# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_comp_4a
_database_code_depnum_ccdc_archive 'CCDC 1845023'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H44 Cu2 N4 O4'
_chemical_formula_sum            'C36 H44 Cu2 N4 O4'
_chemical_formula_weight         723.83
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4481(2)
_cell_length_b                   15.9169(4)
_cell_length_c                   11.5813(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.1780(10)
_cell_angle_gamma                90
_cell_volume                     1663.96(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.98
_cell_measurement_theta_min      5.56
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 40807 reflections, Rint = 0.0452
 (31184 with I > 3sig(I), Rint = 0.0444)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3260
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.027
_diffrn_reflns_theta_min         5.559
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3213
_reflns_number_total             3260
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+1.0888P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7112(18)
 0.2888(18)
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. Restrained distances
 Cu1-O2A \\sim Cu1-O2B
 with sigma of 0.001
 O2A-C15A \\sim O2B-C15B
 with sigma of 0.001
 C15A-C16A \\sim C15B-C16B
 with sigma of 0.001
 C16A-N2A \\sim C16B-N2B
 with sigma of 0.001
 Cu1-C15A \\sim Cu1-C15B
 with sigma of 0.02
 O2A-C16A \\sim O2B-C16B
 with sigma of 0.02
 C15A-N2A \\sim C15B-N2B
 with sigma of 0.02
 N2A-C17A \\sim N2A-C18A \\sim N2B-C17B \\sim N2B-C18B
 with sigma of 0.001
 C17A-C18A \\sim C17B-C18B
 with sigma of 0.02
 Cu1-N2A \\sim Cu1-N2B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.002 and
sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O2A, N2A, C15A, C16A, C17A, C18A, O2B, N2B, C15B, C16B, C17B, C18B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2B, N2B, C15B, C16B, C17B, C18B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
6. Others
 Sof(O2B)=Sof(N2B)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=Sof(H16D)=
 Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=1-FVAR(1)
 Sof(O2A)=Sof(N2A)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16A(H16A,H16B), C16B(H16C,H16D)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
7.c Idealised Me refined as rotating group:
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C17B(H17D,H17E,H17F), C18B(H18D,
 H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.44274(3) 0.42013(2) 0.93362(2) 0.01541(12) Uani 1 1 d D U . . .
O1 O 0.37471(17) 0.31947(9) 0.99031(12) 0.0232(3) Uani 1 1 d . U . . .
N1 N 0.48406(17) 0.36176(10) 0.79459(14) 0.0177(3) Uani 1 1 d . U . . .
C1 C 0.4419(2) 0.28640(12) 0.76163(16) 0.0185(4) Uani 1 1 d . U . . .
H1 H 0.4683 0.2643 0.6946 0.022 Uiso 1 1 calc R . . . .
C2 C 0.3578(2) 0.23206(12) 0.81723(16) 0.0167(4) Uani 1 1 d . U . . .
C3 C 0.3071(2) 0.15534(13) 0.75856(17) 0.0207(4) Uani 1 1 d . U . . .
H3 H 0.3301 0.1419 0.6862 0.025 Uiso 1 1 calc R . . . .
C4 C 0.2254(2) 0.09955(13) 0.80343(19) 0.0235(4) Uani 1 1 d . U . . .
H4 H 0.1930 0.0479 0.7632 0.028 Uiso 1 1 calc R . . . .
C5 C 0.1907(2) 0.12019(13) 0.90968(18) 0.0222(4) Uani 1 1 d . U . . .
H5 H 0.1333 0.0824 0.9409 0.027 Uiso 1 1 calc R . . . .
C6 C 0.2385(2) 0.19437(13) 0.96929(16) 0.0201(4) Uani 1 1 d . U . . .
H6 H 0.2123 0.2072 1.0404 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3263(2) 0.25241(12) 0.92690(16) 0.0179(4) Uani 1 1 d . U . . .
C8 C 0.5579(3) 0.41031(13) 0.7185(2) 0.0284(5) Uani 1 1 d . U . . .
H8A H 0.6110 0.4583 0.7665 0.034 Uiso 1 1 calc R . . . .
H8B H 0.4804 0.4336 0.6485 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6666(2) 0.36099(12) 0.67169(18) 0.0207(4) Uani 1 1 d . U . . .
C10 C 0.7853(3) 0.31811(14) 0.74998(19) 0.0269(4) Uani 1 1 d . U . . .
H10 H 0.7978 0.3191 0.8344 0.032 Uiso 1 1 calc R . . . .
C11 C 0.8854(2) 0.27408(14) 0.7064(2) 0.0301(5) Uani 1 1 d . U . . .
H11 H 0.9646 0.2441 0.7605 0.036 Uiso 1 1 calc R . . . .
C12 C 0.8697(2) 0.27392(15) 0.5835(2) 0.0315(5) Uani 1 1 d . U . . .
H12 H 0.9385 0.2443 0.5532 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7535(3) 0.31704(15) 0.5053(2) 0.0316(5) Uani 1 1 d . U . . .
H13 H 0.7430 0.3174 0.4212 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6522(2) 0.35973(14) 0.54908(19) 0.0249(4) Uani 1 1 d . U . . .
H14 H 0.5719 0.3885 0.4944 0.030 Uiso 1 1 calc R . . . .
O2A O 0.49931(18) 0.53339(9) 0.89874(13) 0.0178(4) Uani 0.860(2) 1 d D U P A 1
N2A N 0.2084(2) 0.47060(13) 0.84710(15) 0.0218(4) Uani 0.860(2) 1 d D U P A 1
C15A C 0.3821(3) 0.57640(14) 0.8155(2) 0.0214(5) Uani 0.860(2) 1 d D U P A 1
H15A H 0.367(3) 0.5599(19) 0.731(3) 0.026 Uiso 0.860(2) 1 d R . P A 1
H15B H 0.398(3) 0.635(2) 0.818(3) 0.026 Uiso 0.860(2) 1 d R . P A 1
C16A C 0.2364(3) 0.56149(15) 0.8431(2) 0.0240(5) Uani 0.860(2) 1 d D U P A 1
H16A H 0.2406 0.5872 0.9219 0.029 Uiso 0.860(2) 1 calc R . P A 1
H16B H 0.1544 0.5882 0.7800 0.029 Uiso 0.860(2) 1 calc R . P A 1
C17A C 0.1436(3) 0.43663(17) 0.7255(2) 0.0255(5) Uani 0.860(2) 1 d D U P A 1
H17A H 0.2053 0.4526 0.6742 0.038 Uiso 0.860(2) 1 calc GR . P A 1
H17B H 0.0436 0.4593 0.6912 0.038 Uiso 0.860(2) 1 calc GR . P A 1
H17C H 0.1387 0.3752 0.7297 0.038 Uiso 0.860(2) 1 calc GR . P A 1
C18A C 0.1136(3) 0.45079(19) 0.9231(2) 0.0305(6) Uani 0.860(2) 1 d D U P A 1
H18A H 0.1610 0.4706 1.0056 0.046 Uiso 0.860(2) 1 calc GR . P A 1
H18B H 0.0989 0.3899 0.9240 0.046 Uiso 0.860(2) 1 calc GR . P A 1
H18C H 0.0176 0.4787 0.8906 0.046 Uiso 0.860(2) 1 calc GR . P A 1
O2B O 0.4058(8) 0.4893(5) 1.0613(5) 0.0151(14) Uani 0.140(2) 1 d D U P A 2
N2B N 0.2468(7) 0.4967(5) 0.8178(6) 0.0216(8) Uani 0.140(2) 1 d D U P A 2
C15B C 0.2539(9) 0.5106(8) 1.0289(9) 0.0211(9) Uani 0.140(2) 1 d D U P A 2
H15C H 0.20(2) 0.474(12) 1.059(16) 0.025 Uiso 0.140(2) 1 d R . P A 2
H15D H 0.22(2) 0.564(11) 1.086(17) 0.025 Uiso 0.140(2) 1 d R . P A 2
C16B C 0.2101(14) 0.5531(7) 0.9058(8) 0.0214(8) Uani 0.140(2) 1 d D U P A 2
H16C H 0.1025 0.5653 0.8800 0.026 Uiso 0.140(2) 1 calc R . P A 2
H16D H 0.2642 0.6068 0.9104 0.026 Uiso 0.140(2) 1 calc R . P A 2
C17B C 0.2588(15) 0.5499(8) 0.7181(10) 0.0216(9) Uani 0.140(2) 1 d D U P A 2
H17D H 0.3457 0.5864 0.7463 0.032 Uiso 0.140(2) 1 calc GR . P A 2
H17E H 0.1694 0.5845 0.6893 0.032 Uiso 0.140(2) 1 calc GR . P A 2
H17F H 0.2694 0.5145 0.6519 0.032 Uiso 0.140(2) 1 calc GR . P A 2
C18B C 0.1224(14) 0.4393(9) 0.7688(14) 0.0219(8) Uani 0.140(2) 1 d D U P A 2
H18D H 0.0870 0.4181 0.8347 0.033 Uiso 0.140(2) 1 calc GR . P A 2
H18E H 0.1550 0.3921 0.7286 0.033 Uiso 0.140(2) 1 calc GR . P A 2
H18F H 0.0420 0.4694 0.7103 0.033 Uiso 0.140(2) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 3.0027(5) 3_667 ?
Cu1 O1 1.9133(14) . ?
Cu1 N1 1.9949(15) . ?
Cu1 O2A 1.9561(15) . ?
Cu1 O2A 1.9971(15) 3_667 ?
Cu1 N2A 2.2893(19) . ?
Cu1 O2B 1.9558(18) . ?
Cu1 O2B 2.020(8) 3_667 ?
Cu1 N2B 2.290(2) . ?
O1 C7 1.300(2) . ?
N1 C1 1.286(3) . ?
N1 C8 1.491(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.448(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.424(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.423(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(3) . ?
C9 C10 1.395(3) . ?
C9 C14 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
O2A Cu1 1.9971(15) 3_667 ?
O2A C15A 1.412(3) . ?
N2A C16A 1.474(3) . ?
N2A C17A 1.463(2) . ?
N2A C18A 1.463(2) . ?
C15A H15A 0.98(3) . ?
C15A H15B 0.94(3) . ?
C15A C16A 1.521(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
O2B Cu1 2.019(8) 3_667 ?
O2B C15B 1.413(3) . ?
N2B C16B 1.474(3) . ?
N2B C17B 1.464(2) . ?
N2B C18B 1.464(2) . ?
C15B H15C 0.88(19) . ?
C15B H15D 1.18(18) . ?
C15B C16B 1.521(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 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
O1 Cu1 Cu1 129.80(4) . 3_667 ?
O1 Cu1 N1 93.01(6) . . ?
O1 Cu1 O2A 169.30(6) . . ?
O1 Cu1 O2A 90.00(6) . 3_667 ?
O1 Cu1 N2A 93.70(7) . . ?
O1 Cu1 O2B 93.4(3) . . ?
O1 Cu1 O2B 153.4(2) . 3_667 ?
O1 Cu1 N2B 110.6(2) . . ?
N1 Cu1 Cu1 132.91(5) . 3_667 ?
N1 Cu1 O2A 153.43(7) . 3_667 ?
N1 Cu1 N2A 101.81(6) . . ?
N1 Cu1 O2B 92.87(8) . 3_667 ?
N1 Cu1 N2B 95.3(2) . . ?
O2A Cu1 Cu1 41.09(4) . 3_667 ?
O2A Cu1 Cu1 40.07(4) 3_667 3_667 ?
O2A Cu1 N1 97.59(6) . . ?
O2A Cu1 O2A 81.15(6) . 3_667 ?
O2A Cu1 N2A 104.33(6) 3_667 . ?
O2A Cu1 N2A 82.77(7) . . ?
N2A Cu1 Cu1 94.74(5) . 3_667 ?
O2B Cu1 Cu1 40.16(6) 3_667 3_667 ?
O2B Cu1 Cu1 41.7(2) . 3_667 ?
O2B Cu1 N1 173.5(3) . . ?
O2B Cu1 O2B 81.9(3) . 3_667 ?
O2B Cu1 N2B 94.6(3) 3_667 . ?
