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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_CuL2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1958458'
loop_
_audit_author_name
_audit_author_address
'Timothy M. Schwartz'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H33 Cl2 Cu N3 O'
_chemical_formula_sum            'C22 H33 Cl2 Cu N3 O'
_chemical_formula_weight         489.95
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8714(6)
_cell_length_b                   29.123(2)
_cell_length_c                   20.2519(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.706(4)
_cell_angle_gamma                90
_cell_volume                     4600.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    237(2)
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.8607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.24
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45376
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_temperature      237.13
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7658
_reflns_number_total             9345
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+4.5440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0808
_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:
 C9B(H9BA,H9BB), C6B(H6BA,H6BB), C15B(H15C,H15D), C12A(H12A,H12B), C6A(H6AA,
 H6AB), C15A(H15A,H15B), C16A(H16A,H16B), C14B(H14C,H14D), C7A(H7AA,H7AB),
 C9A(H9AA,H9AB), C14A(H14A,H14B), C12B(H12C,H12D), C7B(H7BA,H7BB), C16B(H16C,
 H16D)
2.b Aromatic/amide H refined with riding coordinates:
 C4B(H4B), C2A(H2A), C4A(H4A), C2B(H2B), C18A(H18A), C22B(H22B), C20A(H20A),
 C21B(H21B), C19A(H19A), C20B(H20B), C18B(H18B), C21A(H21A), C22A(H22A),
 C19B(H19B)
2.c Idealised Me refined as rotating group:
 C11B(H11D,H11E,H11F), C13B(H13D,H13E,H13F), C13A(H13A,H13B,H13C), C11A(H11A,
 H11B,H11C), C8A(H8AA,H8AB,H8AC), C10B(H10D,H10E,H10F), C8B(H8BA,H8BB,H8BC),
 C10A(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1A Cu 0.44861(4) 0.42231(2) 0.64308(2) 0.01420(7) Uani 1 1 d . . . . .
Cu1B Cu 0.38205(3) 0.63853(2) 0.89979(2) 0.01440(7) Uani 1 1 d . . . . .
Cl1A Cl 0.35929(8) 0.35145(2) 0.66523(3) 0.01902(13) Uani 1 1 d . . . . .
Cl2B Cl 0.56003(7) 0.60079(2) 0.82653(3) 0.01978(13) Uani 1 1 d . . . . .
Cl2A Cl 0.21167(8) 0.46391(2) 0.57971(3) 0.02119(13) Uani 1 1 d . . . . .
Cl1B Cl 0.49590(8) 0.62465(2) 1.00609(3) 0.02259(13) Uani 1 1 d . . . . .
O1A O 0.9341(2) 0.58298(5) 0.65066(8) 0.0185(4) Uani 1 1 d . . . . .
O1B O -0.1534(2) 0.73936(5) 0.71290(9) 0.0226(4) Uani 1 1 d . . . . .
N2A N 0.5963(2) 0.47579(6) 0.64098(9) 0.0149(4) Uani 1 1 d . . . . .
N2B N 0.2223(2) 0.66910(6) 0.83161(9) 0.0143(4) Uani 1 1 d . . . . .
N3B N 0.1726(2) 0.58919(6) 0.89135(10) 0.0161(4) Uani 1 1 d . . . . .
N1A N 0.6139(3) 0.39942(7) 0.57299(10) 0.0180(4) Uani 1 1 d . . . . .
N1B N 0.4997(2) 0.70619(7) 0.90192(10) 0.0155(4) Uani 1 1 d . . . . .
N3A N 0.4594(3) 0.44758(7) 0.74510(10) 0.0180(4) Uani 1 1 d . . . . .
C1A C 0.6977(3) 0.47931(8) 0.59318(11) 0.0147(5) Uani 1 1 d . . . . .
C5B C 0.0720(3) 0.64904(8) 0.80854(11) 0.0150(5) Uani 1 1 d . . . . .
C5A C 0.6029(3) 0.50718(8) 0.68970(11) 0.0152(5) Uani 1 1 d . . . . .
C4B C -0.0538(3) 0.67230(8) 0.76814(11) 0.0167(5) Uani 1 1 d . . . . .
H4B H -0.158885 0.658031 0.752855 0.020 Uiso 1 1 calc R . . . .
C2A C 0.8145(3) 0.51462(8) 0.59284(11) 0.0157(5) Uani 1 1 d . . . . .
H2A H 0.885463 0.516820 0.559166 0.019 Uiso 1 1 calc R . . . .
C4A C 0.7144(3) 0.54351(8) 0.69288(11) 0.0165(5) Uani 1 1 d . . . . .
H4A H 0.717260 0.565536 0.726949 0.020 Uiso 1 1 calc R . . . .
C1B C 0.2551(3) 0.71181(8) 0.81255(11) 0.0149(5) Uani 1 1 d . . . . .
C3A C 0.8239(3) 0.54694(8) 0.64398(11) 0.0155(5) Uani 1 1 d . . . . .
C3B C -0.0226(3) 0.71748(8) 0.75027(11) 0.0173(5) Uani 1 1 d . . . . .
C9B C 0.0749(3) 0.59951(8) 0.94815(12) 0.0206(5) Uani 1 1 d . . . . .
H9BA H 0.030852 0.630945 0.942603 0.025 Uiso 1 1 calc R . . . .
H9BB H 0.155638 0.598790 0.989421 0.025 Uiso 1 1 calc R . . . .
C6B C 0.0622(3) 0.59942(8) 0.82686(12) 0.0182(5) Uani 1 1 d . . . . .
H6BA H 0.099358 0.580491 0.791430 0.022 Uiso 1 1 calc R . . . .
H6BB H -0.056947 0.591415 0.830801 0.022 Uiso 1 1 calc R . . . .
C15B C 0.4333(3) 0.72837(8) 0.83763(11) 0.0172(5) Uani 1 1 d . . . . .
H15C H 0.509738 0.721369 0.804561 0.021 Uiso 1 1 calc R . . . .
H15D H 0.431674 0.761753 0.843576 0.021 Uiso 1 1 calc R . . . .
C17B C -0.3046(3) 0.80667(8) 0.67471(12) 0.0176(5) Uani 1 1 d . . . . .
C12A C 0.7641(3) 0.37918(8) 0.61874(12) 0.0217(5) Uani 1 1 d . . . . .
H12A H 0.804498 0.402301 0.652373 0.026 Uiso 1 1 calc R . . . .
H12B H 0.721868 0.352992 0.642200 0.026 Uiso 1 1 calc R . . . .
C6A C 0.4761(3) 0.49797(8) 0.73750(12) 0.0185(5) Uani 1 1 d . . . . .
H6AA H 0.515806 0.511997 0.780806 0.022 Uiso 1 1 calc R . . . .
H6AB H 0.364546 0.511310 0.720360 0.022 Uiso 1 1 calc R . . . .
C2B C 0.1364(3) 0.73720(8) 0.77164(11) 0.0171(5) Uani 1 1 d . . . . .
H2B H 0.162156 0.767079 0.758492 0.021 Uiso 1 1 calc R . . . .
C17A C 1.1605(3) 0.62848(8) 0.61681(11) 0.0173(5) Uani 1 1 d . . . . .
C15A C 0.6682(3) 0.44222(8) 0.54132(12) 0.0180(5) Uani 1 1 d . . . . .
H15A H 0.579134 0.451846 0.505491 0.022 Uiso 1 1 calc R . . . .
H15B H 0.773950 0.436572 0.521978 0.022 Uiso 1 1 calc R . . . .
C16A C 1.0502(3) 0.58685(8) 0.60060(12) 0.0181(5) Uani 1 1 d . . . . .
H16A H 0.984528 0.589984 0.556158 0.022 Uiso 1 1 calc R . . . .
H16B H 1.121774 0.559300 0.601034 0.022 Uiso 1 1 calc R . . . .
C18A C 1.1078(3) 0.67153(8) 0.59267(12) 0.0199(5) Uani 1 1 d . . . . .
H18A H 0.999051 0.675038 0.567627 0.024 Uiso 1 1 calc R . . . .
C14B C 0.6893(3) 0.69963(8) 0.90773(13) 0.0202(5) Uani 1 1 d . . . . .
H14C H 0.714032 0.679707 0.871196 0.024 Uiso 1 1 calc R . . . .
H14D H 0.727079 0.683415 0.949528 0.024 Uiso 1 1 calc R . . . .
C22B C -0.4181(3) 0.81460(8) 0.72016(12) 0.0208(5) Uani 1 1 d . . . . .
H22B H -0.382997 0.809237 0.765713 0.025 Uiso 1 1 calc R . . . .
C7A C 0.3157(3) 0.43603(9) 0.78262(12) 0.0216(5) Uani 1 1 d . . . . .
H7AA H 0.332844 0.452317 0.825341 0.026 Uiso 1 1 calc R . . . .
H7AB H 0.319677 0.403040 0.792273 0.026 Uiso 1 1 calc R . . . .
C20A C 1.3734(3) 0.70470(9) 0.64209(12) 0.0243(6) Uani 1 1 d . . . . .
H20A H 1.446234 0.730274 0.649673 0.029 Uiso 1 1 calc R . . . .
C9A C 0.6224(3) 0.42737(9) 0.78045(12) 0.0209(5) Uani 1 1 d . . . . .
H9AA H 0.714480 0.433776 0.753644 0.025 Uiso 1 1 calc R . . . .
H9AB H 0.608410 0.393956 0.781636 0.025 Uiso 1 1 calc R . . . .
C14A C 0.5462(3) 0.36422(8) 0.52319(12) 0.0212(5) Uani 1 1 d . . . . .
H14A H 0.537716 0.334881 0.546227 0.025 Uiso 1 1 calc R . . . .
H14B H 0.628580 0.360204 0.491409 0.025 Uiso 1 1 calc R . . . .
C12B C 0.4568(3) 0.73404(9) 0.95935(12) 0.0213(5) Uani 1 1 d . . . . .
H12C H 0.514680 0.763815 0.958924 0.026 Uiso 1 1 calc R . . . .
H12D H 0.502281 0.718387 1.000809 0.026 Uiso 1 1 calc R . . . .
C21B C -0.5821(3) 0.83026(8) 0.69945(13) 0.0246(6) Uani 1 1 d . . . . .
H21B H -0.658031 0.835495 0.730755 0.029 Uiso 1 1 calc R . . . .
C7B C 0.2223(3) 0.53970(8) 0.88865(13) 0.0220(5) Uani 1 1 d . . . . .
H7BA H 0.285047 0.535324 0.850472 0.026 Uiso 1 1 calc R . . . .
H7BB H 0.117503 0.521236 0.880658 0.026 Uiso 1 1 calc R . . . .
C11B C 0.2673(3) 0.74226(9) 0.95942(13) 0.0239(6) Uani 1 1 d . . . . .
H11D H 0.223033 0.760452 0.920794 0.036 Uiso 1 1 calc GR . . . .
H11E H 0.249337 0.758572 0.999673 0.036 Uiso 1 1 calc GR . . . .
H11F H 0.207774 0.713031 0.957852 0.036 Uiso 1 1 calc GR . . . .
C16B C -0.1303(3) 0.78773(8) 0.69839(14) 0.0235(6) Uani 1 1 d . . . . .
H16C H -0.055100 0.791223 0.663854 0.028 Uiso 1 1 calc R . . . .
H16D H -0.078627 0.803955 0.738524 0.028 Uiso 1 1 calc R . . . .
C19A C 1.2139(3) 0.70933(9) 0.60515(12) 0.0230(5) Uani 1 1 d . . . . .
H19A H 1.177085 0.738276 0.588369 0.028 Uiso 1 1 calc R . . . .
C20B C -0.6345(3) 0.83824(9) 0.63233(13) 0.0248(6) Uani 1 1 d . . . . .
H20B H -0.746744 0.848363 0.617858 0.030 Uiso 1 1 calc R . . . .
