17) . . ?
C12 C11 H11 120.6 . . ?
N4 C12 C11 122.20(17) . . ?
N4 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
N1 C13 C14 110.46(14) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N3 C14 C13 115.31(15) . . ?
N3 C14 C15 122.26(17) . . ?
C15 C14 C13 122.39(16) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.60(17) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.31(17) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.82(17) . . ?
C18 C17 H17 120.6 . . ?
N3 C18 C17 122.32(17) . . ?
N3 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
O1 C19 C20 114.31(16) . . ?
O2 C19 O1 126.10(17) . . ?
O2 C19 C20 119.58(16) . . ?
C21 C20 C19 119.53(17) . . ?
C25 C20 C19 120.90(17) . . ?
C25 C20 C21 119.53(18) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.19(19) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.00(18) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
O3 Cl1 O4 109.27(9) . . ?
O3 Cl1 O6 109.18(9) . . ?
O5 Cl1 O3 109.94(9) . . ?
O5 Cl1 O4 109.80(8) . . ?
O5 Cl1 O6 109.90(8) . . ?
O6 Cl1 O4 108.73(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_usu
_database_code_depnum_ccdc_archive 'CCDC 2010714'
loop_
_audit_author_name
_audit_author_address
'Eric W. Reinheimer'
;Rigaku Oxford Diffraction
United States of America
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_audit_creation_date             2020-07-04
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H33 Cu N4 O4, Cl O4'
_chemical_formula_sum            'C35 H33 Cl Cu N4 O8'
_chemical_formula_weight         736.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H33 Cl Cu N4 O8'
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                   12.6105(4)
_cell_length_b                   22.0545(6)
_cell_length_c                   12.8161(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.532(4)
_cell_angle_gamma                90
_cell_volume                     3242.63(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.4090
_cell_measurement_theta_min      2.5410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.55a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 -4 1 0.1829
-3 -3 5 0.1213
1 31 0 0.0235
0 -31 2 0.0632
-8 21 13 0.1102
11 -23 1 0.0996
0 -4 -16 0.1105
-3 -28 -5 0.0712
-10 23 -1 0.1331
16 3 0 0.1163
1 12 -16 0.0932
-2 -5 3 0.1076

_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.090
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-16.3243 -3.9012 0.7216 0.4623 -0.6719 0.5787
-3.0003 -2.9920 4.9991 0.1613 -0.1706 -0.1850
0.9739 31.0388 -0.4244 0.5056 0.8254 0.2512
-0.2718 -30.8607 2.0641 -0.4853 -0.7925 -0.3694
-7.9214 20.5149 13.3000 0.9284 0.2749 -0.2501
10.5189 -22.8156 1.0424 -0.7077 -0.2101 -0.6746
0.1399 -4.1783 -16.3593 -0.4691 -0.1384 0.8722
-3.1052 -28.3226 -4.8383 -0.5165 -0.8428 0.1512
-10.4543 22.5812 -1.4346 0.6922 0.2055 0.6919
15.9726 3.0987 0.2841 -0.4413 0.6413 -0.6277
0.9494 11.5474 -15.6425 -0.2006 0.2930 0.9348
-2.0021 -4.9941 3.0006 0.0468 -0.1911 -0.1304

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25563
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.562
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HyPix-6000HE HPC detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  58.00   0.50    6.00    --    6.82   0.00-150.00  238
  2  ω    -16.00  15.00   0.50    6.00    --   -7.91 -99.00 -60.00   62
  3  ω    -11.00  15.00   0.50    6.00    --   -7.91 -99.00 120.00   52
  4  ω    -22.00  58.00   0.50    6.00    --   -7.91  57.00 120.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0314681000
_diffrn_orient_matrix_UB_12      0.0176025000
_diffrn_orient_matrix_UB_13      0.0239097000
_diffrn_orient_matrix_UB_21      0.0351572000
_diffrn_orient_matrix_UB_22      0.0255200000
_diffrn_orient_matrix_UB_23      0.0022448000
_diffrn_orient_matrix_UB_31      -0.0399720000
_diffrn_orient_matrix_UB_32      0.0085851000
_diffrn_orient_matrix_UB_33      -0.0558515000
_diffrn_oxdiff_ac3_digest_frames 
;
01d9df48c2fdf51281887d4239ba1ed21700512fbfa
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01b91c92f1c1a8d134c734b76de8318ee1b0f0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5844
_reflns_number_total             6625
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_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         0.722
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.048
_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)+(0.0411P)²+2.1988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0864
_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
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C27(H27), C9(H9), C25(H25), C11(H11), C21(H21), C34(H34), C24(H24),
 C30(H30), C18(H18), C22(H22), C10(H10), C6(H6), C31(H31), C15(H15), C17(H17),
 C33(H33), C16(H16), C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_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 0.38586(2) 0.69962(2) 0.57697(2) 0.01484(7) Uani 1 1 d . . . . .