O2B Cu1 N2B 81.3(3) . . ?
N2B Cu1 Cu1 87.5(2) . 3_667 ?
C7 O1 Cu1 126.27(12) . . ?
C1 N1 Cu1 123.82(13) . . ?
C1 N1 C8 117.79(16) . . ?
C8 N1 Cu1 118.22(13) . . ?
N1 C1 H1 117.0 . . ?
N1 C1 C2 126.01(17) . . ?
C2 C1 H1 117.0 . . ?
C3 C2 C1 117.09(16) . . ?
C3 C2 C7 119.74(17) . . ?
C7 C2 C1 123.17(17) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.69(18) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.88(19) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.95(18) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.53(17) . . ?
C7 C6 H6 119.2 . . ?
O1 C7 C2 124.01(17) . . ?
O1 C7 C6 118.81(17) . . ?
C6 C7 C2 117.17(17) . . ?
N1 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
N1 C8 C9 115.33(17) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C10 C9 C8 121.41(19) . . ?
C14 C9 C8 120.2(2) . . ?
C14 C9 C10 118.40(19) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.8(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
Cu1 O2A Cu1 98.84(6) . 3_667 ?
C15A O2A Cu1 114.77(13) . 3_667 ?
C15A O2A Cu1 112.37(13) . . ?
C16A N2A Cu1 101.47(14) . . ?
C17A N2A Cu1 111.53(14) . . ?
C17A N2A C16A 111.13(19) . . ?
C18A N2A Cu1 110.22(14) . . ?
C18A N2A C16A 112.19(19) . . ?
C18A N2A C17A 110.1(2) . . ?
O2A C15A H15A 113.9(18) . . ?
O2A C15A H15B 111.8(18) . . ?
O2A C15A C16A 110.88(19) . . ?
H15A C15A H15B 106(2) . . ?
C16A C15A H15A 107.1(18) . . ?
C16A C15A H15B 107.0(18) . . ?
N2A C16A C15A 109.98(18) . . ?
N2A C16A H16A 109.7 . . ?
N2A C16A H16B 109.7 . . ?
C15A C16A H16A 109.7 . . ?
C15A C16A H16B 109.7 . . ?
H16A C16A H16B 108.2 . . ?
N2A C17A H17A 109.5 . . ?
N2A C17A H17B 109.5 . . ?
N2A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N2A C18A H18A 109.5 . . ?
N2A C18A H18B 109.5 . . ?
N2A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Cu1 O2B Cu1 98.1(3) . 3_667 ?
C15B O2B Cu1 109.2(5) . . ?
C15B O2B Cu1 119.5(7) . 3_667 ?
C16B N2B Cu1 103.5(5) . . ?
C17B N2B Cu1 122.2(7) . . ?
C17B N2B C16B 106.4(8) . . ?
C18B N2B Cu1 108.2(7) . . ?
C18B N2B C16B 108.8(10) . . ?
C18B N2B C17B 107.2(8) . . ?
O2B C15B H15C 111(10) . . ?
O2B C15B H15D 116(9) . . ?
O2B C15B C16B 109.2(7) . . ?
H15C C15B H15D 90(10) . . ?
C16B C15B H15C 129(10) . . ?
C16B C15B H15D 99(9) . . ?
N2B C16B C15B 108.8(7) . . ?
N2B C16B H16C 109.9 . . ?
N2B C16B H16D 109.9 . . ?
C15B C16B H16C 109.9 . . ?
C15B C16B H16D 109.9 . . ?
H16C C16B H16D 108.3 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N2B C18B H18D 109.5 . . ?
N2B C18B H18E 109.5 . . ?
N2B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7112(18)
2 0.2888(18)

####################################################################### 
# 
# 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_comp_12c
_database_code_depnum_ccdc_archive 'CCDC 1845045'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H20 Cl4 Cu N2 O2'
_chemical_formula_sum            'C28 H20 Cl4 Cu N2 O2'
_chemical_formula_weight         621.80
_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 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5290(4)
_cell_length_b                   6.0011(2)
_cell_length_c                   20.1597(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.9760(10)
_cell_angle_gamma                90
_cell_volume                     1254.54(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.65
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    7.436
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1284 before and 0.0582 after correction. The Ratio of minimum to maximum transmission is 0.6514. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.615
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2744
_reflns_number_total             2879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.099
_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)+(0.0470P)²+0.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.5000 0.0000 0.5000 0.01868(11) Uani 1 2 d S T P . .
Cl1 Cl 0.60488(6) 0.98901(7) 0.30738(3) 0.03864(14) Uani 1 1 d . . . . .
Cl2 Cl 0.87912(4) 0.31505(9) 0.43727(2) 0.03712(13) Uani 1 1 d . . . . .
O1 O 0.63169(11) 0.17817(19) 0.47241(6) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.35983(12) 0.1922(2) 0.44876(7) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.38132(15) 0.3790(3) 0.42123(8) 0.0226(3) Uani 1 1 d . . . . .
H1 H 0.3077 0.4671 0.4046 0.027 Uiso 1 1 calc R . . . .
C2 C 0.50415(17) 0.4695(3) 0.41278(9) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.50033(17) 0.6657(3) 0.37422(9) 0.0262(3) Uani 1 1 d . . . . .
H3 H 0.4201 0.7373 0.3589 0.031 Uiso 1 1 calc R . . . .
C4 C 0.61155(18) 0.7543(3) 0.35862(9) 0.0269(3) Uani 1 1 d . . . . .
C5 C 0.72955(17) 0.6505(3) 0.38034(8) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.8067 0.7128 0.3700 0.032 Uiso 1 1 calc R . . . .
C6 C 0.73314(16) 0.4564(3) 0.41704(9) 0.0247(3) Uani 1 1 d . . . . .
C7 C 0.62210(15) 0.3583(3) 0.43623(8) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.22193(14) 0.1301(3) 0.44060(8) 0.0218(3) Uani 1 1 d . . . . .
H8A H 0.1682 0.2665 0.4345 0.026 Uiso 1 1 calc R . . . .
H8B H 0.2055 0.0535 0.4818 0.026 Uiso 1 1 calc R . . . .
C9 C 0.18443(16) -0.0222(3) 0.38022(9) 0.0207(3) Uani 1 1 d . . . . .
C10 C 0.22816(18) 0.0140(3) 0.31944(9) 0.0249(4) Uani 1 1 d . . . . .
H10 H 0.2812 0.1393 0.3149 0.030 Uiso 1 1 calc R . . . .
C11 C 0.19474(17) -0.1316(3) 0.26563(8) 0.0280(4) Uani 1 1 d . . . . .
H11 H 0.2268 -0.1068 0.2250 0.034 Uiso 1 1 calc R . . . .
C12 C 0.11510(17) -0.3126(3) 0.27064(9) 0.0290(4) Uani 1 1 d . . . . .
H12 H 0.0925 -0.4116 0.2337 0.035 Uiso 1 1 calc R . . . .
C13 C 0.06884(17) -0.3475(3) 0.33010(9) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.0133 -0.4699 0.3338 0.035 Uiso 1 1 calc R . . . .
C14 C 0.10353(15) -0.2037(3) 0.38456(8) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.0716 -0.2297 0.4252 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9085(11) 3_656 ?
Cu1 O1 1.9085(11) . ?
Cu1 N1 2.0117(13) 3_656 ?
Cu1 N1 2.0117(13) . ?
Cl1 C4 1.7409(18) . ?
Cl2 C6 1.7412(18) . ?
O1 C7 1.2982(19) . ?
N1 C1 1.288(2) . ?
N1 C8 1.4803(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.440(2) . ?
C2 C3 1.408(2) . ?
C2 C7 1.417(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(2) . ?
C4 C5 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(2) . ?
C6 C7 1.421(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(2) . ?
C9 C10 1.399(2) . ?
C9 C14 1.395(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(2) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 3_656 . ?
O1 Cu1 N1 88.02(5) 3_656 . ?
O1 Cu1 N1 91.98(5) . . ?
O1 Cu1 N1 91.98(5) 3_656 3_656 ?
O1 Cu1 N1 88.02(5) . 3_656 ?
N1 Cu1 N1 180.00(8) 3_656 . ?
C7 O1 Cu1 129.83(10) . . ?
C1 N1 Cu1 123.51(11) . . ?
C1 N1 C8 114.40(13) . . ?
C8 N1 Cu1 122.08(10) . . ?
N1 C1 H1 116.3 . . ?
N1 C1 C2 127.41(15) . . ?
C2 C1 H1 116.3 . . ?
C3 C2 C1 116.13(15) . . ?
C3 C2 C7 121.17(16) . . ?
C7 C2 C1 122.44(15) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.46(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 Cl1 120.09(14) . . ?
C3 C4 C5 120.40(16) . . ?
C5 C4 Cl1 119.40(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.19(16) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 Cl2 118.62(13) . . ?
C5 C6 C7 123.33(16) . . ?
C7 C6 Cl2 117.95(14) . . ?
O1 C7 C2 123.91(15) . . ?
O1 C7 C6 120.69(15) . . ?
C2 C7 C6 115.40(15) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 C9 110.75(13) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C10 C9 C8 121.96(15) . . ?
C14 C9 C8 119.77(15) . . ?
C14 C9 C10 118.28(16) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.58(16) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.68(16) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.28(16) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.27(16) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.90(16) . . ?
C13 C14 H14 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT974_comp_12c            
;
RESPONSE:
All atoms are assigned correctly and PLATON/TWINROTMAT
does not indicate
any sign of twinning present in the structure.
;
####################################################################### 
# 
# 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_comp_6a
_database_code_depnum_ccdc_archive 'CCDC 1845031'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H52 Cu2 N4 O4'
_chemical_formula_sum            'C48 H52 Cu2 N4 O4'
_chemical_formula_weight         876.01
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.86980(10)
_cell_length_b                   14.7540(2)
_cell_length_c                   14.2160(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.1850(10)
_cell_angle_gamma                90
_cell_volume                     2068.61(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.13
_cell_measurement_theta_min      5.36
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1193 before and 0.0394 after correction. The Ratio of minimum to maximum transmission is 0.8686. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.122
_diffrn_reflns_theta_min         5.361
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3862
_reflns_number_total             4058
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.063
_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)+(0.0564P)²+1.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0916
_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 Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C22(H22a,H22b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.40122(2) 0.52920(2) 0.07224(2) 0.01605(10) Uani 1 1 d . . . . .
O1 O 0.21020(11) 0.55316(8) 0.06376(8) 0.0216(2) Uani 1 1 d . . . . .
O2 O 0.59161(11) 0.49381(8) 0.06662(7) 0.0174(2) Uani 1 1 d . . . . .
N1 N 0.42465(13) 0.60656(9) 0.18920(9) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.37715(14) 0.38455(9) 0.13047(9) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.32555(16) 0.62146(10) 0.24341(11) 0.0189(3) Uani 1 1 d . . . . .
H1 H 0.3455 0.6526 0.2991 0.023 Uiso 1 1 calc R . . . .
C2 C 0.18650(16) 0.59440(10) 0.22594(11) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.09850(17) 0.60425(12) 0.30156(12) 0.0232(3) Uani 1 1 d . . . . .
H3 H 0.1327 0.6269 0.3587 0.028 Uiso 1 1 calc R . . . .
C4 C -0.03592(17) 0.58119(12) 0.29255(13) 0.0273(4) Uani 1 1 d . . . . .
H4 H -0.0927 0.5878 0.3428 0.033 Uiso 1 1 calc R . . . .
C5 C -0.08533(17) 0.54770(13) 0.20633(14) 0.0282(4) Uani 1 1 d . . . . .
H5 H -0.1759 0.5306 0.1999 0.034 Uiso 1 1 calc R . . . .
C6 C -0.00387(18) 0.53922(12) 0.13016(13) 0.0259(4) Uani 1 1 d . . . . .
H6 H -0.0412 0.5183 0.0732 0.031 Uiso 1 1 calc R . . . .
C7 C 0.13594(16) 0.56184(11) 0.13710(11) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.55961(15) 0.64620(10) 0.21525(11) 0.0183(3) Uani 1 1 d . . . . .