C13B C 0.7957(3) 0.74317(9) 0.90632(14) 0.0264(6) Uani 1 1 d . . . . .
H13D H 0.751574 0.761417 0.867726 0.040 Uiso 1 1 calc GR . . . .
H13E H 0.914137 0.735066 0.903788 0.040 Uiso 1 1 calc GR . . . .
H13F H 0.789045 0.760787 0.946545 0.040 Uiso 1 1 calc GR . . . .
C13A C 0.3741(4) 0.37540(10) 0.48509(13) 0.0290(6) Uani 1 1 d . . . . .
H13A H 0.338649 0.350740 0.454076 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.381743 0.403807 0.460665 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.290701 0.378861 0.515930 0.044 Uiso 1 1 calc GR . . . .
C18B C -0.3567(3) 0.81589(9) 0.60812(12) 0.0246(6) Uani 1 1 d . . . . .
H18B H -0.279898 0.811693 0.576872 0.030 Uiso 1 1 calc R . . . .
C11A C 0.9156(3) 0.36328(9) 0.58654(13) 0.0262(6) Uani 1 1 d . . . . .
H11A H 0.877568 0.341335 0.551632 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.998823 0.348828 0.619760 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.967858 0.389433 0.567491 0.039 Uiso 1 1 calc GR . . . .
C8A C 0.1396(3) 0.44775(10) 0.74717(14) 0.0282(6) Uani 1 1 d . . . . .
H8AA H 0.122526 0.432755 0.704019 0.042 Uiso 1 1 calc GR . . . .
H8AB H 0.130144 0.480740 0.741125 0.042 Uiso 1 1 calc GR . . . .
H8AC H 0.053115 0.437286 0.773616 0.042 Uiso 1 1 calc GR . . . .
C10B C -0.0747(3) 0.56796(10) 0.95703(14) 0.0292(6) Uani 1 1 d . . . . .
H10D H -0.156299 0.568056 0.916617 0.044 Uiso 1 1 calc GR . . . .
H10E H -0.130584 0.578740 0.994006 0.044 Uiso 1 1 calc GR . . . .
H10F H -0.032647 0.536985 0.966106 0.044 Uiso 1 1 calc GR . . . .
C21A C 1.4254(3) 0.66248(10) 0.66780(14) 0.0285(6) Uani 1 1 d . . . . .
H21A H 1.532710 0.659310 0.693996 0.034 Uiso 1 1 calc R . . . .
C22A C 1.3189(3) 0.62448(9) 0.65498(13) 0.0253(6) Uani 1 1 d . . . . .
H22A H 1.355345 0.595696 0.672522 0.030 Uiso 1 1 calc R . . . .
C19B C -0.5223(4) 0.83134(10) 0.58720(13) 0.0284(6) Uani 1 1 d . . . . .
H19B H -0.557393 0.837078 0.541747 0.034 Uiso 1 1 calc R . . . .
C8B C 0.3305(4) 0.52167(9) 0.94990(13) 0.0277(6) Uani 1 1 d . . . . .
H8BA H 0.348789 0.488976 0.944943 0.042 Uiso 1 1 calc GR . . . .
H8BB H 0.272453 0.527011 0.988520 0.042 Uiso 1 1 calc GR . . . .
H8BC H 0.440209 0.537360 0.955775 0.042 Uiso 1 1 calc GR . . . .
C10A C 0.6812(4) 0.44382(11) 0.85155(13) 0.0337(7) Uani 1 1 d . . . . .
H10A H 0.696199 0.476882 0.851594 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.789241 0.429248 0.868325 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.595582 0.435768 0.879818 0.050 Uiso 1 1 calc GR . . . .


_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
Cu1A Cl1A 2.2447(6) . ?
Cu1A Cl2A 2.4394(6) . ?
Cu1A N2A 1.9473(19) . ?
Cu1A N1A 2.156(2) . ?
Cu1A N3A 2.184(2) . ?
Cu1B Cl2B 2.4350(6) . ?
Cu1B Cl1B 2.2548(6) . ?
Cu1B N2B 1.9532(19) . ?
Cu1B N3B 2.176(2) . ?
Cu1B N1B 2.1751(19) . ?
O1A C3A 1.357(3) . ?
O1A C16A 1.457(3) . ?
O1B C3B 1.353(3) . ?
O1B C16B 1.455(3) . ?
N2A C1A 1.339(3) . ?
N2A C5A 1.341(3) . ?
N2B C5B 1.346(3) . ?
N2B C1B 1.338(3) . ?
N3B C9B 1.497(3) . ?
N3B C6B 1.498(3) . ?
N3B C7B 1.496(3) . ?
N1A C12A 1.520(3) . ?
N1A C15A 1.490(3) . ?
N1A C14A 1.486(3) . ?
N1B C15B 1.484(3) . ?
N1B C14B 1.494(3) . ?
N1B C12B 1.493(3) . ?
N3A C6A 1.483(3) . ?
N3A C7A 1.484(3) . ?
N3A C9A 1.503(3) . ?
C1A C2A 1.380(3) . ?
C1A C15A 1.503(3) . ?
C5B C4B 1.375(3) . ?
C5B C6B 1.496(3) . ?
C5A C4A 1.371(3) . ?
C5A C6A 1.505(3) . ?
C4B H4B 0.9400 . ?
C4B C3B 1.395(3) . ?
C2A H2A 0.9400 . ?
C2A C3A 1.394(3) . ?
C4A H4A 0.9400 . ?
C4A C3A 1.401(3) . ?
C1B C15B 1.505(3) . ?
C1B C2B 1.378(3) . ?
C3B C2B 1.392(3) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B C10B 1.524(3) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C17B C22B 1.385(3) . ?
C17B C16B 1.497(3) . ?
C17B C18B 1.382(3) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A C11A 1.506(4) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C2B H2B 0.9400 . ?
C17A C16A 1.502(3) . ?
C17A C18A 1.389(3) . ?
C17A C22A 1.381(4) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C18A H18A 0.9400 . ?
C18A C19A 1.385(3) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B C13B 1.522(3) . ?
C22B H22B 0.9400 . ?
C22B C21B 1.380(4) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A C8A 1.513(4) . ?
C20A H20A 0.9400 . ?
C20A C19A 1.379(4) . ?
C20A C21A 1.376(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A C10A 1.529(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A C13A 1.502(4) . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B C11B 1.511(4) . ?
C21B H21B 0.9400 . ?
C21B C20B 1.386(4) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B C8B 1.502(4) . ?
C11B H11D 0.9700 . ?
C11B H11E 0.9700 . ?
C11B H11F 0.9700 . ?
C16B H16C 0.9800 . ?
C16B H16D 0.9800 . ?
C19A H19A 0.9400 . ?
C20B H20B 0.9400 . ?
C20B C19B 1.368(4) . ?
C13B H13D 0.9700 . ?
C13B H13E 0.9700 . ?
C13B H13F 0.9700 . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C18B H18B 0.9400 . ?
C18B C19B 1.390(4) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10B H10D 0.9700 . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
C21A H21A 0.9400 . ?
C21A C22A 1.391(4) . ?
C22A H22A 0.9400 . ?
C19B H19B 0.9400 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B H8BC 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?

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
Cl1A Cu1A Cl2A 108.89(2) . . ?
N2A Cu1A Cl1A 160.65(6) . . ?
N2A Cu1A Cl2A 90.46(6) . . ?
N2A Cu1A N1A 79.52(8) . . ?
N2A Cu1A N3A 78.67(8) . . ?
N1A Cu1A Cl1A 94.59(5) . . ?
N1A Cu1A Cl2A 107.07(6) . . ?
N1A Cu1A N3A 140.95(8) . . ?
N3A Cu1A Cl1A 95.41(5) . . ?
N3A Cu1A Cl2A 105.10(6) . . ?
Cl1B Cu1B Cl2B 108.26(2) . . ?
N2B Cu1B Cl2B 98.26(6) . . ?
N2B Cu1B Cl1B 153.18(6) . . ?
N2B Cu1B N3B 80.57(8) . . ?
N2B Cu1B N1B 80.40(8) . . ?
N3B Cu1B Cl2B 98.38(5) . . ?
N3B Cu1B Cl1B 99.00(5) . . ?
N1B Cu1B Cl2B 98.21(5) . . ?
N1B Cu1B Cl1B 91.70(5) . . ?
N1B Cu1B N3B 156.30(7) . . ?
C3A O1A C16A 116.26(17) . . ?
C3B O1B C16B 117.54(18) . . ?
C1A N2A Cu1A 119.53(15) . . ?
C1A N2A C5A 120.8(2) . . ?
C5A N2A Cu1A 119.57(15) . . ?
C5B N2B Cu1B 120.02(15) . . ?
C1B N2B Cu1B 119.77(16) . . ?
C1B N2B C5B 119.9(2) . . ?
C9B N3B Cu1B 105.59(14) . . ?
C9B N3B C6B 109.40(18) . . ?
C6B N3B Cu1B 106.37(13) . . ?
C7B N3B Cu1B 116.09(15) . . ?
C7B N3B C9B 112.66(18) . . ?
C7B N3B C6B 106.48(18) . . ?
C12A N1A Cu1A 101.98(14) . . ?
C15A N1A Cu1A 104.96(14) . . ?
C15A N1A C12A 110.00(19) . . ?
C14A N1A Cu1A 117.85(15) . . ?
C14A N1A C12A 108.97(18) . . ?
C14A N1A C15A 112.47(18) . . ?
C15B N1B Cu1B 106.13(13) . . ?
C15B N1B C14B 110.82(18) . . ?
C15B N1B C12B 110.92(18) . . ?
C14B N1B Cu1B 107.69(14) . . ?
C12B N1B Cu1B 111.56(14) . . ?
C12B N1B C14B 109.63(18) . . ?
C6A N3A Cu1A 103.18(14) . . ?
C6A N3A C7A 111.19(19) . . ?
C6A N3A C9A 110.81(19) . . ?
C7A N3A Cu1A 118.20(15) . . ?
C7A N3A C9A 109.14(19) . . ?
C9A N3A Cu1A 103.97(14) . . ?
N2A C1A C2A 121.5(2) . . ?
N2A C1A C15A 113.5(2) . . ?
C2A C1A C15A 125.0(2) . . ?
N2B C5B C4B 121.5(2) . . ?
N2B C5B C6B 113.9(2) . . ?
C4B C5B C6B 124.5(2) . . ?
N2A C5A C4A 121.5(2) . . ?
N2A C5A C6A 112.8(2) . . ?
C4A C5A C6A 125.7(2) . . ?
C5B C4B H4B 120.6 . . ?
C5B C4B C3B 118.8(2) . . ?
C3B C4B H4B 120.6 . . ?
C1A C2A H2A 121.0 . . ?
C1A C2A C3A 117.9(2) . . ?
C3A C2A H2A 121.0 . . ?
C5A C4A H4A 120.9 . . ?
C5A C4A C3A 118.2(2) . . ?
C3A C4A H4A 120.9 . . ?
N2B C1B C15B 114.1(2) . . ?
N2B C1B C2B 122.0(2) . . ?
C2B C1B C15B 123.8(2) . . ?
O1A C3A C2A 124.5(2) . . ?
O1A C3A C4A 115.5(2) . . ?
C2A C3A C4A 120.0(2) . . ?
O1B C3B C4B 116.2(2) . . ?
O1B C3B C2B 124.4(2) . . ?
C2B C3B C4B 119.4(2) . . ?
N3B C9B H9BA 108.0 . . ?
N3B C9B H9BB 108.0 . . ?
N3B C9B C10B 117.0(2) . . ?
H9BA C9B H9BB 107.3 . . ?
C10B C9B H9BA 108.0 . . ?
C10B C9B H9BB 108.0 . . ?
N3B C6B H6BA 109.3 . . ?
N3B C6B H6BB 109.3 . . ?