O1 O 0.52887(11) 0.69126(6) 0.55701(11) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.30487(11) 0.64412(6) 0.45363(11) 0.0185(3) Uani 1 1 d . . . . .
O3 O 1.03900(12) 0.61097(7) 0.65719(13) 0.0297(3) Uani 1 1 d . . . . .
N1 N 0.46604(13) 0.75548(7) 0.71657(12) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.24005(13) 0.72572(7) 0.58794(13) 0.0167(3) Uani 1 1 d . . . . .
O4 O 0.03262(14) 0.44340(7) 0.10418(13) 0.0367(4) Uani 1 1 d . . . . .
N38 N 0.35658(14) 0.81673(8) 0.48792(14) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.45263(14) 0.63235(7) 0.72757(14) 0.0219(3) Uani 1 1 d . . . . .
C19 C 0.55677(15) 0.64195(8) 0.52227(14) 0.0161(4) Uani 1 1 d . . . . .
C28 C 0.35612(16) 0.60023(8) 0.42725(14) 0.0164(4) Uani 1 1 d . . . . .
C8 C 0.25617(16) 0.76120(8) 0.67839(15) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.68212(16) 0.63468(8) 0.54783(15) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.13057(16) 0.71403(9) 0.51118(16) 0.0194(4) Uani 1 1 d . . . . .
H12 H 0.119404 0.689251 0.446809 0.023 Uiso 1 1 calc R . . . .
C29 C 0.27624(16) 0.55444(8) 0.34820(15) 0.0172(4) Uani 1 1 d . . . . .
C27 C 0.47684(16) 0.59591(8) 0.46364(15) 0.0178(4) Uani 1 1 d . . . . .
H27 H 0.507080 0.559333 0.447694 0.021 Uiso 1 1 calc R . . . .
C7 C 0.38022(16) 0.76976(9) 0.76492(15) 0.0189(4) Uani 1 1 d . . . . .
H7A H 0.391157 0.812296 0.792072 0.023 Uiso 1 1 calc R . . . .
H7B H 0.395008 0.743234 0.831850 0.023 Uiso 1 1 calc R . . . .
C9 C 0.16297(17) 0.78579(9) 0.69492(16) 0.0207(4) Uani 1 1 d . . . . .
H9 H 0.176063 0.810906 0.759337 0.025 Uiso 1 1 calc R . . . .
C25 C 0.76352(16) 0.67226(9) 0.63007(16) 0.0205(4) Uani 1 1 d . . . . .
H25 H 0.737123 0.704375 0.662673 0.025 Uiso 1 1 calc R . . . .
C2 C 0.53400(17) 0.65884(9) 0.82006(16) 0.0230(4) Uani 1 1 d . . . . .
C13 C 0.50791(16) 0.81170(9) 0.68056(16) 0.0211(4) Uani 1 1 d . . . . .
H13A H 0.566049 0.800856 0.650370 0.025 Uiso 1 1 calc R . . . .
H13B H 0.546326 0.838490 0.747828 0.025 Uiso 1 1 calc R . . . .
C11 C 0.03421(17) 0.73669(9) 0.52261(17) 0.0231(4) Uani 1 1 d . . . . .
H11 H -0.042142 0.727517 0.467463 0.028 Uiso 1 1 calc R . . . .
C21 C 0.72361(16) 0.58975(9) 0.49781(16) 0.0211(4) Uani 1 1 d . . . . .