H8 H 0.6277 0.6022 0.1961 0.022 Uiso 1 1 calc R . . . .
C9 C 0.58326(16) 0.73239(11) 0.15932(11) 0.0199(3) Uani 1 1 d . . . . .
C10 C 0.71616(18) 0.76208(12) 0.14991(12) 0.0258(4) Uani 1 1 d . . . . .
H10 H 0.7875 0.7280 0.1759 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7434(2) 0.84175(13) 0.10236(13) 0.0317(4) Uani 1 1 d . . . . .
H11 H 0.8325 0.8608 0.0965 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6370(2) 0.89307(13) 0.06355(14) 0.0346(4) Uani 1 1 d . . . . .
H12 H 0.6547 0.9467 0.0320 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5049(2) 0.86399(13) 0.07204(14) 0.0340(4) Uani 1 1 d . . . . .
H13 H 0.4337 0.8981 0.0458 0.041 Uiso 1 1 calc R . . . .
C14 C 0.47800(18) 0.78389(12) 0.11967(12) 0.0259(4) Uani 1 1 d . . . . .
H14 H 0.3889 0.7647 0.1250 0.031 Uiso 1 1 calc R . . . .
C15 C 0.58258(15) 0.66054(11) 0.32109(11) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.57664(18) 0.74573(12) 0.36206(12) 0.0260(4) Uani 1 1 d . . . . .
H16 H 0.5613 0.7965 0.3244 0.031 Uiso 1 1 calc R . . . .
C17 C 0.5935(2) 0.75583(15) 0.45947(13) 0.0359(4) Uani 1 1 d . . . . .
H17 H 0.5895 0.8131 0.4865 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6163(2) 0.68017(17) 0.51575(13) 0.0384(5) Uani 1 1 d . . . . .
H18 H 0.6281 0.6868 0.5806 0.046 Uiso 1 1 calc R . . . .
C19 C 0.62152(19) 0.59493(15) 0.47580(14) 0.0351(4) Uani 1 1 d . . . . .
H19 H 0.6357 0.5442 0.5138 0.042 Uiso 1 1 calc R . . . .
C20 C 0.60544(17) 0.58500(13) 0.37853(13) 0.0273(4) Uani 1 1 d . . . . .
H20 H 0.6100 0.5276 0.3517 0.033 Uiso 1 1 calc R . . . .
C21 C 0.62047(16) 0.41702(11) 0.12323(11) 0.0211(3) Uani 1 1 d . . . . .
H21A H 0.6264 0.4349 0.1889 0.025 Uiso 1 1 calc R . . . .
H21B H 0.7073 0.3918 0.1071 0.025 Uiso 1 1 calc R . . . .
C22 C 0.51074(18) 0.34559(11) 0.10888(12) 0.0234(3) Uani 1 1 d . . . . .
H22A H 0.5090 0.3244 0.0442 0.028 Uiso 1 1 calc R . . . .
H22B H 0.5303 0.2942 0.1498 0.028 Uiso 1 1 calc R . . . .
C23 C 0.26537(19) 0.34097(12) 0.07582(13) 0.0285(4) Uani 1 1 d . . . . .
H23A H 0.1808 0.3678 0.0921 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.2640 0.2774 0.0899 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.2785 0.3494 0.0098 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.35318(19) 0.37701(12) 0.23118(12) 0.0265(4) Uani 1 1 d . . . . .
H24A H 0.4261 0.4056 0.2666 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.3485 0.3142 0.2484 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.2692 0.4063 0.2446 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
Cu1 Cu1 3.0114(4) 3_665 ?
Cu1 O1 1.9174(11) . ?
Cu1 O2 1.9549(11) . ?
Cu1 O2 2.0068(11) 3_665 ?
Cu1 N1 2.0228(13) . ?
Cu1 N2 2.3046(13) . ?
O1 C7 1.303(2) . ?
O2 Cu1 2.0069(11) 3_665 ?
O2 C21 1.4124(19) . ?
N1 C1 1.287(2) . ?
N1 C8 1.4886(19) . ?
N2 C22 1.481(2) . ?
N2 C23 1.473(2) . ?
N2 C24 1.464(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.442(2) . ?
C2 C3 1.415(2) . ?
C2 C7 1.424(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.522(2) . ?
C8 C15 1.528(2) . ?
C9 C10 1.394(2) . ?
C9 C14 1.389(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(2) . ?
C15 C20 1.395(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.519(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 132.11(4) . 3_665 ?
O1 Cu1 O2 92.34(5) . 3_665 ?
O1 Cu1 O2 172.33(5) . . ?
O1 Cu1 N1 91.66(5) . . ?
O1 Cu1 N2 94.52(5) . . ?
O2 Cu1 Cu1 39.89(3) 3_665 3_665 ?
O2 Cu1 Cu1 41.17(3) . 3_665 ?
O2 Cu1 O2 81.06(5) . 3_665 ?
O2 Cu1 N1 153.73(5) 3_665 . ?
O2 Cu1 N1 95.99(5) . . ?
O2 Cu1 N2 83.09(5) . . ?
O2 Cu1 N2 101.81(5) 3_665 . ?
N1 Cu1 Cu1 131.71(4) . 3_665 ?
N1 Cu1 N2 103.73(5) . . ?
N2 Cu1 Cu1 93.34(4) . 3_665 ?
C7 O1 Cu1 123.33(10) . . ?
Cu1 O2 Cu1 98.94(5) . 3_665 ?
C21 O2 Cu1 114.27(9) . 3_665 ?
C21 O2 Cu1 111.36(9) . . ?
C1 N1 Cu1 121.52(11) . . ?
C1 N1 C8 118.50(13) . . ?
C8 N1 Cu1 119.97(10) . . ?
C22 N2 Cu1 100.38(9) . . ?
C23 N2 Cu1 107.47(10) . . ?
C23 N2 C22 112.10(13) . . ?
C24 N2 Cu1 116.38(10) . . ?
C24 N2 C22 110.57(13) . . ?
C24 N2 C23 109.69(13) . . ?
N1 C1 H1 116.9 . . ?
N1 C1 C2 126.15(15) . . ?
C2 C1 H1 116.9 . . ?
C3 C2 C1 116.66(15) . . ?
C3 C2 C7 120.26(15) . . ?
C7 C2 C1 123.05(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.56(16) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.39(16) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.90(16) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.23(16) . . ?
C7 C6 H6 119.4 . . ?
O1 C7 C2 123.64(14) . . ?
O1 C7 C6 119.74(15) . . ?
C6 C7 C2 116.62(15) . . ?
N1 C8 H8 106.7 . . ?
N1 C8 C9 110.60(12) . . ?
N1 C8 C15 113.41(12) . . ?
C9 C8 H8 106.7 . . ?
C9 C8 C15 112.26(13) . . ?
C15 C8 H8 106.7 . . ?
C10 C9 C8 118.43(15) . . ?
C14 C9 C8 122.79(15) . . ?
C14 C9 C10 118.75(16) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.89(17) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.82(17) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.77(17) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.24(18) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.54(17) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C8 122.13(15) . . ?
C16 C15 C20 119.11(16) . . ?
C20 C15 C8 118.72(15) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.51(17) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.79(19) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.22(17) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.93(18) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.44(17) . . ?
C19 C20 H20 119.8 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 C22 110.64(13) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
N2 C22 C21 109.79(13) . . ?
N2 C22 H22A 109.7 . . ?
N2 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 C2 29.0(2) . . . . ?
Cu1 O1 C7 C6 -151.80(12) . . . . ?
Cu1 O2 C21 C22 -66.32(14) 3_665 . . . ?
Cu1 O2 C21 C22 44.74(15) . . . . ?
Cu1 N1 C1 C2 -6.1(2) . . . . ?
Cu1 N1 C8 C9 81.58(14) . . . . ?
Cu1 N1 C8 C15 -151.29(11) . . . . ?
Cu1 N2 C22 C21 37.14(13) . . . . ?
O2 C21 C22 N2 -57.40(17) . . . . ?
N1 C1 C2 C3 169.82(16) . . . . ?
N1 C1 C2 C7 -12.1(3) . . . . ?
N1 C8 C9 C10 -158.96(14) . . . . ?
N1 C8 C9 C14 22.9(2) . . . . ?
N1 C8 C15 C16 -104.71(17) . . . . ?
N1 C8 C15 C20 72.95(18) . . . . ?
C1 N1 C8 C9 -99.61(16) . . . . ?
C1 N1 C8 C15 27.5(2) . . . . ?
C1 C2 C3 C4 179.56(16) . . . . ?
C1 C2 C7 O1 0.3(2) . . . . ?
C1 C2 C7 C6 -178.97(15) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C2 C7 O1 178.26(15) . . . . ?
C3 C2 C7 C6 -1.0(2) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C5 C6 C7 O1 -179.93(16) . . . . ?
C5 C6 C7 C2 -0.7(2) . . . . ?
C7 C2 C3 C4 1.4(3) . . . . ?
C8 N1 C1 C2 175.11(14) . . . . ?
C8 C9 C10 C11 -177.86(15) . . . . ?
C8 C9 C14 C13 177.66(16) . . . . ?
C8 C15 C16 C17 177.76(16) . . . . ?
C8 C15 C20 C19 -177.47(15) . . . . ?
C9 C8 C15 C16 21.5(2) . . . . ?
C9 C8 C15 C20 -160.79(14) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C9 C14 C13 -0.5(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C14 C9 C10 C11 0.3(2) . . . . ?
C15 C8 C9 C10 73.28(18) . . . . ?
C15 C8 C9 C14 -104.85(17) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C15 C20 C19 0.3(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C20 C15 C16 C17 0.1(3) . . . . ?
C23 N2 C22 C21 150.95(13) . . . . ?
C24 N2 C22 C21 -86.31(16) . . . . ?

_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_comp_6b
_database_code_depnum_ccdc_archive 'CCDC 1845032'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H44 Cu2 N4 O4'
_chemical_formula_sum            'C52 H44 Cu2 N4 O4'
_chemical_formula_weight         915.99
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   9.9716(3)
_cell_length_b                   17.7646(5)
_cell_length_c                   11.7580(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.5350(10)
_cell_angle_gamma                90
_cell_volume                     2080.79(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      4.98
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1142 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.8287. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.092
_diffrn_reflns_theta_min         4.979
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3959
_reflns_number_total             4065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.058
_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     280
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.039
_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)+(0.0501P)²+1.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.41678(2) 0.52676(2) 0.60204(2) 0.01658(9) Uani 1 1 d . . . . .
O1 O 0.23029(11) 0.53202(6) 0.63870(10) 0.0211(2) Uani 1 1 d . . . . .
O2 O 0.60742(11) 0.51313(6) 0.57924(9) 0.0174(2) Uani 1 1 d . . . . .
N1 N 0.42207(12) 0.63924(7) 0.58984(11) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.43721(13) 0.42629(7) 0.67931(11) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.32002(15) 0.67849(9) 0.55531(12) 0.0172(3) Uani 1 1 d . . . . .
H1 H 0.3342 0.7288 0.5378 0.021 Uiso 1 1 calc R . . . .
C2 C 0.18426(15) 0.64965(9) 0.54180(12) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.08647(16) 0.69548(9) 0.48647(13) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.1127 0.7403 0.4532 0.023 Uiso 1 1 calc R . . . .
C4 C -0.04727(16) 0.67546(9) 0.48040(13) 0.0208(3) Uani 1 1 d . . . . .
H4 H -0.1101 0.7054 0.4409 0.025 Uiso 1 1 calc R . . . .
C5 C -0.08734(15) 0.60934(9) 0.53454(13) 0.0206(3) Uani 1 1 d . . . . .
H5 H -0.1775 0.5958 0.5322 0.025 Uiso 1 1 calc R . . . .
C6 C 0.00621(16) 0.56429(9) 0.59116(13) 0.0208(3) Uani 1 1 d . . . . .
H6 H -0.0230 0.5221 0.6298 0.025 Uiso 1 1 calc R . . . .
C7 C 0.14557(16) 0.58026(9) 0.59241(13) 0.0182(3) Uani 1 1 d . . . . .