C5B C6B N3B 111.41(19) . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?
N1B C15B C1B 111.05(18) . . ?
N1B C15B H15C 109.4 . . ?
N1B C15B H15D 109.4 . . ?
C1B C15B H15C 109.4 . . ?
C1B C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
C22B C17B C16B 119.6(2) . . ?
C18B C17B C22B 118.8(2) . . ?
C18B C17B C16B 121.6(2) . . ?
N1A C12A H12A 108.1 . . ?
N1A C12A H12B 108.1 . . ?
H12A C12A H12B 107.3 . . ?
C11A C12A N1A 116.8(2) . . ?
C11A C12A H12A 108.1 . . ?
C11A C12A H12B 108.1 . . ?
N3A C6A C5A 108.57(19) . . ?
N3A C6A H6AA 110.0 . . ?
N3A C6A H6AB 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
C1B C2B C3B 118.3(2) . . ?
C1B C2B H2B 120.8 . . ?
C3B C2B H2B 120.8 . . ?
C18A C17A C16A 121.0(2) . . ?
C22A C17A C16A 120.4(2) . . ?
C22A C17A C18A 118.5(2) . . ?
N1A C15A C1A 109.07(18) . . ?
N1A C15A H15A 109.9 . . ?
N1A C15A H15B 109.9 . . ?
C1A C15A H15A 109.9 . . ?
C1A C15A H15B 109.9 . . ?
H15A C15A H15B 108.3 . . ?
O1A C16A C17A 107.96(18) . . ?
O1A C16A H16A 110.1 . . ?
O1A C16A H16B 110.1 . . ?
C17A C16A H16A 110.1 . . ?
C17A C16A H16B 110.1 . . ?
H16A C16A H16B 108.4 . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A C17A 120.6(2) . . ?
C19A C18A H18A 119.7 . . ?
N1B C14B H14C 108.3 . . ?
N1B C14B H14D 108.3 . . ?
N1B C14B C13B 116.0(2) . . ?
H14C C14B H14D 107.4 . . ?
C13B C14B H14C 108.3 . . ?
C13B C14B H14D 108.3 . . ?
C17B C22B H22B 119.6 . . ?
C21B C22B C17B 120.9(2) . . ?
C21B C22B H22B 119.6 . . ?
N3A C7A H7AA 108.6 . . ?
N3A C7A H7AB 108.6 . . ?
N3A C7A C8A 114.8(2) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C21A C20A C19A 119.7(2) . . ?
N3A C9A H9AA 108.0 . . ?
N3A C9A H9AB 108.0 . . ?
N3A C9A C10A 117.2(2) . . ?
H9AA C9A H9AB 107.2 . . ?
C10A C9A H9AA 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
N1A C14A H14A 108.6 . . ?
N1A C14A H14B 108.6 . . ?
N1A C14A C13A 114.6(2) . . ?
H14A C14A H14B 107.6 . . ?
C13A C14A H14A 108.6 . . ?
C13A C14A H14B 108.6 . . ?
N1B C12B H12C 108.7 . . ?
N1B C12B H12D 108.7 . . ?
N1B C12B C11B 114.4(2) . . ?
H12C C12B H12D 107.6 . . ?
C11B C12B H12C 108.7 . . ?
C11B C12B H12D 108.7 . . ?
C22B C21B H21B 120.1 . . ?
C22B C21B C20B 119.8(2) . . ?
C20B C21B H21B 120.1 . . ?
N3B C7B H7BA 108.4 . . ?
N3B C7B H7BB 108.4 . . ?
N3B C7B C8B 115.4(2) . . ?
H7BA C7B H7BB 107.5 . . ?
C8B C7B H7BA 108.4 . . ?
C8B C7B H7BB 108.4 . . ?
C12B C11B H11D 109.5 . . ?
C12B C11B H11E 109.5 . . ?
C12B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O1B C16B C17B 106.68(19) . . ?
O1B C16B H16C 110.4 . . ?
O1B C16B H16D 110.4 . . ?
C17B C16B H16C 110.4 . . ?
C17B C16B H16D 110.4 . . ?
H16C C16B H16D 108.6 . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A C18A 120.3(2) . . ?
C20A C19A H19A 119.9 . . ?
C21B C20B H20B 120.1 . . ?
C19B C20B C21B 119.8(2) . . ?
C19B C20B H20B 120.1 . . ?
C14B C13B H13D 109.5 . . ?
C14B C13B H13E 109.5 . . ?
C14B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C14A C13A H13A 109.5 . . ?
C14A C13A H13B 109.5 . . ?
C14A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C17B C18B H18B 119.9 . . ?
C17B C18B C19B 120.2(2) . . ?
C19B C18B H18B 119.9 . . ?
C12A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
C12A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 119.9(2) . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A C21A 120.9(2) . . ?
C17A C22A H22A 119.6 . . ?
C21A C22A H22A 119.6 . . ?
C20B C19B C18B 120.5(2) . . ?
C20B C19B H19B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_CuL4Cl2
_database_code_depnum_ccdc_archive 'CCDC 1958462'
loop_
_audit_author_name
_audit_author_address
'Timothy Schwartz'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_audit_creation_date             2019-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H26 Cl3 Cu N3'
_chemical_formula_sum            'C15 H26 Cl3 Cu N3'
_chemical_formula_weight         418.28
_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'

_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                   10.9290(14)
_cell_length_b                   12.3008(15)
_cell_length_c                   13.8638(17)
_cell_angle_alpha                90.396(5)
_cell_angle_beta                 90.024(5)
_cell_angle_gamma                95.321(5)
_cell_volume                     1855.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0652 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.7854. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19027
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.797
_diffrn_ambient_temperature      249.19
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5974
_reflns_number_total             7472
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.101
_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)+(0.0040P)²+6.5288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7603(12)
 0.2397(12)
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.a Secondary CH2 refined with riding coordinates:
 C15A(H15C,H15D), C15B(H15A,H15B), C6B(H6BA,H6BB), C6A(H6AA,H6AB), C14A(H14C,
 H14D), C12A(H12C,H12D), C7B(H7BA,H7BB), C14B(H14A,H14B), C9B(H9BA,H9BB),
 C7A(H7AA,H7AB), C9A(H9AA,H9AB), C12B(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C4B(H4B), C2B(H2B), C2A(H2A), C4A(H4A)
3.c Idealised Me refined as rotating group:
 C8B(H8BA,H8BB,H8BC), C11A(H11D,H11E,H11F), C11B(H11A,H11B,H11C), C13B(H13A,
 H13B,H13C), C8A(H8AA,H8AB,H8AC), C10B(H10A,H10B,H10C), C13A(H13D,H13E,H13F),
 C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu01 Cu 0.14958(7) 0.35648(5) 0.22013(5) 0.01337(16) Uani 1 1 d . . . . .
Cu02 Cu 0.65411(6) -0.16446(5) 0.28937(5) 0.01316(16) Uani 1 1 d . . . . .
Cl2B Cl 0.34187(13) 0.31163(11) 0.29877(11) 0.0168(3) Uani 1 1 d . . . . .
Cl3B Cl 0.43579(14) 0.58548(11) -0.13860(11) 0.0185(3) Uani 1 1 d . . . . .
Cl2A Cl 0.84275(13) -0.17780(12) 0.19364(11) 0.0177(3) Uani 1 1 d . . . . .
Cl3A Cl 0.93984(13) 0.08082(11) 0.64290(10) 0.0164(3) Uani 1 1 d . . . . .
Cl1B Cl -0.00055(14) 0.29124(11) 0.32164(11) 0.0183(3) Uani 1 1 d . . . . .
Cl1A Cl 0.50435(13) -0.24416(11) 0.19539(11) 0.0189(3) Uani 1 1 d . . . . .
N2A N 0.7457(4) -0.0902(4) 0.3956(3) 0.0134(10) Uani 1 1 d . . . . .
N2B N 0.2398(4) 0.4289(4) 0.1137(3) 0.0123(10) Uani 1 1 d . . . . .
N3B N 0.1380(4) 0.2252(4) 0.1153(3) 0.0128(10) Uani 1 1 d . . . . .
N3A N 0.6257(4) 0.0023(4) 0.2577(3) 0.0154(11) Uani 1 1 d . . . . .
N1B N 0.1385(4) 0.5241(4) 0.2626(3) 0.0138(10) Uani 1 1 d . . . . .
N1A N 0.6585(5) -0.3006(4) 0.3844(3) 0.0148(11) Uani 1 1 d . . . . .
C1A C 0.7796(5) -0.1483(5) 0.4693(4) 0.0142(12) Uani 1 1 d . . . . .
C4B C 0.3354(5) 0.4110(5) -0.0400(4) 0.0148(13) Uani 1 1 d . . . . .
H4B H 0.358098 0.367466 -0.091800 0.018 Uiso 1 1 calc R . . . .
C5A C 0.7723(5) 0.0186(4) 0.3918(4) 0.0131(12) Uani 1 1 d . . . . .
C1B C 0.2645(5) 0.5367(5) 0.1133(4) 0.0143(12) Uani 1 1 d . . . . .
C2B C 0.3251(5) 0.5898(5) 0.0364(4) 0.0155(13) Uani 1 1 d . . . . .
H2B H 0.342537 0.666112 0.036139 0.019 Uiso 1 1 calc R . . . .
C5B C 0.2769(5) 0.3649(4) 0.0406(4) 0.0131(12) Uani 1 1 d . . . . .
C3B C 0.3594(5) 0.5242(5) -0.0413(4) 0.0147(12) Uani 1 1 d . . . . .
C15A C 0.7577(5) -0.2711(4) 0.4557(4) 0.0152(13) Uani 1 1 d . . . . .
H15C H 0.833733 -0.299579 0.433576 0.018 Uiso 1 1 calc R . . . .
H15D H 0.735174 -0.305083 0.517699 0.018 Uiso 1 1 calc R . . . .
C15B C 0.2302(6) 0.5924(4) 0.2051(5) 0.0186(13) Uani 1 1 d . . . . .
H15A H 0.304366 0.609901 0.244038 0.022 Uiso 1 1 calc R . . . .
H15B H 0.196640 0.661234 0.189069 0.022 Uiso 1 1 calc R . . . .
C2A C 0.8403(5) -0.0978(5) 0.5474(4) 0.0144(12) Uani 1 1 d . . . . .
H2A H 0.864442 -0.138807 0.599906 0.017 Uiso 1 1 calc R . . . .
C3A C 0.8646(5) 0.0147(5) 0.5463(4) 0.0145(12) Uani 1 1 d . . . . .
C6B C 0.2541(5) 0.2455(5) 0.0597(4) 0.0160(13) Uani 1 1 d . . . . .
H6BA H 0.247419 0.204847 -0.001433 0.019 Uiso 1 1 calc R . . . .
H6BB H 0.322640 0.220605 0.096553 0.019 Uiso 1 1 calc R . . . .
C4A C 0.8316(6) 0.0739(5) 0.4670(4) 0.0169(13) Uani 1 1 d . . . . .
H4A H 0.849485 0.150098 0.464961 0.020 Uiso 1 1 calc R . . . .
C6A C 0.7385(5) 0.0645(5) 0.2957(4) 0.0171(13) Uani 1 1 d . . . . .
H6AA H 0.724334 0.141622 0.303502 0.021 Uiso 1 1 calc R . . . .
H6AB H 0.806185 0.059785 0.250021 0.021 Uiso 1 1 calc R . . . .
C14A C 0.6881(6) -0.3967(5) 0.3251(4) 0.0196(13) Uani 1 1 d . . . . .
H14C H 0.763633 -0.376163 0.288870 0.024 Uiso 1 1 calc R . . . .
H14D H 0.621912 -0.413254 0.278075 0.024 Uiso 1 1 calc R . . . .
C12A C 0.5380(6) -0.3242(5) 0.4337(4) 0.0189(13) Uani 1 1 d . . . . .