H21 H 0.669454 0.564702 0.439817 0.025 Uiso 1 1 calc R . . . .
C14 C 0.40806(16) 0.84474(9) 0.58992(16) 0.0198(4) Uani 1 1 d . . . . .
C34 C 0.31454(17) 0.50540(9) 0.30363(16) 0.0212(4) Uani 1 1 d . . . . .
H34 H 0.395804 0.498406 0.329167 0.025 Uiso 1 1 calc R . . . .
C24 C 0.88154(17) 0.66346(9) 0.66464(17) 0.0239(4) Uani 1 1 d . . . . .
H24 H 0.935856 0.688961 0.721546 0.029 Uiso 1 1 calc R . . . .
C30 C 0.15595(16) 0.56203(9) 0.31173(16) 0.0204(4) Uani 1 1 d . . . . .
H30 H 0.127928 0.594118 0.342917 0.024 Uiso 1 1 calc R . . . .
C18 C 0.26517(18) 0.84406(10) 0.40712(17) 0.0260(4) Uani 1 1 d . . . . .
H18 H 0.228394 0.824702 0.334644 0.031 Uiso 1 1 calc R . . . .
C22 C 0.84119(17) 0.58082(9) 0.53044(17) 0.0233(4) Uani 1 1 d . . . . .
H22 H 0.867623 0.550150 0.494879 0.028 Uiso 1 1 calc R . . . .
C10 C 0.05088(17) 0.77316(9) 0.61622(17) 0.0228(4) Uani 1 1 d . . . . .
H10 H -0.014145 0.789322 0.626176 0.027 Uiso 1 1 calc R . . . .
C23 C 0.92090(16) 0.61707(9) 0.61587(17) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.42277(19) 0.57490(10) 0.7367(2) 0.0286(5) Uani 1 1 d . . . . .
H6 H 0.365171 0.555937 0.671034 0.034 Uiso 1 1 calc R . . . .
C1 C 0.56703(16) 0.72278(9) 0.80360(16) 0.0225(4) Uani 1 1 d . . . . .
H1A H 0.594809 0.744788 0.877513 0.027 Uiso 1 1 calc R . . . .
H1B H 0.631517 0.721645 0.778652 0.027 Uiso 1 1 calc R . . . .
C31 C 0.07753(18) 0.52406(9) 0.23179(17) 0.0253(4) Uani 1 1 d . . . . .
H31 H -0.003763 0.530010 0.208299 0.030 Uiso 1 1 calc R . . . .
C15 C 0.36953(19) 0.89987(9) 0.61189(18) 0.0269(4) Uani 1 1 d . . . . .
H15 H 0.408371 0.918838 0.684510 0.032 Uiso 1 1 calc R . . . .
C32 C 0.11712(19) 0.47695(9) 0.18528(17) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.22074(19) 0.89881(10) 0.42245(18) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.155106 0.916462 0.362172 0.036 Uiso 1 1 calc R . . . .
C33 C 0.23609(18) 0.46680(9) 0.22289(17) 0.0246(4) Uani 1 1 d . . . . .
H33 H 0.263457 0.433679 0.193495 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2735(2) 0.92722(10) 0.52681(19) 0.0342(5) Uani 1 1 d . . . . .
H16 H 0.244877 0.964857 0.540439 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5881(2) 0.62870(12) 0.92420(18) 0.0340(5) Uani 1 1 d . . . . .
H3 H 0.645768 0.648377 0.988806 0.041 Uiso 1 1 calc R . . . .
C26 C 1.08321(19) 0.56323(12) 0.6108(2) 0.0377(6) Uani 1 1 d . . . . .
H26A H 1.058776 0.569958 0.528472 0.057 Uiso 1 1 calc GR . . . .
H26B H 1.052599 0.524264 0.622792 0.057 Uiso 1 1 calc GR . . . .
H26C H 1.168527 0.562778 0.649389 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.4720(2) 0.54209(11) 0.8372(2) 0.0395(6) Uani 1 1 d . . . . .
H5 H 0.448361 0.501569 0.841045 0.047 Uiso 1 1 calc R . . . .