C8 C 0.55263(15) 0.67445(9) 0.62272(13) 0.0180(3) Uani 1 1 d . . . . .
H8 H 0.6190 0.6520 0.5739 0.022 Uiso 1 1 calc R . . . .
C9 C 0.56145(15) 0.75929(9) 0.60650(13) 0.0187(3) Uani 1 1 d . . . . .
C10 C 0.62429(16) 0.78849(10) 0.51265(14) 0.0240(3) Uani 1 1 d . . . . .
H10 H 0.6575 0.7559 0.4587 0.029 Uiso 1 1 calc R . . . .
C11 C 0.63800(18) 0.86600(11) 0.49872(16) 0.0302(4) Uani 1 1 d . . . . .
H11 H 0.6810 0.8848 0.4361 0.036 Uiso 1 1 calc R . . . .
C12 C 0.58786(18) 0.91503(10) 0.57780(17) 0.0303(4) Uani 1 1 d . . . . .
H12 H 0.5975 0.9667 0.5687 0.036 Uiso 1 1 calc R . . . .
C13 C 0.52321(18) 0.88667(10) 0.67065(16) 0.0282(4) Uani 1 1 d . . . . .
H13 H 0.4884 0.9195 0.7235 0.034 Uiso 1 1 calc R . . . .
C14 C 0.51039(16) 0.80945(9) 0.68499(14) 0.0223(3) Uani 1 1 d . . . . .
H14 H 0.4672 0.7909 0.7477 0.027 Uiso 1 1 calc R . . . .
C15 C 0.59135(16) 0.65007(9) 0.74449(13) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.72676(17) 0.65026(9) 0.77969(15) 0.0230(3) Uani 1 1 d . . . . .
H16 H 0.7904 0.6670 0.7300 0.028 Uiso 1 1 calc R . . . .
C17 C 0.76802(19) 0.62582(10) 0.88788(16) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.8587 0.6263 0.9101 0.034 Uiso 1 1 calc R . . . .
C18 C 0.6742(2) 0.60074(10) 0.96282(15) 0.0309(4) Uani 1 1 d . . . . .
H18 H 0.7018 0.5835 1.0348 0.037 Uiso 1 1 calc R . . . .
C19 C 0.5390(2) 0.60158(10) 0.92976(15) 0.0298(4) Uani 1 1 d . . . . .
H19 H 0.4756 0.5855 0.9801 0.036 Uiso 1 1 calc R . . . .
C20 C 0.49781(17) 0.62637(9) 0.82135(14) 0.0234(3) Uani 1 1 d . . . . .
H20 H 0.4069 0.6271 0.8001 0.028 Uiso 1 1 calc R . . . .
C21 C 0.66575(16) 0.46412(9) 0.66056(13) 0.0192(3) Uani 1 1 d . . . . .
H21A H 0.6977 0.4927 0.7266 0.023 Uiso 1 1 calc R . . . .
H21B H 0.7423 0.4392 0.6290 0.023 Uiso 1 1 calc R . . . .
C22 C 0.56582(16) 0.40561(9) 0.69668(13) 0.0189(3) Uani 1 1 d . . . . .
C23 C 0.59974(17) 0.33592(10) 0.74442(14) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.6892 0.3219 0.7556 0.028 Uiso 1 1 calc R . . . .
C24 C 0.49791(18) 0.28798(10) 0.77482(14) 0.0267(4) Uani 1 1 d . . . . .
H24 H 0.5182 0.2410 0.8061 0.032 Uiso 1 1 calc R . . . .
C25 C 0.36489(18) 0.31058(10) 0.75826(14) 0.0247(3) Uani 1 1 d . . . . .
H25 H 0.2953 0.2794 0.7791 0.030 Uiso 1 1 calc R . . . .
C26 C 0.33814(16) 0.38013(9) 0.71038(13) 0.0210(3) Uani 1 1 d . . . . .
H26 H 0.2494 0.3956 0.6993 0.025 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9297(11) . ?
Cu1 O2 2.2490(11) 3_666 ?
Cu1 O2 1.9466(11) . ?
Cu1 N1 2.0042(13) . ?
Cu1 N2 2.0089(13) . ?
O1 C7 1.3053(19) . ?
O2 Cu1 2.2491(11) 3_666 ?
O2 C21 1.4005(19) . ?
N1 C1 1.285(2) . ?
N1 C8 1.4803(19) . ?
N2 C22 1.341(2) . ?
N2 C26 1.347(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.450(2) . ?
C2 C3 1.407(2) . ?
C2 C7 1.429(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.418(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.522(2) . ?
C8 C15 1.529(2) . ?
C9 C10 1.393(2) . ?
C9 C14 1.395(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(2) . ?
C15 C20 1.392(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(2) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.514(2) . ?
C22 C23 1.395(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(2) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 173.42(5) . . ?
O1 Cu1 O2 99.38(5) . 3_666 ?
O1 Cu1 N1 89.79(5) . . ?
O1 Cu1 N2 91.23(5) . . ?
O2 Cu1 O2 83.96(4) . 3_666 ?
O2 Cu1 N1 94.89(5) . . ?
O2 Cu1 N2 82.63(5) . . ?
N1 Cu1 O2 104.38(5) . 3_666 ?
N1 Cu1 N2 156.30(5) . . ?
N2 Cu1 O2 98.81(5) . 3_666 ?
C7 O1 Cu1 123.44(10) . . ?
Cu1 O2 Cu1 96.04(4) . 3_666 ?
C21 O2 Cu1 118.37(9) . 3_666 ?
C21 O2 Cu1 111.22(9) . . ?
C1 N1 Cu1 122.74(11) . . ?
C1 N1 C8 121.90(13) . . ?
C8 N1 Cu1 115.36(9) . . ?
C22 N2 Cu1 112.92(11) . . ?
C22 N2 C26 120.00(14) . . ?
C26 N2 Cu1 127.06(11) . . ?
N1 C1 H1 117.8 . . ?
N1 C1 C2 124.46(14) . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.09(14) . . ?
C3 C2 C7 119.81(14) . . ?
C7 C2 C1 121.81(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.56(15) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.13(14) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.35(15) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.08(15) . . ?
C7 C6 H6 119.0 . . ?
O1 C7 C2 123.94(14) . . ?
O1 C7 C6 119.27(14) . . ?
C6 C7 C2 116.79(14) . . ?
N1 C8 H8 106.5 . . ?
N1 C8 C9 116.15(12) . . ?
N1 C8 C15 107.92(12) . . ?
C9 C8 H8 106.5 . . ?
C9 C8 C15 112.60(12) . . ?
C15 C8 H8 106.5 . . ?
C10 C9 C8 119.90(14) . . ?
C10 C9 C14 118.44(15) . . ?
C14 C9 C8 121.64(14) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.71(16) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.17(17) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.65(16) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.19(17) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.82(16) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C8 118.58(15) . . ?
C20 C15 C8 123.01(14) . . ?
C20 C15 C16 118.40(15) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.98(17) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.09(17) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.56(16) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.23(17) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.71(16) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O2 C21 H21A 109.4 . . ?
O2 C21 H21B 109.4 . . ?
O2 C21 C22 111.09(13) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N2 C22 C21 113.96(13) . . ?
N2 C22 C23 121.19(15) . . ?
C23 C22 C21 124.85(14) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.84(15) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.47(16) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.80(16) . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 121.69(15) . . ?
N2 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 C2 -22.6(2) . . . . ?
Cu1 O1 C7 C6 157.47(11) . . . . ?
Cu1 O2 C21 C22 -78.35(13) 3_666 . . . ?
Cu1 O2 C21 C22 31.40(14) . . . . ?
Cu1 N1 C1 C2 12.2(2) . . . . ?
Cu1 N1 C8 C9 176.03(10) . . . . ?
Cu1 N1 C8 C15 -56.48(14) . . . . ?
Cu1 N2 C22 C21 3.28(16) . . . . ?
Cu1 N2 C22 C23 -176.94(12) . . . . ?
Cu1 N2 C26 C25 176.86(12) . . . . ?
O2 C21 C22 N2 -22.81(18) . . . . ?
O2 C21 C22 C23 157.42(14) . . . . ?
N1 C1 C2 C3 -170.15(14) . . . . ?
N1 C1 C2 C7 16.1(2) . . . . ?
N1 C8 C9 C10 -101.27(17) . . . . ?
N1 C8 C9 C14 80.13(18) . . . . ?
N1 C8 C15 C16 155.46(13) . . . . ?
N1 C8 C15 C20 -23.3(2) . . . . ?
N2 C22 C23 C24 -0.5(2) . . . . ?
C1 N1 C8 C9 -3.6(2) . . . . ?
C1 N1 C8 C15 123.93(15) . . . . ?
C1 C2 C3 C4 -173.37(14) . . . . ?
C1 C2 C7 O1 -11.0(2) . . . . ?
C1 C2 C7 C6 168.94(14) . . . . ?
C2 C3 C4 C5 2.5(2) . . . . ?
C3 C2 C7 O1 175.29(14) . . . . ?
C3 C2 C7 C6 -4.7(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C4 C5 C6 C7 -3.2(2) . . . . ?
C5 C6 C7 O1 -173.88(15) . . . . ?
C5 C6 C7 C2 6.1(2) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C8 N1 C1 C2 -168.22(14) . . . . ?
C8 C9 C10 C11 -177.46(15) . . . . ?
C8 C9 C14 C13 177.90(15) . . . . ?
C8 C15 C16 C17 -177.44(15) . . . . ?
C8 C15 C20 C19 177.15(15) . . . . ?
C9 C8 C15 C16 -75.03(18) . . . . ?
C9 C8 C15 C20 106.17(17) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C9 C14 C13 -0.7(2) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C14 C9 C10 C11 1.2(2) . . . . ?
C15 C8 C9 C10 133.60(15) . . . . ?
C15 C8 C9 C14 -45.0(2) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C15 C20 C19 -1.7(2) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C15 0.5(3) . . . . ?
C20 C15 C16 C17 1.4(2) . . . . ?
C21 C22 C23 C24 179.28(15) . . . . ?
C22 N2 C26 C25 -1.3(2) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 N2 0.1(2) . . . . ?
C26 N2 C22 C21 -178.34(13) . . . . ?
C26 N2 C22 C23 1.4(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_comp_12b
_database_code_depnum_ccdc_archive 'CCDC 1845033'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H32 Cl4 Cu2 N4 O4'
_chemical_formula_sum            'C40 H32 Cl4 Cu2 N4 O4'
_chemical_formula_weight         901.57
_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 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   8.0732(5)
_cell_length_b                   19.5258(11)
_cell_length_c                   24.4945(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.265(3)
_cell_angle_gamma                90
_cell_volume                     3850.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.66
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.200
_exptl_absorpt_coefficient_mu    7.896
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1471 before and 0.0795 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1628 before and 0.0772 after correction.
 The Ratio of minimum to maximum transmission is 0.60.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 98818 reflections, Rint = 0.0927
 (64206 with I > 3sig(I), Rint = 0.0831)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8870
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.895
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_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           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metaljet Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7804
_reflns_number_total             8870
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.162
_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)+(0.0495P)²+12.5351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1
 0
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B), C29(H29A,H29B), C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.67245(8) 0.63853(3) 0.21617(3) 0.02728(16) Uani 1 1 d . . . . .
Cu2 Cu 0.33772(8) 0.61811(3) 0.27189(2) 0.02704(16) Uani 1 1 d . . . . .
Cl1 Cl 0.73013(17) 0.91503(6) 0.02140(5) 0.0447(3) Uani 1 1 d . . . . .
Cl2 Cl 0.97743(14) 0.84469(5) 0.22356(5) 0.0377(3) Uani 1 1 d . . . . .
Cl3 Cl 0.26787(18) 0.35946(6) 0.48224(5) 0.0460(3) Uani 1 1 d . . . . .
Cl4 Cl 0.02992(14) 0.41103(5) 0.27488(5) 0.0366(2) Uani 1 1 d . . . . .
O1 O 0.7972(4) 0.71886(15) 0.20213(12) 0.0329(7) Uani 1 1 d . . . . .