H12C H 0.544969 -0.382746 0.480474 0.023 Uiso 1 1 calc R . . . .
H12D H 0.476245 -0.350722 0.385766 0.023 Uiso 1 1 calc R . . . .
C7B C 0.1335(6) 0.1179(4) 0.1636(4) 0.0177(13) Uani 1 1 d . . . . .
H7BA H 0.055108 0.106171 0.198023 0.021 Uiso 1 1 calc R . . . .
H7BB H 0.199065 0.121372 0.212073 0.021 Uiso 1 1 calc R . . . .
C14B C 0.1672(6) 0.5368(4) 0.3680(4) 0.0164(13) Uani 1 1 d . . . . .
H14A H 0.248833 0.512357 0.379266 0.020 Uiso 1 1 calc R . . . .
H14B H 0.107894 0.487920 0.403737 0.020 Uiso 1 1 calc R . . . .
C8B C 0.1465(6) 0.0188(5) 0.0988(5) 0.0219(14) Uani 1 1 d . . . . .
H8BA H 0.084031 0.015268 0.048887 0.033 Uiso 1 1 calc GR . . . .
H8BB H 0.136542 -0.047148 0.137115 0.033 Uiso 1 1 calc GR . . . .
H8BC H 0.227275 0.025182 0.069242 0.033 Uiso 1 1 calc GR . . . .
C9B C 0.0348(5) 0.2313(5) 0.0446(4) 0.0185(13) Uani 1 1 d . . . . .
H9BA H 0.047491 0.181771 -0.009386 0.022 Uiso 1 1 calc R . . . .
H9BB H 0.039272 0.305529 0.018891 0.022 Uiso 1 1 calc R . . . .
C11A C 0.4940(6) -0.2261(5) 0.4858(5) 0.0239(14) Uani 1 1 d . . . . .
H11D H 0.486065 -0.167959 0.439958 0.036 Uiso 1 1 calc GR . . . .
H11E H 0.552995 -0.201122 0.535257 0.036 Uiso 1 1 calc GR . . . .
H11F H 0.414891 -0.246669 0.515320 0.036 Uiso 1 1 calc GR . . . .
C7A C 0.6146(6) 0.0165(5) 0.1512(4) 0.0215(14) Uani 1 1 d . . . . .
H7AA H 0.546964 -0.034636 0.127554 0.026 Uiso 1 1 calc R . . . .
H7AB H 0.690274 -0.003660 0.120756 0.026 Uiso 1 1 calc R . . . .
C9A C 0.5201(5) 0.0421(5) 0.3121(4) 0.0192(13) Uani 1 1 d . . . . .
H9AA H 0.520748 0.120937 0.302267 0.023 Uiso 1 1 calc R . . . .
H9AB H 0.533021 0.030321 0.381026 0.023 Uiso 1 1 calc R . . . .
C11B C -0.0326(6) 0.5281(5) 0.1426(5) 0.0262(15) Uani 1 1 d . . . . .
H11A H 0.023166 0.565631 0.096722 0.039 Uiso 1 1 calc GR . . . .
H11B H -0.114233 0.551590 0.134241 0.039 Uiso 1 1 calc GR . . . .
H11C H -0.035258 0.449945 0.131694 0.039 Uiso 1 1 calc GR . . . .
C12B C 0.0118(5) 0.5549(5) 0.2440(4) 0.0201(13) Uani 1 1 d . . . . .
H12A H 0.010249 0.633411 0.255505 0.024 Uiso 1 1 calc R . . . .
H12B H -0.044839 0.516496 0.289838 0.024 Uiso 1 1 calc R . . . .
C13B C 0.1656(6) 0.6514(5) 0.4100(5) 0.0254(15) Uani 1 1 d . . . . .
H13A H 0.221131 0.701744 0.373553 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.191767 0.651655 0.476841 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.082987 0.673814 0.406220 0.038 Uiso 1 1 calc GR . . . .
C8A C 0.5922(6) 0.1305(5) 0.1186(5) 0.0251(15) Uani 1 1 d . . . . .
H8AA H 0.591176 0.132760 0.048731 0.038 Uiso 1 1 calc GR . . . .
H8AB H 0.657236 0.182474 0.142987 0.038 Uiso 1 1 calc GR . . . .
H8AC H 0.513722 0.149131 0.143413 0.038 Uiso 1 1 calc GR . . . .
C10B C -0.0928(6) 0.2030(5) 0.0841(5) 0.0262(15) Uani 1 1 d . . . . .
H10A H -0.153027 0.218244 0.035789 0.039 Uiso 1 1 calc GR . . . .
H10B H -0.104143 0.246533 0.141423 0.039 Uiso 1 1 calc GR . . . .
H10C H -0.103114 0.126155 0.100309 0.039 Uiso 1 1 calc GR . . . .
C13A C 0.7054(7) -0.5006(5) 0.3817(5) 0.0270(15) Uani 1 1 d . . . . .
H13D H 0.726792 -0.557367 0.337626 0.041 Uiso 1 1 calc GR . . . .
H13E H 0.629526 -0.524689 0.414749 0.041 Uiso 1 1 calc GR . . . .
H13F H 0.770666 -0.485564 0.428679 0.041 Uiso 1 1 calc GR . . . .
C10A C 0.3952(5) -0.0109(5) 0.2848(5) 0.0266(15) Uani 1 1 d . . . . .
H10D H 0.381840 -0.001679 0.216303 0.040 Uiso 1 1 calc GR . . . .
H10E H 0.332774 0.022996 0.320945 0.040 Uiso 1 1 calc GR . . . .
H10F H 0.390577 -0.088108 0.299612 0.040 Uiso 1 1 calc GR . . . .


_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
Cu01 Cl2B 2.4761(16) . ?
Cu01 Cl1B 2.2561(16) . ?
Cu01 N2B 1.949(5) . ?
Cu01 N3B 2.159(5) . ?
Cu01 N1B 2.155(5) . ?
Cu02 Cl2A 2.4699(16) . ?
Cu02 Cl1A 2.2406(16) . ?
Cu02 N2A 1.953(5) . ?
Cu02 N3A 2.151(5) . ?
Cu02 N1A 2.143(5) . ?
Cl3B C3B 1.728(6) . ?
Cl3A C3A 1.730(6) . ?
N2A C1A 1.323(7) . ?
N2A C5A 1.344(7) . ?
N2B C1B 1.328(7) . ?
N2B C5B 1.364(7) . ?
N3B C6B 1.487(7) . ?
N3B C7B 1.481(7) . ?
N3B C9B 1.501(7) . ?
N3A C6A 1.485(7) . ?
N3A C7A 1.494(7) . ?
N3A C9A 1.497(7) . ?
N1B C15B 1.484(7) . ?
N1B C14B 1.498(7) . ?
N1B C12B 1.492(7) . ?
N1A C15A 1.484(7) . ?
N1A C14A 1.495(7) . ?
N1A C12A 1.489(7) . ?
C1A C15A 1.518(8) . ?
C1A C2A 1.383(8) . ?
C4B H4B 0.9400 . ?
C4B C5B 1.385(8) . ?
C4B C3B 1.393(8) . ?
C5A C4A 1.370(8) . ?
C5A C6A 1.510(8) . ?
C1B C2B 1.390(8) . ?
C1B C15B 1.504(8) . ?
C2B H2B 0.9400 . ?
C2B C3B 1.413(8) . ?
C5B C6B 1.493(8) . ?
C15A H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C2A H2A 0.9400 . ?
C2A C3A 1.385(8) . ?
C3A C4A 1.388(8) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C4A H4A 0.9400 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A C13A 1.531(8) . ?
C12A H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A C11A 1.517(8) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B C8B 1.527(8) . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B C13B 1.523(8) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B H8BC 0.9700 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B C10B 1.509(8) . ?
C11A H11D 0.9700 . ?
C11A H11E 0.9700 . ?
C11A H11F 0.9700 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A C8A 1.518(8) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A C10A 1.503(8) . ?
C11B H11A 0.9700 . ?
C11B H11B 0.9700 . ?
C11B H11C 0.9700 . ?
C11B C12B 1.512(8) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B H13C 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C10B H10A 0.9700 . ?
C10B H10B 0.9700 . ?
C10B H10C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A H13E 0.9700 . ?
C13A H13F 0.9700 . ?
C10A H10D 0.9700 . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?

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
Cl1B Cu01 Cl2B 104.38(6) . . ?
N2B Cu01 Cl2B 91.94(14) . . ?
N2B Cu01 Cl1B 163.60(14) . . ?
N2B Cu01 N3B 79.99(19) . . ?
N2B Cu01 N1B 80.58(19) . . ?
N3B Cu01 Cl2B 96.91(13) . . ?
N3B Cu01 Cl1B 99.33(13) . . ?
N1B Cu01 Cl2B 102.67(13) . . ?
N1B Cu01 Cl1B 94.00(13) . . ?
N1B Cu01 N3B 152.74(18) . . ?
Cl1A Cu02 Cl2A 103.93(6) . . ?
N2A Cu02 Cl2A 92.25(15) . . ?
N2A Cu02 Cl1A 163.82(15) . . ?
N2A Cu02 N3A 79.93(18) . . ?
N2A Cu02 N1A 81.51(18) . . ?
N3A Cu02 Cl2A 98.36(14) . . ?
N3A Cu02 Cl1A 97.54(14) . . ?
N1A Cu02 Cl2A 101.67(14) . . ?
N1A Cu02 Cl1A 94.88(13) . . ?
N1A Cu02 N3A 153.11(18) . . ?
C1A N2A Cu02 119.1(4) . . ?
C1A N2A C5A 121.9(5) . . ?
C5A N2A Cu02 119.0(4) . . ?
C1B N2B Cu01 120.8(4) . . ?
C1B N2B C5B 121.6(5) . . ?
C5B N2B Cu01 117.6(4) . . ?
C6B N3B Cu01 103.4(3) . . ?
C6B N3B C9B 106.6(4) . . ?
C7B N3B Cu01 110.8(3) . . ?
C7B N3B C6B 110.2(4) . . ?
C7B N3B C9B 112.3(4) . . ?
C9B N3B Cu01 113.0(3) . . ?
C6A N3A Cu02 103.4(3) . . ?
C6A N3A C7A 111.1(5) . . ?
C6A N3A C9A 106.5(4) . . ?
C7A N3A Cu02 109.9(4) . . ?
C7A N3A C9A 112.6(5) . . ?
C9A N3A Cu02 113.0(3) . . ?
C15B N1B Cu01 107.6(3) . . ?
C15B N1B C14B 110.2(4) . . ?
C15B N1B C12B 110.9(4) . . ?
C14B N1B Cu01 109.3(3) . . ?
C12B N1B Cu01 109.4(3) . . ?
C12B N1B C14B 109.5(4) . . ?
C15A N1A Cu02 106.8(3) . . ?
C15A N1A C14A 110.4(5) . . ?
C15A N1A C12A 110.8(5) . . ?
C14A N1A Cu02 107.6(3) . . ?
C12A N1A Cu02 110.8(3) . . ?
C12A N1A C14A 110.5(4) . . ?
N2A C1A C15A 114.8(5) . . ?
N2A C1A C2A 120.6(5) . . ?
C2A C1A C15A 124.3(5) . . ?
C5B C4B H4B 121.3 . . ?
C5B C4B C3B 117.5(6) . . ?
C3B C4B H4B 121.3 . . ?
N2A C5A C4A 120.6(5) . . ?
N2A C5A C6A 112.0(5) . . ?
C4A C5A C6A 127.2(5) . . ?
N2B C1B C2B 121.4(6) . . ?
N2B C1B C15B 114.2(5) . . ?
C2B C1B C15B 124.2(5) . . ?
C1B C2B H2B 121.4 . . ?
C1B C2B C3B 117.1(5) . . ?