C4 C 0.5562(2) 0.56947(12) 0.9316(2) 0.0443(7) Uani 1 1 d . . . . .
H4 H 0.592185 0.547781 1.001624 0.053 Uiso 1 1 calc R . . . .
C35 C 0.0680(2) 0.39885(12) 0.0447(2) 0.0463(7) Uani 1 1 d . . . . .
H35A H -0.000864 0.382552 -0.018995 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.108839 0.365948 0.097467 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.120212 0.417399 0.014651 0.069 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.82152(4) 0.86361(3) 0.74805(4) 0.03258(13) Uani 1 1 d . . . . .
O5 O 0.73217(14) 0.90808(8) 0.72619(15) 0.0416(4) Uani 1 1 d . . . . .
O8 O 0.78926(15) 0.80902(8) 0.78922(18) 0.0501(5) Uani 1 1 d . . . . .
O6 O 0.93009(14) 0.88530(9) 0.83430(15) 0.0460(5) Uani 1 1 d . . . . .
O7 O 0.83417(19) 0.85115(16) 0.64492(16) 0.0913(10) Uani 1 1 d . . . . .


_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 1.9325(13) . ?
Cu1 O2 1.9235(13) . ?
Cu1 N1 2.0588(15) . ?
Cu1 N3 1.9867(15) . ?
Cu1 N2 2.2991(16) . ?
O1 C19 1.279(2) . ?
O2 C28 1.285(2) . ?
O3 C23 1.364(2) . ?
O3 C26 1.431(3) . ?
N1 C7 1.487(2) . ?
N1 C13 1.494(2) . ?
N1 C1 1.485(2) . ?
N3 C8 1.342(2) . ?
N3 C12 1.346(2) . ?
O4 C32 1.358(2) . ?
O4 C35 1.424(3) . ?
N38 C14 1.344(2) . ?
N38 C18 1.332(3) . ?
N2 C2 1.338(3) . ?
N2 C6 1.341(3) . ?
C19 C20 1.484(2) . ?
C19 C27 1.408(3) . ?
C28 C29 1.488(3) . ?
C28 C27 1.398(3) . ?
C8 C7 1.507(2) . ?
C8 C9 1.388(3) . ?
C20 C25 1.398(3) . ?
C20 C21 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(3) . ?
C29 C34 1.400(3) . ?
C29 C30 1.400(3) . ?
C27 H27 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(3) . ?
C2 C1 1.510(3) . ?
C2 C3 1.390(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.500(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C14 C15 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(3) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.380(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C32 C33 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(3) . ?
C33 H33 0.9500 . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.374(4) . ?
C4 H4 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cl1 O5 1.4309(17) . ?
Cl1 O8 1.4395(19) . ?
Cl1 O6 1.4382(17) . ?
Cl1 O7 1.4222(19) . ?

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
O1 Cu1 N1 91.35(6) . . ?
O1 Cu1 N3 168.24(6) . . ?
O1 Cu1 N2 90.74(6) . . ?
O2 Cu1 O1 92.11(5) . . ?
O2 Cu1 N1 175.26(6) . . ?
O2 Cu1 N3 92.94(6) . . ?
O2 Cu1 N2 99.42(6) . . ?
N1 Cu1 N2 77.30(6) . . ?
N3 Cu1 N1 84.27(6) . . ?
N3 Cu1 N2 98.90(6) . . ?
C19 O1 Cu1 122.28(12) . . ?
C28 O2 Cu1 122.84(11) . . ?
C23 O3 C26 117.52(17) . . ?
C7 N1 Cu1 108.01(11) . . ?
C7 N1 C13 111.38(15) . . ?
C13 N1 Cu1 109.71(11) . . ?
C1 N1 Cu1 108.70(11) . . ?
C1 N1 C7 109.59(14) . . ?
C1 N1 C13 109.40(14) . . ?
C8 N3 Cu1 114.66(12) . . ?
C8 N3 C12 118.98(16) . . ?
C12 N3 Cu1 126.24(13) . . ?
C32 O4 C35 117.73(19) . . ?
C18 N38 C14 117.43(17) . . ?