O2 O 0.2178(4) 0.53684(15) 0.28837(12) 0.0318(7) Uani 1 1 d . . . . .
O3 O 0.5597(4) 0.55882(14) 0.24004(12) 0.0311(6) Uani 1 1 d . . . . .
O4 O 0.4453(4) 0.69807(14) 0.24577(12) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.5858(5) 0.63136(17) 0.13714(15) 0.0285(7) Uani 1 1 d . . . . .
N2 N 0.4241(4) 0.62996(17) 0.35008(15) 0.0281(7) Uani 1 1 d . . . . .
N3 N 0.8094(4) 0.62639(19) 0.28663(15) 0.0305(8) Uani 1 1 d . . . . .
N4 N 0.1979(4) 0.62719(17) 0.20093(15) 0.0286(7) Uani 1 1 d . . . . .
C1 C 0.5945(5) 0.6807(2) 0.10286(17) 0.0280(8) Uani 1 1 d . . . . .
H1 H 0.5372 0.6744 0.0679 0.034 Uiso 1 1 calc R . . . .
C2 C 0.6816(5) 0.7449(2) 0.11152(17) 0.0279(8) Uani 1 1 d . . . . .
C3 C 0.6675(6) 0.7933(2) 0.06838(17) 0.0310(9) Uani 1 1 d . . . . .
H3 H 0.6013 0.7834 0.0356 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7499(6) 0.8547(2) 0.07414(18) 0.0307(9) Uani 1 1 d . . . . .
C5 C 0.8475(6) 0.8707(2) 0.12157(18) 0.0320(9) Uani 1 1 d . . . . .
H5 H 0.9050 0.9131 0.1247 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8596(5) 0.8245(2) 0.16362(17) 0.0291(9) Uani 1 1 d . . . . .
C7 C 0.7794(5) 0.7595(2) 0.16130(17) 0.0271(8) Uani 1 1 d . . . . .
C8 C 0.4949(5) 0.5689(2) 0.11760(19) 0.0323(9) Uani 1 1 d . . . . .
H8A H 0.4165 0.5809 0.0861 0.039 Uiso 1 1 calc R . . . .
H8B H 0.4295 0.5512 0.1471 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6113(6) 0.5142(2) 0.10074(19) 0.0330(9) Uani 1 1 d . . . . .
C10 C 0.6649(6) 0.5135(3) 0.0483(2) 0.0409(11) Uani 1 1 d . . . . .
H10 H 0.6265 0.5474 0.0225 0.049 Uiso 1 1 calc R . . . .
C11 C 0.7754(7) 0.4630(3) 0.0332(3) 0.0571(16) Uani 1 1 d . . . . .
H11 H 0.8129 0.4629 -0.0026 0.069 Uiso 1 1 calc R . . . .
C12 C 0.8299(8) 0.4136(3) 0.0702(3) 0.0655(19) Uani 1 1 d . . . . .
H12 H 0.9043 0.3791 0.0599 0.079 Uiso 1 1 calc R . . . .
C13 C 0.7766(8) 0.4141(3) 0.1224(3) 0.0639(17) Uani 1 1 d . . . . .
H13 H 0.8156 0.3802 0.1480 0.077 Uiso 1 1 calc R . . . .
C14 C 0.6668(7) 0.4636(2) 0.1377(2) 0.0454(12) Uani 1 1 d . . . . .
H14 H 0.6292 0.4631 0.1735 0.055 Uiso 1 1 calc R . . . .
C15 C 0.4145(5) 0.5835(2) 0.38708(17) 0.0284(9) Uani 1 1 d . . . . .
H15 H 0.4698 0.5929 0.4219 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3288(5) 0.5190(2) 0.38129(17) 0.0274(8) Uani 1 1 d . . . . .
C17 C 0.3363(6) 0.4750(2) 0.42718(17) 0.0309(9) Uani 1 1 d . . . . .
H17 H 0.4001 0.4878 0.4597 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2530(6) 0.4143(2) 0.42532(17) 0.0330(10) Uani 1 1 d . . . . .
C19 C 0.1573(6) 0.3941(2) 0.37862(18) 0.0310(9) Uani 1 1 d . . . . .
H19 H 0.0985 0.3519 0.3780 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1489(5) 0.4358(2) 0.33343(17) 0.0285(9) Uani 1 1 d . . . . .
C21 C 0.2325(5) 0.5002(2) 0.33189(17) 0.0280(8) Uani 1 1 d . . . . .
C22 C 0.5186(6) 0.6927(2) 0.36715(19) 0.0320(9) Uani 1 1 d . . . . .
H22A H 0.5836 0.7080 0.3367 0.038 Uiso 1 1 calc R . . . .
H22B H 0.5978 0.6816 0.3987 0.038 Uiso 1 1 calc R . . . .
C23 C 0.4063(5) 0.7502(2) 0.38285(18) 0.0291(9) Uani 1 1 d . . . . .
C24 C 0.3472(7) 0.7976(2) 0.34434(19) 0.0391(11) Uani 1 1 d . . . . .
H24 H 0.3778 0.7942 0.3077 0.047 Uiso 1 1 calc R . . . .
C25 C 0.2426(8) 0.8507(3) 0.3588(2) 0.0492(13) Uani 1 1 d . . . . .
H25 H 0.2016 0.8828 0.3320 0.059 Uiso 1 1 calc R . . . .
C26 C 0.1991(7) 0.8563(3) 0.4119(2) 0.0459(12) Uani 1 1 d . . . . .
H26 H 0.1279 0.8922 0.4218 0.055 Uiso 1 1 calc R . . . .
C27 C 0.2592(6) 0.8093(2) 0.4509(2) 0.0390(11) Uani 1 1 d . . . . .
H27 H 0.2293 0.8132 0.4876 0.047 Uiso 1 1 calc R . . . .
C28 C 0.3629(6) 0.7567(2) 0.43667(19) 0.0345(10) Uani 1 1 d . . . . .
H28 H 0.4047 0.7250 0.4637 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6512(5) 0.5232(2) 0.28150(19) 0.0329(9) Uani 1 1 d . . . . .
H29A H 0.7111 0.4850 0.2651 0.039 Uiso 1 1 calc R . . . .
H29B H 0.5742 0.5033 0.3069 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7750(5) 0.5688(2) 0.31334(19) 0.0315(9) Uani 1 1 d . . . . .
C31 C 0.8456(6) 0.5546(3) 0.3656(2) 0.0397(11) Uani 1 1 d . . . . .
H31 H 0.8192 0.5135 0.3838 0.048 Uiso 1 1 calc R . . . .
C32 C 0.9542(6) 0.6012(3) 0.3903(2) 0.0426(12) Uani 1 1 d . . . . .
H32 H 1.0036 0.5924 0.4260 0.051 Uiso 1 1 calc R . . . .
C33 C 0.9922(6) 0.6613(3) 0.3632(2) 0.0411(11) Uani 1 1 d . . . . .
H33 H 1.0661 0.6942 0.3801 0.049 Uiso 1 1 calc R . . . .
C34 C 0.9198(6) 0.6716(3) 0.3113(2) 0.0374(10) Uani 1 1 d . . . . .
H34 H 0.9476 0.7116 0.2919 0.045 Uiso 1 1 calc R . . . .
C35 C 0.3495(6) 0.7325(2) 0.20445(18) 0.0318(9) Uani 1 1 d . . . . .
H35A H 0.4237 0.7528 0.1784 0.038 Uiso 1 1 calc R . . . .
H35B H 0.2881 0.7703 0.2209 0.038 Uiso 1 1 calc R . . . .
C36 C 0.2268(5) 0.6848(2) 0.17370(18) 0.0310(9) Uani 1 1 d . . . . .
C37 C 0.1523(6) 0.6977(3) 0.12188(19) 0.0392(11) Uani 1 1 d . . . . .
H37 H 0.1736 0.7392 0.1034 0.047 Uiso 1 1 calc R . . . .
C38 C 0.0471(7) 0.6492(3) 0.0977(2) 0.0448(12) Uani 1 1 d . . . . .
H38 H -0.0048 0.6568 0.0621 0.054 Uiso 1 1 calc R . . . .
C39 C 0.0173(6) 0.5893(3) 0.1256(2) 0.0413(11) Uani 1 1 d . . . . .
H39 H -0.0539 0.5551 0.1092 0.050 Uiso 1 1 calc R . . . .
C40 C 0.0926(6) 0.5801(2) 0.1773(2) 0.0366(10) Uani 1 1 d . . . . .
H40 H 0.0700 0.5397 0.1970 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.909(3) . ?
Cu1 O3 1.916(3) . ?
Cu1 O4 2.332(3) . ?
Cu1 N1 2.014(4) . ?
Cu1 N3 1.993(4) . ?
Cu2 O2 1.917(3) . ?
Cu2 O3 2.317(3) . ?
Cu2 O4 1.919(3) . ?
Cu2 N2 2.002(4) . ?
Cu2 N4 2.009(4) . ?
Cl1 C4 1.746(4) . ?
Cl2 C6 1.734(4) . ?
Cl3 C18 1.755(4) . ?
Cl4 C20 1.734(4) . ?
O1 C7 1.276(5) . ?
O2 C21 1.282(5) . ?
O3 C29 1.396(5) . ?
O4 C35 1.399(5) . ?
N1 C1 1.284(5) . ?
N1 C8 1.484(5) . ?
N2 C15 1.288(5) . ?
N2 C22 1.486(5) . ?
N3 C30 1.340(5) . ?
N3 C34 1.363(6) . ?
N4 C36 1.338(5) . ?
N4 C40 1.352(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.444(6) . ?
C2 C3 1.416(6) . ?
C2 C7 1.431(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(6) . ?
C4 C5 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(6) . ?
C6 C7 1.425(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.502(6) . ?
C9 C10 1.386(7) . ?
C9 C14 1.391(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.440(6) . ?
C16 C17 1.413(6) . ?
C16 C21 1.436(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(6) . ?
C18 C19 1.389(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(6) . ?
C20 C21 1.429(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(6) . ?
C23 C24 1.382(6) . ?
C23 C28 1.395(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.512(6) . ?
C30 C31 1.389(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(6) . ?
C36 C37 1.386(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(7) . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 172.42(13) . . ?
O1 Cu1 O4 94.83(12) . . ?
O1 Cu1 N1 91.95(14) . . ?
O1 Cu1 N3 89.28(14) . . ?
O3 Cu1 O4 84.70(12) . . ?
O3 Cu1 N1 95.62(14) . . ?
O3 Cu1 N3 83.39(14) . . ?
N1 Cu1 O4 96.23(13) . . ?
N3 Cu1 O4 100.88(13) . . ?
N3 Cu1 N1 162.68(15) . . ?
O2 Cu2 O3 94.17(12) . . ?
O2 Cu2 O4 172.50(13) . . ?
O2 Cu2 N2 92.27(13) . . ?
O2 Cu2 N4 89.72(13) . . ?
O4 Cu2 O3 85.05(12) . . ?
O4 Cu2 N2 95.22(14) . . ?
O4 Cu2 N4 83.04(13) . . ?
N2 Cu2 O3 99.01(13) . . ?
N2 Cu2 N4 161.96(15) . . ?
N4 Cu2 O3 98.72(13) . . ?
C7 O1 Cu1 128.4(3) . . ?
C21 O2 Cu2 128.3(3) . . ?
Cu1 O3 Cu2 95.38(12) . . ?
C29 O3 Cu1 112.9(3) . . ?
C29 O3 Cu2 112.6(3) . . ?
Cu2 O4 Cu1 94.81(11) . . ?
C35 O4 Cu1 114.8(3) . . ?
C35 O4 Cu2 113.1(3) . . ?
C1 N1 Cu1 123.0(3) . . ?
C1 N1 C8 117.1(4) . . ?
C8 N1 Cu1 119.7(3) . . ?
C15 N2 Cu2 123.8(3) . . ?
C15 N2 C22 116.0(4) . . ?
C22 N2 Cu2 120.0(3) . . ?
C30 N3 Cu1 113.6(3) . . ?
C30 N3 C34 118.6(4) . . ?