C3B C2B H2B 121.4 . . ?
N2B C5B C4B 120.9(5) . . ?
N2B C5B C6B 113.6(5) . . ?
C4B C5B C6B 125.5(5) . . ?
C4B C3B Cl3B 119.4(5) . . ?
C4B C3B C2B 121.4(5) . . ?
C2B C3B Cl3B 119.3(4) . . ?
N1A C15A C1A 111.4(5) . . ?
N1A C15A H15C 109.3 . . ?
N1A C15A H15D 109.3 . . ?
C1A C15A H15C 109.3 . . ?
C1A C15A H15D 109.3 . . ?
H15C C15A H15D 108.0 . . ?
N1B C15B C1B 112.5(5) . . ?
N1B C15B H15A 109.1 . . ?
N1B C15B H15B 109.1 . . ?
C1B C15B H15A 109.1 . . ?
C1B C15B H15B 109.1 . . ?
H15A C15B H15B 107.8 . . ?
C1A C2A H2A 120.8 . . ?
C1A C2A C3A 118.3(6) . . ?
C3A C2A H2A 120.8 . . ?
C2A C3A Cl3A 119.6(5) . . ?
C2A C3A C4A 120.2(6) . . ?
C4A C3A Cl3A 120.1(5) . . ?
N3B C6B C5B 108.8(5) . . ?
N3B C6B H6BA 109.9 . . ?
N3B C6B H6BB 109.9 . . ?
C5B C6B H6BA 109.9 . . ?
C5B C6B H6BB 109.9 . . ?
H6BA C6B H6BB 108.3 . . ?
C5A C4A C3A 118.4(5) . . ?
C5A C4A H4A 120.8 . . ?
C3A C4A H4A 120.8 . . ?
N3A C6A C5A 109.8(5) . . ?
N3A C6A H6AA 109.7 . . ?
N3A C6A H6AB 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
N1A C14A H14C 108.4 . . ?
N1A C14A H14D 108.4 . . ?
N1A C14A C13A 115.4(5) . . ?
H14C C14A H14D 107.5 . . ?
C13A C14A H14C 108.4 . . ?
C13A C14A H14D 108.4 . . ?
N1A C12A H12C 108.8 . . ?
N1A C12A H12D 108.8 . . ?
N1A C12A C11A 113.7(5) . . ?
H12C C12A H12D 107.7 . . ?
C11A C12A H12C 108.8 . . ?
C11A C12A H12D 108.8 . . ?
N3B C7B H7BA 108.2 . . ?
N3B C7B H7BB 108.2 . . ?
N3B C7B C8B 116.5(5) . . ?
H7BA C7B H7BB 107.3 . . ?
C8B C7B H7BA 108.2 . . ?
C8B C7B H7BB 108.2 . . ?
N1B C14B H14A 108.2 . . ?
N1B C14B H14B 108.2 . . ?
N1B C14B C13B 116.3(5) . . ?
H14A C14B H14B 107.4 . . ?
C13B C14B H14A 108.2 . . ?
C13B C14B H14B 108.2 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N3B C9B H9BA 108.4 . . ?
N3B C9B H9BB 108.4 . . ?
N3B C9B C10B 115.7(5) . . ?
H9BA C9B H9BB 107.4 . . ?
C10B C9B H9BA 108.4 . . ?
C10B C9B H9BB 108.4 . . ?
C12A C11A H11D 109.5 . . ?
C12A C11A H11E 109.5 . . ?
C12A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N3A C7A H7AA 108.4 . . ?
N3A C7A H7AB 108.4 . . ?
N3A C7A C8A 115.5(5) . . ?
H7AA C7A H7AB 107.5 . . ?
C8A C7A H7AA 108.4 . . ?
C8A C7A H7AB 108.4 . . ?
N3A C9A H9AA 108.4 . . ?
N3A C9A H9AB 108.4 . . ?
N3A C9A C10A 115.5(5) . . ?
H9AA C9A H9AB 107.5 . . ?
C10A C9A H9AA 108.4 . . ?
C10A C9A H9AB 108.4 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C12B C11B H11A 109.5 . . ?
C12B C11B H11B 109.5 . . ?
C12B C11B H11C 109.5 . . ?
N1B C12B C11B 113.2(5) . . ?
N1B C12B H12A 108.9 . . ?
N1B C12B H12B 108.9 . . ?
C11B C12B H12A 108.9 . . ?
C11B C12B H12B 108.9 . . ?
H12A C12B H12B 107.7 . . ?
C14B C13B H13A 109.5 . . ?
C14B C13B H13B 109.5 . . ?
C14B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C9B C10B H10A 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C9B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C14A C13A H13D 109.5 . . ?
C14A C13A H13E 109.5 . . ?
C14A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7603(12)
2 0.2397(12)

_vrf_PLAT193_l8pncucl2try3_0ma   
;
PROBLEM: Cell and Diffraction Temperatures Differ by 149 degree
RESPONSE: The unit cell was measured at a higher temperature than the diffraction measurements
;



####################################################################### 
# 
# 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_CuL5ClCuCl4
_database_code_depnum_ccdc_archive 'CCDC 1958461'
loop_
_audit_author_name
_audit_author_address
'Timothy Schwartz'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H26 Cl Cu N4 O2, Cl2 Cu0.5'
_chemical_formula_sum            'C15 H26 Cl3 Cu1.50 N4 O2'
_chemical_formula_weight         496.06
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.845(3)
_cell_length_b                   9.7687(9)
_cell_length_c                   14.6761(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.652(4)
_cell_angle_gamma                90
_cell_volume                     3946.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      38.85
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.5318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.7112.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20089
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      191.49
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3270
_reflns_number_total             3996
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.051
_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)+(0.0581P)²+18.2559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1231
_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:
 C15(H15A,H15B), C14(H14A,H14B), C12(H12A,H12B), C7(H7A,H7B), C6(H6A,H6B),
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.66516(2) 0.25093(4) 0.61224(3) 0.01361(14) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.45577(7) 0.250000 0.01844(18) Uani 1 2 d S T P . .
Cl1 Cl 0.74261(3) 0.29884(10) 0.62156(7) 0.0197(2) Uani 1 1 d . . . . .
Cl3 Cl 0.43927(3) 0.60651(10) 0.21345(7) 0.0232(2) Uani 1 1 d . . . . .
Cl2 Cl 0.46346(4) 0.30494(10) 0.33314(7) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.63831(10) 0.4165(3) 0.5328(2) 0.0142(6) Uani 1 1 d . . . . .
N2 N 0.59759(11) 0.2056(3) 0.6047(2) 0.0152(6) Uani 1 1 d . . . . .
O1 O 0.42280(11) 0.1674(4) 0.5276(2) 0.0398(9) Uani 1 1 d . . . . .
N3 N 0.67482(12) 0.0699(3) 0.6890(2) 0.0205(7) Uani 1 1 d . . . . .
O2 O 0.43954(11) 0.0166(4) 0.6363(3) 0.0444(9) Uani 1 1 d . . . . .
N4 N 0.45110(12) 0.1063(4) 0.5855(3) 0.0287(8) Uani 1 1 d . . . . .
C1 C 0.56440(13) 0.2942(4) 0.5632(3) 0.0165(7) Uani 1 1 d . . . . .
C15 C 0.58450(12) 0.4251(4) 0.5319(3) 0.0162(7) Uani 1 1 d . . . . .
H15A H 0.577264 0.500520 0.572744 0.019 Uiso 1 1 calc R . . . .
H15B H 0.568437 0.446280 0.468600 0.019 Uiso 1 1 calc R . . . .
C14 C 0.64948(14) 0.3917(4) 0.4374(3) 0.0198(8) Uani 1 1 d . . . . .
H14A H 0.685175 0.388000 0.439759 0.024 Uiso 1 1 calc R . . . .
H14B H 0.637293 0.470186 0.397841 0.024 Uiso 1 1 calc R . . . .
C2 C 0.51537(14) 0.2639(4) 0.5550(3) 0.0201(8) Uani 1 1 d . . . . .
H2 H 0.491350 0.323400 0.523881 0.024 Uiso 1 1 calc R . . . .
C5 C 0.58514(13) 0.0880(4) 0.6425(3) 0.0198(8) Uani 1 1 d . . . . .
C3 C 0.50320(14) 0.1435(4) 0.5941(3) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.66084(14) 0.5507(4) 0.5662(3) 0.0199(8) Uani 1 1 d . . . . .
H12A H 0.642274 0.626139 0.532355 0.024 Uiso 1 1 calc R . . . .
H12B H 0.694446 0.554426 0.551873 0.024 Uiso 1 1 calc R . . . .
C4 C 0.53672(15) 0.0528(4) 0.6398(3) 0.0248(9) Uani 1 1 d . . . . .
H4 H 0.527114 -0.028589 0.667529 0.030 Uiso 1 1 calc R . . . .
C13 C 0.62777(15) 0.2621(4) 0.3935(3) 0.0240(9) Uani 1 1 d . . . . .
H13A H 0.638542 0.249320 0.333513 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.592252 0.268450 0.385025 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.638379 0.183995 0.433465 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.71086(14) -0.0238(4) 0.6554(3) 0.0247(9) Uani 1 1 d . . . . .
H7A H 0.710671 -0.112340 0.688114 0.030 Uiso 1 1 calc R . . . .
H7B H 0.743695 0.016331 0.671290 0.030 Uiso 1 1 calc R . . . .
C11 C 0.66206(14) 0.5726(4) 0.6686(3) 0.0231(9) Uani 1 1 d . . . . .
H11A H 0.628984 0.566956 0.683596 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.675693 0.663053 0.685839 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.682291 0.501865 0.702761 0.035 Uiso 1 1 calc GR . . . .
C6 C 0.62704(15) -0.0002(4) 0.6853(3) 0.0289(10) Uani 1 1 d . . . . .
H6A H 0.622214 -0.025345 0.748671 0.035 Uiso 1 1 calc R . . . .
H6B H 0.627336 -0.085673 0.649219 0.035 Uiso 1 1 calc R . . . .
C9 C 0.69682(16) 0.1115(5) 0.7859(3) 0.0294(10) Uani 1 1 d . . . . .
H9A H 0.699308 0.029914 0.826356 0.035 Uiso 1 1 calc R . . . .
H9B H 0.730084 0.146803 0.785075 0.035 Uiso 1 1 calc R . . . .
C10 C 0.66721(18) 0.2196(5) 0.8252(3) 0.0337(11) Uani 1 1 d . . . . .
H10A H 0.664470 0.300453 0.785250 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.683195 0.245039 0.887012 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.634719 0.183625 0.829000 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.70121(17) -0.0502(5) 0.5526(3) 0.0312(10) Uani 1 1 d . . . . .
H8A H 0.705894 0.034728 0.519484 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.667736 -0.082216 0.535214 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.723756 -0.120117 0.536623 0.047 Uiso 1 1 calc GR . . . .


_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 Cl1 2.1909(10) . ?
Cu1 N1 2.067(3) . ?
Cu1 N2 1.920(3) . ?
Cu1 N3 2.092(3) . ?
Cu2 Cl3 2.2456(10) 2_655 ?
Cu2 Cl3 2.2456(10) . ?
Cu2 Cl2 2.2513(11) 2_655 ?
Cu2 Cl2 2.2514(11) . ?
N1 C15 1.499(4) . ?
N1 C14 1.500(5) . ?
N1 C12 1.503(5) . ?
N2 C1 1.343(5) . ?
N2 C5 1.344(5) . ?
O1 N4 1.224(5) . ?
N3 C7 1.495(5) . ?
N3 C6 1.490(5) . ?
N3 C9 1.518(5) . ?
O2 N4 1.224(5) . ?
N4 C3 1.483(5) . ?
C1 C15 1.496(5) . ?
C1 C2 1.384(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.505(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(6) . ?
C5 C4 1.386(5) . ?