C2 N2 Cu1 109.93(13) . . ?
C2 N2 C6 118.40(18) . . ?
C6 N2 Cu1 131.66(14) . . ?
O1 C19 C20 115.91(16) . . ?
O1 C19 C27 124.03(16) . . ?
C27 C19 C20 120.05(16) . . ?
O2 C28 C29 114.72(16) . . ?
O2 C28 C27 124.10(17) . . ?
C27 C28 C29 121.11(16) . . ?
N3 C8 C7 116.56(16) . . ?
N3 C8 C9 121.69(17) . . ?
C9 C8 C7 121.64(16) . . ?
C25 C20 C19 118.94(16) . . ?
C21 C20 C19 122.95(17) . . ?
C21 C20 C25 118.02(17) . . ?
N3 C12 H12 118.8 . . ?
N3 C12 C11 122.36(17) . . ?
C11 C12 H12 118.8 . . ?
C34 C29 C28 123.48(17) . . ?
C34 C29 C30 117.78(17) . . ?
C30 C29 C28 118.67(16) . . ?
C19 C27 H27 117.7 . . ?
C28 C27 C19 124.61(17) . . ?
C28 C27 H27 117.7 . . ?
N1 C7 C8 112.30(14) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.96(18) . . ?
C10 C9 H9 120.5 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.04(18) . . ?
C24 C25 H25 119.5 . . ?
N2 C2 C1 116.02(16) . . ?
N2 C2 C3 122.2(2) . . ?
C3 C2 C1 121.79(19) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 C14 110.59(15) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C11 H11 120.7 . . ?
C12 C11 C10 118.65(18) . . ?
C10 C11 H11 120.7 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.60(18) . . ?
C22 C21 H21 119.2 . . ?
N38 C14 C13 116.16(17) . . ?
N38 C14 C15 122.29(18) . . ?
C15 C14 C13 121.52(17) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.24(18) . . ?
C33 C34 H34 119.4 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.82(18) . . ?
C23 C24 H24 120.1 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.38(18) . . ?
C31 C30 H30 119.3 . . ?
N38 C18 H18 118.1 . . ?
N38 C18 C17 123.87(19) . . ?
C17 C18 H18 118.1 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.46(18) . . ?
C23 C22 H22 120.3 . . ?
C9 C10 C11 119.36(18) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
O3 C23 C24 115.66(18) . . ?
O3 C23 C22 124.37(18) . . ?
C22 C23 C24 119.97(17) . . ?
N2 C6 H6 118.6 . . ?
N2 C6 C5 122.9(2) . . ?
C5 C6 H6 118.6 . . ?
N1 C1 C2 110.99(15) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.01(19) . . ?
C32 C31 H31 120.0 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.27(19) . . ?
C16 C15 H15 120.4 . . ?
O4 C32 C31 115.35(19) . . ?
O4 C32 C33 124.7(2) . . ?
C31 C32 C33 119.99(18) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 H17 120.8 . . ?
C34 C33 C32 119.51(19) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(2) . . ?
C17 C16 H16 120.7 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C5 H5 120.8 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 Cl1 O8 109.00(11) . . ?
O5 Cl1 O6 110.08(12) . . ?
O6 Cl1 O8 108.67(11) . . ?
O7 Cl1 O5 109.48(12) . . ?
O7 Cl1 O8 109.68(17) . . ?
O7 Cl1 O6 109.90(14) . . ?

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 O1 C19 C20 -160.05(12) . . . . ?
Cu1 O1 C19 C27 19.6(2) . . . . ?
Cu1 O2 C28 C29 166.85(11) . . . . ?
Cu1 O2 C28 C27 -16.2(2) . . . . ?
Cu1 N1 C7 C8 -21.83(18) . . . . ?
Cu1 N1 C13 C14 59.12(17) . . . . ?
Cu1 N1 C1 C2 -45.79(17) . . . . ?
Cu1 N3 C8 C7 -7.1(2) . . . . ?
Cu1 N3 C8 C9 176.59(14) . . . . ?
Cu1 N3 C12 C11 -176.44(14) . . . . ?
Cu1 N2 C2 C1 -3.2(2) . . . . ?