C34 N3 Cu1 127.5(3) . . ?
C36 N4 Cu2 113.4(3) . . ?
C36 N4 C40 119.1(4) . . ?
C40 N4 Cu2 127.2(3) . . ?
N1 C1 H1 116.4 . . ?
N1 C1 C2 127.2(4) . . ?
C2 C1 H1 116.4 . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 C7 120.8(4) . . ?
C7 C2 C1 122.0(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 Cl1 119.7(3) . . ?
C3 C4 C5 121.4(4) . . ?
C5 C4 Cl1 118.9(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 Cl2 119.5(3) . . ?
C5 C6 C7 123.4(4) . . ?
C7 C6 Cl2 117.1(3) . . ?
O1 C7 C2 124.5(4) . . ?
O1 C7 C6 119.9(4) . . ?
C6 C7 C2 115.6(4) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.7(4) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 C14 119.3(4) . . ?
C14 C9 C8 120.3(4) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.1(6) . . ?
C13 C14 H14 119.9 . . ?
N2 C15 H15 116.6 . . ?
N2 C15 C16 126.9(4) . . ?
C16 C15 H15 116.6 . . ?
C17 C16 C15 117.5(4) . . ?
C17 C16 C21 120.2(4) . . ?
C21 C16 C15 122.2(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 Cl3 120.0(4) . . ?
C17 C18 C19 121.2(4) . . ?
C19 C18 Cl3 118.8(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 Cl4 119.5(3) . . ?
C19 C20 C21 123.3(4) . . ?
C21 C20 Cl4 117.2(3) . . ?
O2 C21 C16 124.6(4) . . ?
O2 C21 C20 119.9(4) . . ?
C20 C21 C16 115.5(4) . . ?
N2 C22 H22A 109.2 . . ?
N2 C22 H22B 109.2 . . ?
N2 C22 C23 112.3(4) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 C28 119.0(4) . . ?
C28 C23 C22 120.4(4) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
O3 C29 H29A 109.2 . . ?
O3 C29 H29B 109.2 . . ?
O3 C29 C30 112.0(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N3 C30 C29 113.3(4) . . ?
N3 C30 C31 122.1(4) . . ?
C31 C30 C29 124.6(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(5) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118.0(5) . . ?
C34 C33 H33 121.0 . . ?
N3 C34 C33 122.3(5) . . ?
N3 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
O4 C35 H35A 109.3 . . ?
O4 C35 H35B 109.3 . . ?
O4 C35 C36 111.7(3) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
N4 C36 C35 113.6(4) . . ?
N4 C36 C37 121.9(4) . . ?
C37 C36 C35 124.5(4) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(5) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.9(5) . . ?
C40 C39 H39 120.6 . . ?
N4 C40 C39 121.7(4) . . ?
N4 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1
2 0

_vrf_PLAT906_comp_12b            
;
RESPONSE:
HKL statistics(Fobs-Fcal, Normal probability (OLEX2)) are normal, 
but noisy. Due to the large number of unobserved reflections, variance 
analysis has several groups for very low intensity reflections. All K 
values above 1.2 are for reflections with Fc < 4.4% Fc(max).
;
####################################################################### 
# 
# 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_comp_13c
_database_code_depnum_ccdc_archive 'CCDC 1845046'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H28 Cl4 Cu N2 O2'
_chemical_formula_sum            'C26 H28 Cl4 Cu N2 O2'
_chemical_formula_weight         605.84
_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 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.7942(4)
_cell_length_b                   12.6835(4)
_cell_length_c                   14.0429(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.9300(10)
_cell_angle_gamma                90
_cell_volume                     2633.55(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      54.25
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.538
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    7.067
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1117 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.6738. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19086
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.228
_diffrn_reflns_theta_min         2.600
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4306
_reflns_number_total             4639
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.085
_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)+(0.0697P)²+3.9290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H9Ba-H1
 2.41 with sigma of 0.02
 C8A-C9A \\sim C9A-C10A \\sim C10A-C11A \\sim C11A-C12A \\sim C12A-C13A \\sim
C13A-C8A \\sim C8B-C9B ~
 C9B-C10B \\sim C10B-C11B \\sim C11B-C12B \\sim C12B-C13B \\sim C13B-C8B
 with sigma of 0.001
 C8A-C10A \\sim C9A-C11A \\sim C10A-C12A \\sim C11A-C13A \\sim C12A-C8A \\sim
C13A-C9A \\sim C8B-C10B
 \\sim C9B-C11B \\sim C10B-C12B \\sim C11B-C13B \\sim C12B-C8B \\sim C13B-C9B
 with sigma of 0.02
 N1-C13A \\sim N1-C13B \\sim N1-C9A \\sim N1-C9B
 with sigma of 0.02
 N1-C8A \\sim N1-C8B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.2 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C8A, C8B, C9A, C10A, C11A, C12A, C13A, C9B, C10B, C11B, C12B, C13B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C9B)=Sof(H9Ba)=Sof(H9Bb)=Sof(C10B)=Sof(H10c)=Sof(H10d)=Sof(C12B)=
 Sof(H12c)=Sof(H12d)=Sof(C11B)=Sof(H11c)=Sof(H11d)=Sof(C13B)=Sof(H13c)=
 Sof(H13d)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10a)=Sof(H10b)=
 Sof(C13A)=Sof(H13a)=Sof(H13b)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(C11A)=
 Sof(H11a)=Sof(H11b)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C8A(H8A), C8B(H8B)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22a,H22b), C26(H26a,H26b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,
 H25b), C9A(H9Aa,H9Ab), C10A(H10a,H10b), C13A(H13a,H13b), C12A(H12a,H12b),
 C11A(H11a,H11b), C9B(H9Ba,H9Bb), C10B(H10c,H10d), C12B(H12c,H12d), C11B(H11c,
 H11d), C13B(H13c,H13d)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C1(H1), C3(H3), C16(H16), C5(H5), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.74457(3) 0.67418(3) 0.31121(3) 0.01945(15) Uani 1 1 d . U . . .
Cl2 Cl 0.89543(5) 0.99311(6) 0.39414(6) 0.0314(2) Uani 1 1 d . U . . .
Cl3 Cl 0.92387(6) 0.16731(6) 0.17546(6) 0.0321(2) Uani 1 1 d . U . . .
Cl1 Cl 0.62367(6) 1.10448(7) 0.61867(6) 0.0373(2) Uani 1 1 d . U . . .
Cl4 Cl 0.69304(7) 0.32903(6) 0.42698(7) 0.0395(2) Uani 1 1 d . U . . .
O1 O 0.78316(14) 0.81260(16) 0.34665(15) 0.0229(5) Uani 1 1 d . U . . .
O2 O 0.73440(14) 0.52869(16) 0.33752(16) 0.0231(5) Uani 1 1 d . U . . .
N2 N 0.83728(16) 0.65642(19) 0.21544(18) 0.0195(5) Uani 1 1 d . U . . .
N1 N 0.62078(17) 0.6982(2) 0.35276(19) 0.0245(5) Uani 1 1 d D U . . .
C21 C 0.8692(2) 0.7542(2) 0.1681(2) 0.0201(6) Uani 1 1 d . U . . .
H21 H 0.8896 0.8042 0.2196 0.024 Uiso 1 1 calc R . . . .
C14 C 0.8689(2) 0.5661(2) 0.1917(2) 0.0212(6) Uani 1 1 d . U . . .
H14 H 0.9122 0.5662 0.1432 0.025 Uiso 1 1 calc R . . . .
C15 C 0.84573(19) 0.4643(2) 0.2306(2) 0.0193(6) Uani 1 1 d . U . . .
C22 C 0.7886(2) 0.8053(2) 0.1146(2) 0.0232(6) Uani 1 1 d . U . . .
H22A H 0.7667 0.7580 0.0627 0.028 Uiso 1 1 calc R . . . .
H22B H 0.7386 0.8157 0.1588 0.028 Uiso 1 1 calc R . . . .
C1 C 0.5988(2) 0.7739(2) 0.4084(2) 0.0260(7) Uani 1 1 d . U . . .
H1 H 0.5386 0.7734 0.4299 0.031 Uiso 1 1 calc DR . . . .
C7 C 0.7440(2) 0.8749(2) 0.4057(2) 0.0196(6) Uani 1 1 d . U . . .
C20 C 0.78088(19) 0.4517(2) 0.3024(2) 0.0202(6) Uani 1 1 d . U . . .
C3 C 0.6198(2) 0.9299(2) 0.5073(2) 0.0244(7) Uani 1 1 d . U . . .
H3 H 0.5616 0.9173 0.5315 0.029 Uiso 1 1 calc R . . . .
C17 C 0.8708(2) 0.2761(2) 0.2248(2) 0.0229(6) Uani 1 1 d . U . . .
C16 C 0.8894(2) 0.3761(2) 0.1928(2) 0.0227(6) Uani 1 1 d . U . . .
H16 H 0.9323 0.3856 0.1447 0.027 Uiso 1 1 calc R . . . .
C26 C 0.9479(2) 0.7403(2) 0.1016(2) 0.0234(6) Uani 1 1 d . U . . .
H26A H 0.9293 0.6945 0.0474 0.028 Uiso 1 1 calc R . . . .
H26B H 0.9995 0.7064 0.1364 0.028 Uiso 1 1 calc R . . . .
C5 C 0.7528(2) 1.0382(2) 0.5015(2) 0.0252(7) Uani 1 1 d . U . . .
H5 H 0.7850 1.0998 0.5207 0.030 Uiso 1 1 calc R . . . .
C2 C 0.6557(2) 0.8591(2) 0.4413(2) 0.0211(6) Uani 1 1 d . U . . .
C6 C 0.7893(2) 0.9681(2) 0.4377(2) 0.0220(6) Uani 1 1 d . U . . .
C23 C 0.8157(2) 0.9116(3) 0.0727(2) 0.0292(7) Uani 1 1 d . U . . .
H23A H 0.7643 0.9404 0.0339 0.035 Uiso 1 1 calc R . . . .
H23B H 0.8295 0.9618 0.1252 0.035 Uiso 1 1 calc R . . . .
C24 C 0.8982(2) 0.9016(3) 0.0106(2) 0.0313(7) Uani 1 1 d . U . . .
H24A H 0.8819 0.8598 -0.0470 0.038 Uiso 1 1 calc R . . . .
H24B H 0.9172 0.9725 -0.0102 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6680(2) 1.0168(3) 0.5369(2) 0.0259(7) Uani 1 1 d . U . . .
C18 C 0.8107(2) 0.2607(2) 0.2979(2) 0.0243(7) Uani 1 1 d . U . . .
H18 H 0.7994 0.1919 0.3214 0.029 Uiso 1 1 calc R . . . .
C19 C 0.7679(2) 0.3470(2) 0.3354(2) 0.0242(6) Uani 1 1 d . U . . .
C25 C 0.9762(2) 0.8484(3) 0.0651(2) 0.0275(7) Uani 1 1 d . U . . .
H25A H 0.9959 0.8933 0.1196 0.033 Uiso 1 1 calc R . . . .
H25B H 1.0279 0.8402 0.0228 0.033 Uiso 1 1 calc R . . . .