C5 C6 1.509(6) . ?
C3 C4 1.385(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.514(6) . ?
C4 H4 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 97.89(9) . . ?
N1 Cu1 N3 166.27(12) . . ?
N2 Cu1 Cl1 178.96(10) . . ?
N2 Cu1 N1 83.10(12) . . ?
N2 Cu1 N3 83.19(13) . . ?
N3 Cu1 Cl1 95.82(9) . . ?
Cl3 Cu2 Cl3 98.05(6) 2_655 . ?
Cl3 Cu2 Cl2 133.25(4) . 2_655 ?
Cl3 Cu2 Cl2 133.25(4) 2_655 . ?
Cl3 Cu2 Cl2 99.97(4) 2_655 2_655 ?
Cl3 Cu2 Cl2 99.97(4) . . ?
Cl2 Cu2 Cl2 98.24(6) 2_655 . ?
C15 N1 Cu1 109.0(2) . . ?
C15 N1 C14 110.4(3) . . ?
C15 N1 C12 108.8(3) . . ?
C14 N1 Cu1 107.0(2) . . ?
C14 N1 C12 108.1(3) . . ?
C12 N1 Cu1 113.6(2) . . ?
C1 N2 Cu1 118.6(3) . . ?
C1 N2 C5 122.4(3) . . ?
C5 N2 Cu1 119.0(3) . . ?
C7 N3 Cu1 112.2(3) . . ?
C7 N3 C9 106.1(3) . . ?
C6 N3 Cu1 109.1(2) . . ?
C6 N3 C7 110.3(3) . . ?
C6 N3 C9 112.9(3) . . ?
C9 N3 Cu1 106.2(2) . . ?
O1 N4 C3 117.3(4) . . ?
O2 N4 O1 124.8(4) . . ?
O2 N4 C3 117.9(4) . . ?
N2 C1 C15 115.2(3) . . ?
N2 C1 C2 120.3(4) . . ?
C2 C1 C15 124.4(3) . . ?
N1 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C1 C15 N1 111.7(3) . . ?
C1 C15 H15A 109.3 . . ?
C1 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N1 C14 H14A 108.7 . . ?
N1 C14 H14B 108.7 . . ?
N1 C14 C13 114.1(3) . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.7(4) . . ?
C3 C2 H2 121.7 . . ?
N2 C5 C4 120.7(4) . . ?
N2 C5 C6 115.4(3) . . ?
C4 C5 C6 123.9(4) . . ?
C2 C3 N4 118.4(4) . . ?
C2 C3 C4 124.0(4) . . ?
C4 C3 N4 117.6(4) . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
N1 C12 C11 113.1(3) . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C5 C4 H4 122.0 . . ?
C3 C4 C5 115.9(4) . . ?
C3 C4 H4 122.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C7 H7A 108.8 . . ?
N3 C7 H7B 108.8 . . ?
N3 C7 C8 113.9(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C6 C5 112.5(3) . . ?
N3 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 N3 112.3(3) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_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_CuL1Cl2
_database_code_depnum_ccdc_archive 'CCDC 1958464'
loop_
_audit_author_name
_audit_author_address
'Timothy Schwartz'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_audit_creation_date             2019-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H27 Cl2 Cu N3 O'
_chemical_formula_sum            'C15 H27 Cl2 Cu N3 O'
_chemical_formula_weight         399.83
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0125(5)
_cell_length_b                   13.0501(5)
_cell_length_c                   13.5828(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.626(2)
_cell_angle_gamma                90
_cell_volume                     1826.91(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    101.3
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0673 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.7652.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.128
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22883
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.205
_diffrn_ambient_temperature      170.49
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3316
_reflns_number_total             3722
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.052
_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)+(0.0577P)²+4.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C7(H7A,H7B), C6(H6A,H6B), C14(H14A,H14B), C9(H9A,H9B),
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.67091(4) 0.30651(3) 0.36111(3) 0.02112(14) Uani 1 1 d . . . . .
Cl1 Cl 0.55081(7) 0.18942(6) 0.25354(6) 0.02410(18) Uani 1 1 d . . . . .
Cl2 Cl 0.89177(7) 0.21001(6) 0.41764(6) 0.02618(19) Uani 1 1 d . . . . .
O1 O 0.9454(2) 0.64708(17) 0.65122(17) 0.0257(5) Uani 1 1 d . . . . .
H1 H 0.978061 0.689590 0.621257 0.039 Uiso 1 1 calc GR . . . .
N2 N 0.7506(2) 0.42038(18) 0.45075(19) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.6729(2) 0.41168(19) 0.24296(19) 0.0214(5) Uani 1 1 d . . . . .
N1 N 0.6315(2) 0.2622(2) 0.5012(2) 0.0224(5) Uani 1 1 d . . . . .
C5 C 0.7916(3) 0.5016(2) 0.4108(2) 0.0198(6) Uani 1 1 d . . . . .
C4 C 0.8590(3) 0.5811(2) 0.4740(2) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.889131 0.637728 0.445038 0.024 Uiso 1 1 calc R . . . .
C3 C 0.8815(3) 0.5754(2) 0.5823(2) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.7740(3) 0.4134(2) 0.5546(2) 0.0215(6) Uani 1 1 d . . . . .
C15 C 0.7381(3) 0.3116(2) 0.5878(2) 0.0240(6) Uani 1 1 d . . . . .
H15A H 0.815096 0.266252 0.609579 0.029 Uiso 1 1 calc R . . . .
H15B H 0.710616 0.321310 0.649175 0.029 Uiso 1 1 calc R . . . .
C2 C 0.8359(3) 0.4906(2) 0.6221(2) 0.0228(6) Uani 1 1 d . . . . .
H2 H 0.847688 0.486552 0.694705 0.027 Uiso 1 1 calc R . . . .
C7 C 0.7146(4) 0.3573(3) 0.1626(3) 0.0300(7) Uani 1 1 d . . . . .
H7A H 0.648438 0.304927 0.127381 0.036 Uiso 1 1 calc R . . . .
H7B H 0.796862 0.320769 0.199726 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7676(3) 0.4946(2) 0.2945(2) 0.0224(6) Uani 1 1 d . . . . .
H6A H 0.733778 0.560976 0.260730 0.027 Uiso 1 1 calc R . . . .
H6B H 0.850707 0.480860 0.284135 0.027 Uiso 1 1 calc R . . . .
C14 C 0.6377(3) 0.1489(2) 0.5136(2) 0.0260(6) Uani 1 1 d . . . . .
H14A H 0.722048 0.125155 0.511297 0.031 Uiso 1 1 calc R . . . .
H14B H 0.568754 0.118406 0.452434 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5397(3) 0.4546(3) 0.1909(3) 0.0283(7) Uani 1 1 d . . . . .
H9A H 0.480804 0.398527 0.153912 0.034 Uiso 1 1 calc R . . . .
H9B H 0.542210 0.505225 0.137332 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5053(3) 0.3058(3) 0.5004(3) 0.0309(7) Uani 1 1 d . . . . .
H12A H 0.508135 0.381152 0.493343 0.037 Uiso 1 1 calc R . . . .
H12B H 0.496601 0.291056 0.569112 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3862(3) 0.2657(3) 0.4143(3) 0.0381(8) Uani 1 1 d . . . . .
H11A H 0.392290 0.281371 0.345590 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.308669 0.298470 0.419614 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.380345 0.191383 0.421704 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.7343(4) 0.4251(3) 0.0788(3) 0.0376(8) Uani 1 1 d . . . . .
H8A H 0.760755 0.382883 0.030181 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.801949 0.475765 0.112238 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.652960 0.460381 0.039981 0.056 Uiso 1 1 calc GR . . . .
C13 C 0.6228(4) 0.1072(3) 0.6138(3) 0.0360(8) Uani 1 1 d . . . . .
H13A H 0.626142 0.032191 0.613372 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.539270 0.129373 0.617168 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.693337 0.133395 0.675312 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.4848(4) 0.5056(3) 0.2653(3) 0.0384(8) Uani 1 1 d . . . . .
H10A H 0.397228 0.530842 0.225980 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.540390 0.563184 0.300265 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.480824 0.455967 0.318286 0.058 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2040(8) . ?
Cu1 Cl2 2.6029(8) . ?
Cu1 N2 1.926(2) . ?
Cu1 N3 2.118(2) . ?
Cu1 N1 2.174(3) . ?
O1 H1 0.8400 . ?
O1 C3 1.335(4) . ?
N2 C5 1.339(4) . ?
N2 C1 1.345(4) . ?
N3 C7 1.503(4) . ?
N3 C6 1.494(4) . ?
N3 C9 1.495(4) . ?
N1 C15 1.485(4) . ?
N1 C14 1.487(4) . ?
N1 C12 1.498(4) . ?
C5 C4 1.383(4) . ?
C5 C6 1.510(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.406(4) . ?
C3 C2 1.400(4) . ?
C1 C15 1.500(4) . ?
C1 C2 1.370(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C2 H2 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.528(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.504(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.510(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cl2 98.07(3) . . ?
N2 Cu1 Cl1 170.98(8) . . ?
N2 Cu1 Cl2 90.93(7) . . ?
N2 Cu1 N3 81.65(10) . . ?
N2 Cu1 N1 80.74(10) . . ?
N3 Cu1 Cl1 96.37(7) . . ?
N3 Cu1 Cl2 106.20(7) . . ?
N3 Cu1 N1 153.43(10) . . ?
N1 Cu1 Cl1 97.91(7) . . ?
N1 Cu1 Cl2 93.84(7) . . ?
C3 O1 H1 109.5 . . ?
C5 N2 Cu1 119.9(2) . . ?
C5 N2 C1 120.7(3) . . ?
C1 N2 Cu1 119.1(2) . . ?
C7 N3 Cu1 109.36(19) . . ?
C6 N3 Cu1 107.81(17) . . ?
C6 N3 C7 110.0(2) . . ?
C6 N3 C9 110.9(2) . . ?
C9 N3 Cu1 109.33(19) . . ?
C9 N3 C7 109.5(2) . . ?
C15 N1 Cu1 103.41(18) . . ?
C15 N1 C14 110.5(2) . . ?
C15 N1 C12 108.3(2) . . ?
C14 N1 Cu1 110.39(18) . . ?
C14 N1 C12 112.6(2) . . ?
C12 N1 Cu1 111.3(2) . . ?
N2 C5 C4 121.7(3) . . ?
N2 C5 C6 114.5(3) . . ?
C4 C5 C6 123.5(3) . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.9(3) . . ?
C3 C4 H4 121.1 . . ?
O1 C3 C4 123.5(3) . . ?
O1 C3 C2 117.1(3) . . ?
C2 C3 C4 119.4(3) . . ?
N2 C1 C15 113.7(3) . . ?
N2 C1 C2 121.2(3) . . ?
C2 C1 C15 124.8(3) . . ?
N1 C15 C1 111.4(2) . . ?
N1 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
C1 C15 H15A 109.3 . . ?
C1 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
N3 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
N3 C7 C8 115.5(3) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
N3 C6 C5 111.8(2) . . ?
N3 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N1 C14 H14A 108.3 . . ?
N1 C14 H14B 108.3 . . ?
N1 C14 C13 116.1(3) . . ?
H14A C14 H14B 107.4 . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
N3 C9 H9A 108.7 . . ?
N3 C9 H9B 108.7 . . ?
N3 C9 C10 114.1(3) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N1 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
N1 C12 C11 115.1(3) . . ?