Cu1 N2 C2 C3 178.99(16) . . . . ?
Cu1 N2 C6 C5 -178.32(16) . . . . ?
O1 C19 C20 C25 16.1(2) . . . . ?
O1 C19 C20 C21 -167.42(17) . . . . ?
O1 C19 C27 C28 5.8(3) . . . . ?
O2 C28 C29 C34 175.84(16) . . . . ?
O2 C28 C29 C30 -1.0(2) . . . . ?
O2 C28 C27 C19 -7.7(3) . . . . ?
N1 C13 C14 N38 -67.2(2) . . . . ?
N1 C13 C14 C15 110.9(2) . . . . ?
N3 C8 C7 N1 20.0(2) . . . . ?
N3 C8 C9 C10 0.2(3) . . . . ?
N3 C12 C11 C10 0.4(3) . . . . ?
O4 C32 C33 C34 177.84(18) . . . . ?
N38 C14 C15 C16 0.9(3) . . . . ?
N38 C18 C17 C16 0.2(3) . . . . ?
N2 C2 C1 N1 31.7(2) . . . . ?
N2 C2 C3 C4 -0.1(3) . . . . ?
N2 C6 C5 C4 -0.7(3) . . . . ?
C19 C20 C25 C24 173.77(17) . . . . ?
C19 C20 C21 C22 -174.38(18) . . . . ?
C28 C29 C34 C33 -174.61(17) . . . . ?
C28 C29 C30 C31 174.76(17) . . . . ?
C8 N3 C12 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C20 C19 C27 C28 -174.58(17) . . . . ?
C20 C25 C24 C23 1.0(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C12 N3 C8 C7 176.61(16) . . . . ?
C12 N3 C8 C9 0.3(3) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C29 C28 C27 C19 168.98(17) . . . . ?
C29 C34 C33 C32 0.1(3) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C27 C19 C20 C25 -163.61(17) . . . . ?
C27 C19 C20 C21 12.9(3) . . . . ?
C27 C28 C29 C34 -1.2(3) . . . . ?
C27 C28 C29 C30 -178.05(17) . . . . ?
C7 N1 C13 C14 -60.41(19) . . . . ?
C7 N1 C1 C2 72.05(19) . . . . ?
C7 C8 C9 C10 -175.91(18) . . . . ?
C9 C8 C7 N1 -163.71(17) . . . . ?
C25 C20 C21 C22 2.2(3) . . . . ?
C25 C24 C23 O3 -178.61(18) . . . . ?
C25 C24 C23 C22 1.7(3) . . . . ?
C2 N2 C6 C5 0.2(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C13 N1 C7 C8 98.71(17) . . . . ?
C13 N1 C1 C2 -165.57(15) . . . . ?
C13 C14 C15 C16 -177.1(2) . . . . ?
C21 C20 C25 C24 -2.9(3) . . . . ?
C21 C22 C23 O3 177.91(18) . . . . ?
C21 C22 C23 C24 -2.4(3) . . . . ?
C14 N38 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C34 C29 C30 C31 -2.3(3) . . . . ?
C30 C29 C34 C33 2.3(3) . . . . ?
C30 C31 C32 O4 -177.80(18) . . . . ?
C30 C31 C32 C33 2.5(3) . . . . ?
C18 N38 C14 C13 177.75(17) . . . . ?
C18 N38 C14 C15 -0.3(3) . . . . ?
C18 C17 C16 C15 0.4(3) . . . . ?
C6 N2 C2 C1 177.97(17) . . . . ?
C6 N2 C2 C3 0.2(3) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C1 N1 C7 C8 -140.09(16) . . . . ?
C1 N1 C13 C14 178.28(15) . . . . ?
C1 C2 C3 C4 -177.72(19) . . . . ?
C31 C32 C33 C34 -2.5(3) . . . . ?
C3 C2 C1 N1 -150.46(18) . . . . ?
C26 O3 C23 C24 179.00(19) . . . . ?
C26 O3 C23 C22 -1.3(3) . . . . ?
C35 O4 C32 C31 173.3(2) . . . . ?
C35 O4 C32 C33 -7.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.785