C8A C 0.5507(4) 0.6244(4) 0.3109(4) 0.0223(13) Uani 0.538(16) 1 d D U P A 1
H8A H 0.5833 0.5728 0.2706 0.027 Uiso 0.538(16) 1 calc R . P A 1
C9A C 0.5071(5) 0.5613(5) 0.3896(4) 0.0256(15) Uani 0.538(16) 1 d D U P A 1
H9AA H 0.5547 0.5233 0.4271 0.031 Uiso 0.538(16) 1 calc R . P A 1
H9AB H 0.4766 0.6103 0.4331 0.031 Uiso 0.538(16) 1 calc R . P A 1
C10A C 0.4382(5) 0.4821(5) 0.3493(5) 0.0323(17) Uani 0.538(16) 1 d D U P A 1
H10A H 0.4695 0.4286 0.3110 0.039 Uiso 0.538(16) 1 calc R . P A 1
H10B H 0.4089 0.4454 0.4023 0.039 Uiso 0.538(16) 1 calc R . P A 1
C13A C 0.4793(5) 0.6775(6) 0.2463(5) 0.0198(14) Uani 0.538(16) 1 d D U P A 1
H13A H 0.4476 0.7322 0.2828 0.024 Uiso 0.538(16) 1 calc R . P A 1
H13B H 0.5092 0.7127 0.1928 0.024 Uiso 0.538(16) 1 calc R . P A 1
C12A C 0.4105(5) 0.5979(7) 0.2066(5) 0.0252(16) Uani 0.538(16) 1 d D U P A 1
H12A H 0.3632 0.6352 0.1680 0.030 Uiso 0.538(16) 1 calc R . P A 1
H12B H 0.4410 0.5475 0.1645 0.030 Uiso 0.538(16) 1 calc R . P A 1
C11A C 0.3666(4) 0.5380(8) 0.2871(6) 0.0308(18) Uani 0.538(16) 1 d D U P A 1
H11A H 0.3324 0.5878 0.3265 0.037 Uiso 0.538(16) 1 calc R . P A 1
H11B H 0.3235 0.4854 0.2599 0.037 Uiso 0.538(16) 1 calc R . P A 1
C9B C 0.4814(7) 0.5914(10) 0.4033(5) 0.044(2) Uani 0.462(16) 1 d D U P A 2
H9BA H 0.4485 0.6552 0.4234 0.053 Uiso 0.462(16) 1 calc DR . P A 2
H9BB H 0.5148 0.5622 0.4596 0.053 Uiso 0.462(16) 1 calc R . P A 2
C10B C 0.4145(7) 0.5098(9) 0.3633(6) 0.044(3) Uani 0.462(16) 1 d D U P A 2
H10C H 0.4474 0.4449 0.3460 0.053 Uiso 0.462(16) 1 calc R . P A 2
H10D H 0.3707 0.4914 0.4123 0.053 Uiso 0.462(16) 1 calc R . P A 2
C12B C 0.4304(7) 0.5854(10) 0.1991(6) 0.037(2) Uani 0.462(16) 1 d D U P A 2
H12C H 0.4623 0.5218 0.1769 0.044 Uiso 0.462(16) 1 calc R . P A 2
H12D H 0.3965 0.6162 0.1439 0.044 Uiso 0.462(16) 1 calc R . P A 2
C11B C 0.3644(6) 0.5540(11) 0.2754(6) 0.038(2) Uani 0.462(16) 1 d D U P A 2
H11C H 0.3287 0.6164 0.2936 0.046 Uiso 0.462(16) 1 calc R . P A 2
H11D H 0.3219 0.5003 0.2492 0.046 Uiso 0.462(16) 1 calc R . P A 2
C13B C 0.4994(7) 0.6653(8) 0.2378(6) 0.029(2) Uani 0.462(16) 1 d D U P A 2
H13C H 0.4685 0.7318 0.2540 0.035 Uiso 0.462(16) 1 calc R . P A 2
H13D H 0.5440 0.6809 0.1887 0.035 Uiso 0.462(16) 1 calc R . P A 2
C8B C 0.5477(5) 0.6203(6) 0.3266(5) 0.0309(17) Uani 0.462(16) 1 d D U P A 2
H8B H 0.5782 0.5536 0.3071 0.037 Uiso 0.462(16) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.907(2) . ?
Cu1 O2 1.889(2) . ?
Cu1 N2 1.966(2) . ?
Cu1 N1 1.965(3) . ?
Cl2 C6 1.734(3) . ?
Cl3 C17 1.742(3) . ?
Cl1 C4 1.742(3) . ?
Cl4 C19 1.740(3) . ?
O1 C7 1.296(4) . ?
O2 C20 1.301(4) . ?
N2 C21 1.492(4) . ?
N2 C14 1.285(4) . ?
N1 C1 1.286(4) . ?
N1 C8A 1.501(4) . ?
N1 C8B 1.501(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.532(4) . ?
C21 C26 1.527(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.449(4) . ?
C15 C20 1.424(4) . ?
C15 C16 1.404(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.437(4) . ?
C7 C2 1.427(4) . ?
C7 C6 1.425(4) . ?
C20 C19 1.421(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.407(4) . ?
C3 C4 1.370(5) . ?
C17 C16 1.377(4) . ?
C17 C18 1.395(4) . ?
C16 H16 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.527(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(4) . ?
C5 C4 1.391(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.520(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C8A H8A 1.0000 . ?
C8A C9A 1.526(2) . ?
C8A C13A 1.526(2) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.526(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.526(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C12A 1.526(2) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C11A 1.526(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.526(2) . ?
C9B C8B 1.526(2) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.526(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C11B 1.526(2) . ?
C12B C13B 1.526(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C8B 1.526(2) . ?
C8B H8B 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 94.26(9) . . ?
O1 Cu1 N1 93.07(10) . . ?
O2 Cu1 O1 150.87(10) . . ?
O2 Cu1 N2 94.82(10) . . ?
O2 Cu1 N1 90.70(10) . . ?
N1 Cu1 N2 154.13(11) . . ?
C7 O1 Cu1 126.26(19) . . ?
C20 O2 Cu1 127.78(19) . . ?
C21 N2 Cu1 116.64(18) . . ?
C14 N2 Cu1 123.2(2) . . ?
C14 N2 C21 120.1(2) . . ?
C1 N1 Cu1 123.6(2) . . ?
C1 N1 C8A 121.2(4) . . ?
C1 N1 C8B 116.4(4) . . ?
C8A N1 Cu1 115.2(3) . . ?
C8B N1 Cu1 119.7(4) . . ?
N2 C21 H21 107.3 . . ?
N2 C21 C22 108.5(2) . . ?
N2 C21 C26 115.8(2) . . ?
C22 C21 H21 107.3 . . ?
C26 C21 H21 107.3 . . ?
C26 C21 C22 110.3(2) . . ?
N2 C14 H14 116.4 . . ?
N2 C14 C15 127.2(3) . . ?
C15 C14 H14 116.4 . . ?
C20 C15 C14 122.7(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 C20 120.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.5(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
N1 C1 H1 116.6 . . ?
N1 C1 C2 126.8(3) . . ?
C2 C1 H1 116.6 . . ?
O1 C7 C2 124.9(3) . . ?
O1 C7 C6 119.5(3) . . ?
C6 C7 C2 115.6(3) . . ?
O2 C20 C15 124.2(3) . . ?
O2 C20 C19 119.9(3) . . ?
C19 C20 C15 115.9(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C16 C17 Cl3 120.2(2) . . ?
C16 C17 C18 120.6(3) . . ?
C18 C17 Cl3 119.3(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C21 C26 H26A 109.9 . . ?
C21 C26 H26B 109.9 . . ?
C21 C26 C25 108.9(3) . . ?
H26A C26 H26B 108.3 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C7 C2 C1 121.7(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C7 120.8(3) . . ?
C7 C6 Cl2 117.6(2) . . ?
C5 C6 Cl2 119.2(2) . . ?
C5 C6 C7 123.2(3) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.8(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 110.9(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C3 C4 Cl1 120.7(2) . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 Cl1 118.4(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.6 . . ?
C20 C19 Cl4 117.4(2) . . ?
C18 C19 Cl4 119.4(2) . . ?
C18 C19 C20 123.3(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 C26 110.8(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N1 C8A H8A 106.9 . . ?
N1 C8A C9A 110.3(4) . . ?
N1 C8A C13A 114.4(4) . . ?
C9A C8A H8A 106.9 . . ?
C9A C8A C13A 111.2(5) . . ?
C13A C8A H8A 106.9 . . ?
C8A C9A H9AA 109.3 . . ?
C8A C9A H9AB 109.3 . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A C8A 111.7(4) . . ?
C10A C9A H9AA 109.3 . . ?
C10A C9A H9AB 109.3 . . ?
C9A C10A H10A 109.6 . . ?
C9A C10A H10B 109.6 . . ?
H10A C10A H10B 108.1 . . ?
C11A C10A C9A 110.4(5) . . ?
C11A C10A H10A 109.6 . . ?
C11A C10A H10B 109.6 . . ?
C8A C13A H13A 109.3 . . ?
C8A C13A H13B 109.3 . . ?
H13A C13A H13B 108.0 . . ?
C12A C13A C8A 111.4(4) . . ?
C12A C13A H13A 109.3 . . ?
C12A C13A H13B 109.3 . . ?
C13A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C11A C12A C13A 110.8(5) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C10A C11A C12A 110.6(5) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C12A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
H9BA C9B H9BB 108.3 . . ?
C10B C9B H9BA 109.9 . . ?
C10B C9B H9BB 109.9 . . ?
C8B C9B H9BA 109.9 . . ?
C8B C9B H9BB 109.9 . . ?
C8B C9B C10B 109.1(5) . . ?
C9B C10B H10C 109.7 . . ?
C9B C10B H10D 109.7 . . ?
H10C C10B H10D 108.2 . . ?
C11B C10B C9B 109.9(6) . . ?
C11B C10B H10C 109.7 . . ?
C11B C10B H10D 109.7 . . ?
H12C C12B H12D 108.0 . . ?
C11B C12B H12C 109.4 . . ?
C11B C12B H12D 109.4 . . ?
C13B C12B H12C 109.4 . . ?
C13B C12B H12D 109.4 . . ?
C13B C12B C11B 111.1(6) . . ?
C10B C11B C12B 111.0(7) . . ?
C10B C11B H11C 109.4 . . ?
C10B C11B H11D 109.4 . . ?
C12B C11B H11C 109.4 . . ?
C12B C11B H11D 109.4 . . ?
H11C C11B H11D 108.0 . . ?
C12B C13B H13C 109.8 . . ?
C12B C13B H13D 109.8 . . ?
C12B C13B C8B 109.4(5) . . ?
H13C C13B H13D 108.2 . . ?
C8B C13B H13C 109.8 . . ?
C8B C13B H13D 109.8 . . ?
N1 C8B C9B 117.3(5) . . ?
N1 C8B C13B 105.5(5) . . ?
N1 C8B H8B 107.2 . . ?
C9B C8B C13B 111.9(6) . . ?
C9B C8B H8B 107.2 . . ?
C13B C8B H8B 107.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT922_comp_13c            
;
RESPONSE:
wR2 in the CIF agreed with those of the last SHELXL refinement. Difference most
likely due to slightly different scattering factors used for Ga radiation by
SHELXL and CHECKCIF.
;
_vrf_PLAT923_comp_13c            
;
RESPONSE:
see PLAT922
;
####################################################################### 
# 
# 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_comp_8b
_database_code_depnum_ccdc_archive 'CCDC 1845024'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C28 H34 Cu N2 O2), C7 H8'
_chemical_formula_sum            'C63 H76 Cu2 N4 O4'
_chemical_formula_weight         1080.35
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.8306(4)
_cell_length_b                   13.9522(5)
_cell_length_c                   17.0501(6)
_cell_angle_alpha                102.745(2)
_cell_angle_beta                 90.632(2)
_cell_angle_gamma                90.424(2)
_cell_volume                     2744.69(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.79
_cell_measurement_theta_min      3.72
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0773 before and 0.0586 after correction.
 The Ratio of minimum to maximum transmission is 0.85.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 98116 reflections, Rint = 0.1204
 (43258 with I > 3sig(I), Rint = 0.1226)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10437
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9883
_reflns_number_total             10437
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10437
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0600
_refine_ls_restrained_S_all      1.059
_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)+(0.1150P)²+2.0270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8781(19)
 0.1219(19)
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. Restrained distances
 C64-C70 \\sim C64-C66 \\sim C57-C59 \\sim C57-C63
 with sigma of 0.02
 C64-C65 \\sim C57-C58
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C59, C60, C61, C62, C63, C58} sigma for 1-2: 0.02, 1-3: 0.04
{C58, C63, C62, C61, C60, C59} sigma for 1-2: 0.02, 1-3: 0.04
{C65, C66, C67, C68, C69, C70} sigma for 1-2: 0.02, 1-3: 0.04
as
{C58, C59, C60, C61, C62, C63}
{C66, C67, C68, C69, C70, C65} sigma for 1-2: 0.02, 1-3: 0.04
{C65, C70, C69, C68, C67, C66} sigma for 1-2: 0.02, 1-3: 0.04
as
{C65, C66, C67, C68, C69, C70}
7. Others
 Fixed Sof: C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5) C59(0.5) H59(0.5)
 C60(0.5) H60(0.5) C61(0.5) H61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5)
 C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C65(0.5) C66(0.5) H66(0.5) C67(0.5)
 H67(0.5) C68(0.5) H68(0.5) C69(0.5) H69(0.5) C70(0.5) H70(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C23(H23A,H23B), C44(H44A,H44B), C51(H51A,H51B)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C33(H33), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
 C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70)
8.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.44185(3) 0.40845(2) 0.94599(2) 0.01760(13) Uani 1 1 d . U . . .