H12A C12 H12B 107.5 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT193_CuL1Cl2             
;
PROBLEM: Cell and Diffraction Temperatures Differ by 69 degree
RESPONSE: The unit cell was measured at a higher temperature than the diffraction measurements
;



####################################################################### 
# 
# 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_CuL5ClOH2BF4
_database_code_depnum_ccdc_archive 'CCDC 1958460'
loop_
_audit_author_name
_audit_author_address
'Timothy Schwartz'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H28 Cl Cu N4 O3, B F4'
_chemical_formula_sum            'C15 H28 B Cl Cu F4 N4 O3'
_chemical_formula_weight         498.21
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.572(12)
_cell_length_b                   8.044(7)
_cell_length_c                   22.68(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.16(6)
_cell_angle_gamma                90
_cell_volume                     2071(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    800
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.803
_cell_measurement_theta_min      2.959
_shelx_estimated_absorpt_T_max   0.531
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0699 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8894.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear grayish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          2.859
_exptl_crystal_size_mid          0.988
_exptl_crystal_size_min          0.583
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.990
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_temperature      100.78
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4417
_reflns_number_total             4918
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.101
_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)+(0.0239P)²+3.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C12(H12A,H12B),
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.62335(2) 0.28696(3) 0.42729(2) 0.01104(7) Uani 1 1 d . . . . .
Cl1 Cl 0.47098(4) 0.24599(6) 0.47202(2) 0.01538(10) Uani 1 1 d . . . . .
F3 F 0.87652(11) 0.64881(16) 0.42331(5) 0.0232(3) Uani 1 1 d . . . . .
O3 O 0.59837(14) 0.56333(19) 0.41687(7) 0.0186(3) Uani 1 1 d . . . . .
H3A H 0.570227 0.603010 0.447201 0.028 Uiso 1 1 d GR . . . .
F4 F 0.88517(13) 0.60824(16) 0.32530(6) 0.0268(3) Uani 1 1 d . . . . .
F1 F 0.73489(13) 0.7562(2) 0.35032(6) 0.0354(4) Uani 1 1 d . . . . .
F2 F 0.92231(15) 0.86294(18) 0.36710(7) 0.0392(4) Uani 1 1 d . . . . .
O2 O 1.14535(13) 0.1599(2) 0.34426(7) 0.0246(3) Uani 1 1 d . . . . .
O1 O 1.03241(14) 0.1775(2) 0.25609(7) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.53732(14) 0.2363(2) 0.33741(7) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.76168(14) 0.2845(2) 0.39037(7) 0.0110(3) Uani 1 1 d . . . . .
N3 N 0.75538(14) 0.2690(2) 0.50647(7) 0.0125(3) Uani 1 1 d . . . . .
N4 N 1.04974(15) 0.1843(2) 0.31083(8) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.61796(17) 0.3106(2) 0.30054(8) 0.0134(4) Uani 1 1 d . . . . .
H15A H 0.604883 0.432076 0.296905 0.016 Uiso 1 1 calc R . . . .
H15B H 0.601617 0.261953 0.259673 0.016 Uiso 1 1 calc R . . . .
C1 C 0.74430(17) 0.2756(2) 0.33051(8) 0.0115(4) Uani 1 1 d . . . . .
C6 C 0.87242(17) 0.3023(2) 0.49072(8) 0.0138(4) Uani 1 1 d . . . . .
H6A H 0.932460 0.229471 0.514957 0.017 Uiso 1 1 calc R . . . .
H6B H 0.895283 0.419181 0.500420 0.017 Uiso 1 1 calc R . . . .
C4 C 0.96706(17) 0.2393(2) 0.40038(9) 0.0132(4) Uani 1 1 d . . . . .
H4 H 1.043537 0.228254 0.424472 0.016 Uiso 1 1 calc R . . . .
C3 C 0.94723(17) 0.2245(2) 0.33865(9) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.86890(17) 0.2712(2) 0.42521(8) 0.0120(4) Uani 1 1 d . . . . .
C7 C 0.73009(18) 0.3957(3) 0.55069(9) 0.0181(4) Uani 1 1 d . . . . .
H7A H 0.650795 0.373330 0.559193 0.022 Uiso 1 1 calc R . . . .
H7B H 0.727737 0.506783 0.531722 0.022 Uiso 1 1 calc R . . . .
C2 C 0.83742(18) 0.2434(2) 0.30194(9) 0.0139(4) Uani 1 1 d . . . . .
H2 H 0.826615 0.234843 0.259450 0.017 Uiso 1 1 calc R . . . .
C9 C 0.75269(18) 0.0974(3) 0.53115(9) 0.0163(4) Uani 1 1 d . . . . .
H9A H 0.676481 0.080194 0.543945 0.020 Uiso 1 1 calc R . . . .
H9B H 0.815972 0.086797 0.567196 0.020 Uiso 1 1 calc R . . . .
C11 C 0.45253(19) -0.0452(3) 0.35783(9) 0.0186(4) Uani 1 1 d . . . . .
H11A H 0.371566 -0.003689 0.347048 0.028 Uiso 1 1 calc GR . . . .
H11B H 0.480870 -0.032625 0.401195 0.028 Uiso 1 1 calc GR . . . .
H11C H 0.454442 -0.162905 0.346930 0.028 Uiso 1 1 calc GR . . . .
C12 C 0.53101(18) 0.0533(2) 0.32427(9) 0.0156(4) Uani 1 1 d . . . . .
H12A H 0.611660 0.006846 0.334270 0.019 Uiso 1 1 calc R . . . .
H12B H 0.502220 0.037656 0.280608 0.019 Uiso 1 1 calc R . . . .
C8 C 0.8177(2) 0.4013(3) 0.61020(9) 0.0238(5) Uani 1 1 d . . . . .
H8A H 0.896777 0.423647 0.602598 0.036 Uiso 1 1 calc GR . . . .
H8B H 0.817496 0.294255 0.630791 0.036 Uiso 1 1 calc GR . . . .
H8C H 0.795169 0.489722 0.635488 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.41852(17) 0.3191(3) 0.32306(9) 0.0149(4) Uani 1 1 d . . . . .
H14A H 0.429456 0.439693 0.330969 0.018 Uiso 1 1 calc R . . . .
H14B H 0.369749 0.275569 0.350970 0.018 Uiso 1 1 calc R . . . .
C13 C 0.35063(19) 0.2963(3) 0.25897(9) 0.0207(4) Uani 1 1 d . . . . .
H13A H 0.399554 0.332706 0.230625 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.278359 0.362832 0.253067 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.330332 0.178732 0.251999 0.031 Uiso 1 1 calc GR . . . .
C10 C 0.76835(19) -0.0369(3) 0.48674(10) 0.0191(4) Uani 1 1 d . . . . .
H10A H 0.705782 -0.027745 0.450968 0.029 Uiso 1 1 calc GR . . . .
H10B H 0.764248 -0.146236 0.505278 0.029 Uiso 1 1 calc GR . . . .
H10C H 0.845163 -0.023776 0.475168 0.029 Uiso 1 1 calc GR . . . .
B1 B 0.8562(2) 0.7203(3) 0.36630(10) 0.0171(4) Uani 1 1 d . . . . .
H3B H 0.644(3) 0.615(4) 0.4050(14) 0.045(10) Uiso 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 Cl1 2.222(2) . ?
Cu1 O3 2.248(3) . ?
Cu1 N1 2.128(3) . ?
Cu1 N2 1.945(2) . ?
Cu1 N3 2.126(3) . ?
F3 B1 1.393(3) . ?
O3 H3A 0.8763 . ?
O3 H3B 0.76(3) . ?
F4 B1 1.382(3) . ?
F1 B1 1.410(3) . ?
F2 B1 1.377(3) . ?
O2 N4 1.230(3) . ?
O1 N4 1.220(3) . ?
N1 C15 1.493(3) . ?
N1 C12 1.501(3) . ?
N1 C14 1.505(3) . ?
N2 C1 1.335(3) . ?
N2 C5 1.340(3) . ?
N3 C6 1.490(3) . ?
N3 C7 1.498(3) . ?
N3 C9 1.492(3) . ?
N4 C3 1.483(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C1 1.515(3) . ?
C1 C2 1.385(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.499(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(3) . ?
C4 C5 1.386(3) . ?
C3 C2 1.386(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(3) . ?
C2 H2 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.524(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 O3 95.59(5) . . ?
N1 Cu1 Cl1 98.25(10) . . ?
N1 Cu1 O3 93.54(7) . . ?
N2 Cu1 Cl1 170.68(5) . . ?
N2 Cu1 O3 93.71(6) . . ?
N2 Cu1 N1 81.78(11) . . ?
N2 Cu1 N3 81.15(12) . . ?
N3 Cu1 Cl1 96.22(11) . . ?
N3 Cu1 O3 102.28(6) . . ?
N3 Cu1 N1 157.37(7) . . ?
Cu1 O3 H3A 109.7 . . ?
Cu1 O3 H3B 119(3) . . ?
H3A O3 H3B 118.0 . . ?
C15 N1 Cu1 103.46(14) . . ?
C15 N1 C12 107.02(15) . . ?
C15 N1 C14 110.21(16) . . ?
C12 N1 Cu1 111.95(12) . . ?
C12 N1 C14 112.57(16) . . ?
C14 N1 Cu1 111.15(13) . . ?
C1 N2 Cu1 117.63(15) . . ?
C1 N2 C5 122.36(18) . . ?
C5 N2 Cu1 119.48(16) . . ?
C6 N3 Cu1 108.86(14) . . ?
C6 N3 C7 110.05(16) . . ?
C6 N3 C9 109.99(15) . . ?
C7 N3 Cu1 108.54(14) . . ?
C9 N3 Cu1 108.42(12) . . ?
C9 N3 C7 110.92(17) . . ?
O2 N4 C3 118.07(19) . . ?
O1 N4 O2 124.84(18) . . ?
O1 N4 C3 117.09(18) . . ?
N1 C15 H15A 109.9 . . ?
N1 C15 H15B 109.9 . . ?
N1 C15 C1 109.14(17) . . ?
H15A C15 H15B 108.3 . . ?
C1 C15 H15A 109.9 . . ?
C1 C15 H15B 109.9 . . ?
N2 C1 C15 112.87(17) . . ?
N2 C1 C2 120.54(19) . . ?
C2 C1 C15 126.55(19) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 C5 110.85(16) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C3 C4 H4 121.9 . . ?
C3 C4 C5 116.10(19) . . ?
C5 C4 H4 121.9 . . ?
C4 C3 N4 117.46(19) . . ?
C4 C3 C2 123.59(19) . . ?
C2 C3 N4 118.94(19) . . ?
N2 C5 C6 114.56(18) . . ?
N2 C5 C4 120.9(2) . . ?
C4 C5 C6 124.49(18) . . ?
N3 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
N3 C7 C8 115.52(18) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
C1 C2 C3 116.4(2) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
N3 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
N3 C9 C10 113.40(18) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N1 C12 C11 115.06(17) . . ?
N1 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C14 H14A 108.4 . . ?
N1 C14 H14B 108.4 . . ?
N1 C14 C13 115.69(17) . . ?
H14A C14 H14B 107.4 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F3 B1 F1 107.70(18) . . ?
F4 B1 F3 109.6(2) . . ?
F4 B1 F1 108.64(19) . . ?
F2 B1 F3 109.75(19) . . ?
F2 B1 F4 110.22(19) . . ?
F2 B1 F1 110.8(2) . . ?

_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_CuL4ClBF4
_database_code_depnum_ccdc_archive 'CCDC 1958465'
loop_
_audit_author_name
_audit_author_address
'Timothy Schwartz'
;Texas Christian University
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_audit_creation_date             2019-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.95(C15 H26 Cl2 Cu N3), 0.95(B F4)'
_chemical_formula_sum            'C14.29 H24.76 B0.95 Cl1.90 Cu0.95 F3.81 N2.86'
_chemical_formula_weight         447.27
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3793(4)
_cell_length_b                   10.1329(5)
_cell_length_c                   11.8915(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1009.67(8)
_cell_formula_units_Z            2.1
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    107(2)
_cell_measurement_theta_max      69.56
_cell_measurement_theta_min      6.853
_shelx_estimated_absorpt_T_max   0.373
_shelx_estimated_absorpt_T_min   0.091
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             482
_exptl_crystal_size_max          3.328
_exptl_crystal_size_mid          1.687
_exptl_crystal_size_min          0.887
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91714
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.566
_diffrn_reflns_theta_min         3.426
_diffrn_ambient_temperature      107.42
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3645
_reflns_number_total             4279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1360 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+0.4093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1248
_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
 B1-F1 \\sim B1-F4 \\sim B1-F2 \\sim B1-F3
 with sigma of 0.02
 F1-F4 \\sim F1-F2 \\sim F1-F3 \\sim F4-F2 \\sim F4-F3 \\sim F2-F3
 with sigma of 0.02
 Cu1-N3 \\sim Cu1-N1
 with sigma of 0.02
 C5-C6 \\sim C1-C15
 with sigma of 0.02
 N2-C5 \\sim N2-C1
 with sigma of 0.02
 C5-C4 \\sim C1-C2
 with sigma of 0.02
 C4-C3 \\sim C2-C3
 with sigma of 0.02
 C5-C2 \\sim C1-C4
 with sigma of 0.02
 Cl2-C4 \\sim Cl2-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B1 \\sim F1 \\sim F4 \\sim F2 \\sim F3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Cu1 \\sim Cl1 \\sim Cl2 \\sim N2 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1
\\sim C6 \\sim N3 \\sim C9 \\sim C10 \\sim C7 \\sim C8 \\sim C15 \\sim N1 \\sim
C14 \\sim C13 \\sim C12 \\sim C11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C5) = Uanis(C1)
Uanis(C4) = Uanis(C2)
4. Same fragment restrains
{C6, N3, C9, C10, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as
{C15, N1, C14, C13, C12, C11}
5. Others
 Fixed Sof: Cu1(0.5) Cl1(0.5) Cl2(0.5) N2(0.5) C5(0.5) C4(0.5) H4(0.5) C3(0.5)
 C2(0.5) H2(0.5) C1(0.5) C6(0.5) H6A(0.5) H6B(0.5) N3(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C15(0.5) H15A(0.5) H15B(0.5) N1(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) B1(0.5) F1(0.5)
 F4(0.5) F2(0.5) F3(0.5)
 Fixed X: Cu1(0.508921)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C7(H7A,H7B), C15(H15A,H15B), C14(H14A,H14B),
 C12(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.508921 0.5109(7) 0.18256(4) 0.0348(7) Uani 0.5 1 d D U P A -1
Cl1 Cl 0.5129(15) 0.5164(9) -0.00197(10) 0.0545(14) Uani 0.5 1 d . U P A -1
Cl2 Cl 0.5131(19) 0.4841(10) 0.71440(11) 0.070(2) Uani 0.5 1 d D U P A -1
N2 N 0.500(6) 0.505(3) 0.3428(3) 0.0359(12) Uani 0.5 1 d D U P A -1
C5 C 0.5377(17) 0.6110(12) 0.4022(7) 0.0419(16) Uani 0.5 1 d D U P A -1
C4 C 0.5314(14) 0.6103(15) 0.5170(6) 0.048(2) Uani 0.5 1 d D U P A -1
H4 H 0.555982 0.687473 0.559002 0.058 Uiso 0.5 1 calc R . P A -1
C3 C 0.489(5) 0.496(2) 0.5701(4) 0.048(3) Uani 0.5 1 d D U P A -1
C2 C 0.4283(15) 0.3923(15) 0.5104(6) 0.048(2) Uani 0.5 1 d D U P A -1
H2 H 0.385738 0.316883 0.547132 0.058 Uiso 0.5 1 calc R . P A -1
C1 C 0.4315(18) 0.4013(12) 0.3935(7) 0.0419(16) Uani 0.5 1 d D U P A -1
C6 C 0.5898(13) 0.7282(10) 0.3317(6) 0.0529(17) Uani 0.5 1 d D U P A -1
H6A H 0.530413 0.807689 0.355905 0.064 Uiso 0.5 1 calc R . P A -1
H6B H 0.704933 0.744764 0.344013 0.064 Uiso 0.5 1 calc R . P A -1
N3 N 0.5607(11) 0.7047(9) 0.2095(6) 0.0534(19) Uani 0.5 1 d D U P A -1
C9 C 0.4141(15) 0.7741(13) 0.1697(9) 0.068(3) Uani 0.5 1 d D U P A -1
H9A H 0.428606 0.870369 0.179547 0.082 Uiso 0.5 1 calc R . P A -1
H9B H 0.399794 0.756721 0.088402 0.082 Uiso 0.5 1 calc R . P A -1
C10 C 0.2695(16) 0.7325(14) 0.2300(15) 0.086(4) Uani 0.5 1 d D U P A -1
H10A H 0.180966 0.791371 0.210348 0.128 Uiso 0.5 1 calc GR . P A -1
H10B H 0.288690 0.736706 0.311241 0.128 Uiso 0.5 1 calc GR . P A -1
H10C H 0.242412 0.641846 0.208702 0.128 Uiso 0.5 1 calc GR . P A -1
C7 C 0.7011(15) 0.7493(12) 0.1417(8) 0.066(2) Uani 0.5 1 d D U P A -1
H7A H 0.670025 0.752901 0.061403 0.079 Uiso 0.5 1 calc R . P A -1
H7B H 0.730782 0.839708 0.165230 0.079 Uiso 0.5 1 calc R . P A -1
C8 C 0.8419(15) 0.6623(15) 0.1535(11) 0.078(3) Uani 0.5 1 d D U P A -1
H8A H 0.824714 0.581053 0.110535 0.117 Uiso 0.5 1 calc GR . P A -1
H8B H 0.857569 0.640477 0.233056 0.117 Uiso 0.5 1 calc GR . P A -1
H8C H 0.936766 0.707836 0.124878 0.117 Uiso 0.5 1 calc GR . P A -1
C15 C 0.3440(12) 0.3058(8) 0.3195(6) 0.0506(16) Uani 0.5 1 d D U P A -1
H15A H 0.227631 0.320080 0.327247 0.061 Uiso 0.5 1 calc R . P A -1
H15B H 0.367975 0.214473 0.343766 0.061 Uiso 0.5 1 calc R . P A -1
N1 N 0.3913(10) 0.3227(7) 0.1983(6) 0.0463(15) Uani 0.5 1 d D U P A -1
C14 C 0.5065(17) 0.2156(9) 0.1644(9) 0.065(2) Uani 0.5 1 d D U P A -1
H14A H 0.530096 0.224171 0.083205 0.078 Uiso 0.5 1 calc R . P A -1
H14B H 0.455290 0.128621 0.176397 0.078 Uiso 0.5 1 calc R . P A -1
C13 C 0.6609(16) 0.2200(10) 0.2293(11) 0.069(3) Uani 0.5 1 d D U P A -1
H13A H 0.713616 0.305018 0.216488 0.103 Uiso 0.5 1 calc GR . P A -1
H13B H 0.730847 0.148424 0.203893 0.103 Uiso 0.5 1 calc GR . P A -1
H13C H 0.638773 0.209415 0.309727 0.103 Uiso 0.5 1 calc GR . P A -1
C12 C 0.2458(12) 0.3047(10) 0.1249(7) 0.0531(18) Uani 0.5 1 d D U P A -1
H12A H 0.280293 0.292757 0.045961 0.064 Uiso 0.5 1 calc R . P A -1
H12B H 0.188903 0.223538 0.148325 0.064 Uiso 0.5 1 calc R . P A -1
C11 C 0.1334(10) 0.4191(12) 0.1313(8) 0.058(2) Uani 0.5 1 d D U P A -1
H11A H 0.186647 0.498641 0.103156 0.087 Uiso 0.5 1 calc GR . P A -1
H11B H 0.100992 0.432957 0.209624 0.087 Uiso 0.5 1 calc GR . P A -1
H11C H 0.038870 0.400800 0.085350 0.087 Uiso 0.5 1 calc GR . P A -1
B1 B 1.0091(19) 0.5221(9) 0.4615(5) 0.057(3) Uani 0.5 1 d D U P B -1
F1 F 0.9525(16) 0.4178(11) 0.4059(10) 0.146(6) Uani 0.5 1 d D U P B -1
F4 F 1.0622(9) 0.4890(10) 0.5680(4) 0.106(3) Uani 0.5 1 d D U P B -1
F2 F 1.1303(8) 0.5790(7) 0.4009(7) 0.0656(19) Uani 0.5 1 d D U P B -1
F3 F 0.8882(9) 0.6153(8) 0.4724(7) 0.090(2) Uani 0.5 1 d D U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.1953(13) . ?
Cu1 N2 1.908(3) . ?
Cu1 N3 2.037(10) . ?
Cu1 N1 2.155(9) . ?
Cl2 C3 1.732(7) . ?
N2 C5 1.326(15) . ?
N2 C1 1.339(15) . ?
C5 C4 1.367(9) . ?
C5 C6 1.517(12) . ?
C4 C3 1.368(14) . ?
C3 C2 1.364(14) . ?
C2 C1 1.393(11) . ?
C1 C15 1.499(11) . ?
C6 N3 1.492(10) . ?
N3 C9 1.492(13) . ?
N3 C7 1.496(12) . ?
C9 C10 1.470(17) . ?
C7 C8 1.479(15) . ?
C15 N1 1.504(10) . ?
N1 C14 1.507(12) . ?
N1 C12 1.511(11) . ?
C14 C13 1.507(16) . ?
C12 C11 1.496(13) . ?
B1 F1 1.334(11) . ?
B1 F4 1.383(9) . ?
B1 F2 1.373(12) . ?
B1 F3 1.391(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
N2 Cu1 Cl1 178.5(13) . . ?
N2 Cu1 N3 83.3(7) . . ?
N2 Cu1 N1 82.3(7) . . ?
N3 Cu1 Cl1 97.4(4) . . ?
N3 Cu1 N1 159.6(3) . . ?
N1 Cu1 Cl1 96.7(3) . . ?
C5 N2 Cu1 119.7(11) . . ?
C5 N2 C1 119.9(7) . . ?
C1 N2 Cu1 119.5(11) . . ?
N2 C5 C4 121.2(8) . . ?
N2 C5 C6 114.2(8) . . ?
C4 C5 C6 124.6(9) . . ?
C5 C4 C3 118.4(8) . . ?
C4 C3 Cl2 119.0(10) . . ?
C2 C3 Cl2 120.4(10) . . ?
C2 C3 C4 120.6(5) . . ?
C3 C2 C1 117.5(8) . . ?
N2 C1 C2 120.6(8) . . ?
N2 C1 C15 116.8(9) . . ?
C2 C1 C15 122.3(9) . . ?
N3 C6 C5 111.5(8) . . ?
C6 N3 Cu1 110.0(6) . . ?
C6 N3 C9 111.6(8) . . ?
C6 N3 C7 110.4(8) . . ?
C9 N3 Cu1 103.2(8) . . ?
C9 N3 C7 109.5(8) . . ?
C7 N3 Cu1 111.9(6) . . ?
C10 C9 N3 112.9(10) . . ?
C8 C7 N3 113.3(7) . . ?
C1 C15 N1 111.1(7) . . ?
C15 N1 Cu1 107.7(5) . . ?
C15 N1 C14 110.0(8) . . ?
C15 N1 C12 109.1(7) . . ?
C14 N1 Cu1 108.7(7) . . ?
C14 N1 C12 106.0(7) . . ?
C12 N1 Cu1 115.2(6) . . ?
N1 C14 C13 113.1(8) . . ?
C11 C12 N1 112.7(7) . . ?
F1 B1 F4 112.1(9) . . ?
F1 B1 F2 109.6(7) . . ?
F1 B1 F3 109.0(13) . . ?
F4 B1 F3 108.2(7) . . ?
F2 B1 F4 110.1(11) . . ?
F2 B1 F3 107.6(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