Cu2 Cu 0.05486(3) -0.40663(2) 0.48145(2) 0.01795(13) Uani 1 1 d . U . . .
O1 O 0.30990(14) 0.33151(12) 0.95782(10) 0.0202(3) Uani 1 1 d . U . . .
O2 O 0.56655(14) 0.49306(12) 0.93229(10) 0.0198(3) Uani 1 1 d . U . . .
O3 O 0.18670(14) -0.32971(13) 0.52235(10) 0.0212(3) Uani 1 1 d . U . . .
O4 O -0.06921(14) -0.49152(13) 0.43516(10) 0.0205(3) Uani 1 1 d . U . . .
N1 N 0.54402(17) 0.30174(15) 0.96229(12) 0.0189(4) Uani 1 1 d . U . . .
N2 N 0.35668(18) 0.49290(15) 0.88259(12) 0.0198(4) Uani 1 1 d . U . . .
N3 N -0.04812(17) -0.30328(15) 0.53847(12) 0.0203(4) Uani 1 1 d . U . . .
N4 N 0.13925(18) -0.48827(15) 0.38660(12) 0.0212(4) Uani 1 1 d . U . . .
C1 C 0.5120(2) 0.23192(18) 0.99512(14) 0.0200(5) Uani 1 1 d . U . . .
H1 H 0.5688 0.1877 1.0042 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3991(2) 0.21304(17) 1.01979(14) 0.0194(5) Uani 1 1 d . U . . .
C3 C 0.3885(2) 0.14188(18) 1.06637(14) 0.0196(5) Uani 1 1 d . U . . .
H3 H 0.4545 0.1089 1.0781 0.024 Uiso 1 1 calc R . . . .
C4 C 0.2868(2) 0.11810(17) 1.09564(14) 0.0191(5) Uani 1 1 d . U . . .
C5 C 0.1911(2) 0.16652(17) 1.07300(14) 0.0185(4) Uani 1 1 d . U . . .
H5 H 0.1193 0.1499 1.0909 0.022 Uiso 1 1 calc R . . . .
C6 C 0.19482(19) 0.23645(17) 1.02657(14) 0.0182(4) Uani 1 1 d . U . . .
C7 C 0.3027(2) 0.26369(17) 0.99946(14) 0.0183(4) Uani 1 1 d . U . . .
C8 C 0.2730(2) 0.04455(18) 1.14946(14) 0.0213(5) Uani 1 1 d . U . . .
C9 C 0.2187(2) 0.0955(2) 1.22900(15) 0.0267(5) Uani 1 1 d . U . . .
H9A H 0.2672 0.1502 1.2564 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.2098 0.0483 1.2634 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.1444 0.1207 1.2180 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.1963(2) -0.04168(19) 1.10677(16) 0.0255(5) Uani 1 1 d . U . . .
H10A H 0.1224 -0.0165 1.0951 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.1867 -0.0882 1.1417 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.2313 -0.0751 1.0564 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.3871(2) 0.0026(2) 1.16921(17) 0.0273(5) Uani 1 1 d . U . . .
H11A H 0.4230 -0.0308 1.1192 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.3746 -0.0443 1.2034 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.4362 0.0563 1.1975 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.0871(2) 0.28628(18) 1.00473(15) 0.0210(5) Uani 1 1 d . U . . .
C13 C -0.0200(2) 0.2452(2) 1.03633(16) 0.0249(5) Uani 1 1 d . U . . .
H13A H -0.0251 0.1742 1.0146 0.037 Uiso 1 1 calc GR . . . .
H13B H -0.0867 0.2770 1.0194 0.037 Uiso 1 1 calc GR . . . .
H13C H -0.0163 0.2583 1.0952 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.0942(2) 0.39702(18) 1.04375(15) 0.0230(5) Uani 1 1 d . U . . .
H14A H 0.0957 0.4062 1.1024 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.0281 0.4301 1.0273 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.1632 0.4251 1.0263 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.0734(2) 0.26993(19) 0.91303(15) 0.0241(5) Uani 1 1 d . U . . .
H15A H 0.1428 0.2905 0.8903 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.0098 0.3087 0.9002 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.0587 0.2001 0.8901 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.6641(2) 0.30877(18) 0.94483(15) 0.0212(5) Uani 1 1 d . U . . .
H16A H 0.7043 0.2542 0.9612 0.025 Uiso 1 1 calc R . . . .
H16B H 0.6950 0.3712 0.9776 0.025 Uiso 1 1 calc R . . . .
C17 C 0.6876(2) 0.30494(18) 0.85726(15) 0.0210(5) Uani 1 1 d . U . . .
C18 C 0.7881(2) 0.3473(2) 0.83855(16) 0.0253(5) Uani 1 1 d . U . . .
H18 H 0.8360 0.3816 0.8807 0.030 Uiso 1 1 calc R . . . .
C19 C 0.8192(2) 0.3402(2) 0.75894(18) 0.0315(6) Uani 1 1 d . U . . .
H19 H 0.8884 0.3686 0.7471 0.038 Uiso 1 1 calc R . . . .
C20 C 0.7487(3) 0.2913(2) 0.69677(17) 0.0319(6) Uani 1 1 d . U . . .
H20 H 0.7701 0.2849 0.6424 0.038 Uiso 1 1 calc R . . . .
C21 C 0.6466(3) 0.2518(2) 0.71502(17) 0.0329(6) Uani 1 1 d . U . . .
H21 H 0.5968 0.2205 0.6729 0.040 Uiso 1 1 calc R . . . .
C22 C 0.6169(2) 0.2579(2) 0.79475(16) 0.0264(5) Uani 1 1 d . U . . .
H22 H 0.5476 0.2296 0.8065 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5502(2) 0.53558(19) 0.86627(15) 0.0232(5) Uani 1 1 d . U . . .
H23A H 0.5812 0.4920 0.8176 0.028 Uiso 1 1 calc R . . . .
H23B H 0.5916 0.5991 0.8755 0.028 Uiso 1 1 calc R . . . .
C24 C 0.4258(2) 0.55240(18) 0.85274(14) 0.0222(5) Uani 1 1 d . U . . .
C25 C 0.3834(2) 0.62233(19) 0.81379(15) 0.0269(5) Uani 1 1 d . U . . .
H25 H 0.4334 0.6646 0.7937 0.032 Uiso 1 1 calc R . . . .
C26 C 0.2676(3) 0.6299(2) 0.80447(16) 0.0285(5) Uani 1 1 d . U . . .
H26 H 0.2373 0.6770 0.7776 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1965(2) 0.5679(2) 0.83481(15) 0.0253(5) Uani 1 1 d . U . . .
H27 H 0.1168 0.5717 0.8292 0.030 Uiso 1 1 calc R . . . .
C28 C 0.2442(2) 0.49984(18) 0.87362(14) 0.0215(5) Uani 1 1 d . U . . .
H28 H 0.1959 0.4570 0.8944 0.026 Uiso 1 1 calc R . . . .
C29 C -0.0155(2) -0.23661(18) 0.59894(14) 0.0210(5) Uani 1 1 d . U . . .
H29 H -0.0722 -0.1941 0.6256 0.025 Uiso 1 1 calc R . . . .
C30 C 0.0981(2) -0.21896(18) 0.63111(15) 0.0216(5) Uani 1 1 d . U . . .
C31 C 0.1095(2) -0.14944(18) 0.70498(15) 0.0210(5) Uani 1 1 d . U . . .
H31 H 0.0434 -0.1209 0.7310 0.025 Uiso 1 1 calc R . . . .
C32 C 0.2131(2) -0.12177(18) 0.74036(14) 0.0201(5) Uani 1 1 d . U . . .
C33 C 0.3082(2) -0.16555(18) 0.69844(14) 0.0201(5) Uani 1 1 d . U . . .
H33 H 0.3808 -0.1457 0.7209 0.024 Uiso 1 1 calc R . . . .
C34 C 0.3033(2) -0.23529(17) 0.62702(14) 0.0190(5) Uani 1 1 d . U . . .
C35 C 0.1945(2) -0.26443(17) 0.59040(14) 0.0192(5) Uani 1 1 d . U . . .
C36 C 0.2285(2) -0.04608(18) 0.82005(14) 0.0218(5) Uani 1 1 d . U . . .
C37 C 0.2982(2) -0.0906(2) 0.87944(15) 0.0264(5) Uani 1 1 d . U . . .
H37A H 0.3717 -0.1114 0.8560 0.040 Uiso 1 1 calc GR . . . .
H37B H 0.2577 -0.1476 0.8906 0.040 Uiso 1 1 calc GR . . . .
H37C H 0.3096 -0.0414 0.9297 0.040 Uiso 1 1 calc GR . . . .
C38 C 0.2902(2) 0.04555(19) 0.80485(16) 0.0278(5) Uani 1 1 d . U . . .
H38A H 0.2441 0.0759 0.7690 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.3632 0.0263 0.7798 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.3028 0.0927 0.8561 0.042 Uiso 1 1 calc GR . . . .
C39 C 0.1151(2) -0.0140(2) 0.85902(15) 0.0267(5) Uani 1 1 d . U . . .
H39A H 0.0743 -0.0715 0.8688 0.040 Uiso 1 1 calc GR . . . .
H39B H 0.0700 0.0170 0.8230 0.040 Uiso 1 1 calc GR . . . .
H39C H 0.1283 0.0332 0.9102 0.040 Uiso 1 1 calc GR . . . .
C40 C 0.4111(2) -0.28187(18) 0.58604(14) 0.0208(5) Uani 1 1 d . U . . .
C41 C 0.5188(2) -0.24070(19) 0.63340(16) 0.0245(5) Uani 1 1 d . U . . .
H41A H 0.5181 -0.2571 0.6864 0.037 Uiso 1 1 calc GR . . . .
H41B H 0.5216 -0.1691 0.6400 0.037 Uiso 1 1 calc GR . . . .
H41C H 0.5854 -0.2697 0.6039 0.037 Uiso 1 1 calc GR . . . .
C42 C 0.4204(2) -0.2599(2) 0.50162(15) 0.0248(5) Uani 1 1 d . U . . .
H42A H 0.3546 -0.2878 0.4689 0.037 Uiso 1 1 calc GR . . . .
H42B H 0.4895 -0.2894 0.4760 0.037 Uiso 1 1 calc GR . . . .
H42C H 0.4232 -0.1887 0.5063 0.037 Uiso 1 1 calc GR . . . .
C43 C 0.4078(2) -0.39340(19) 0.58124(15) 0.0243(5) Uani 1 1 d . U . . .
H43A H 0.3383 -0.4216 0.5534 0.036 Uiso 1 1 calc GR . . . .
H43B H 0.4095 -0.4055 0.6357 0.036 Uiso 1 1 calc GR . . . .
H43C H 0.4735 -0.4240 0.5516 0.036 Uiso 1 1 calc GR . . . .
C44 C -0.1688(2) -0.30896(19) 0.51748(15) 0.0223(5) Uani 1 1 d . U . . .
H44A H -0.2078 -0.2538 0.5532 0.027 Uiso 1 1 calc R . . . .
H44B H -0.2004 -0.3709 0.5277 0.027 Uiso 1 1 calc R . . . .
C45 C -0.1938(2) -0.30515(18) 0.43109(15) 0.0219(5) Uani 1 1 d . U . . .
C46 C -0.2919(2) -0.35063(19) 0.39369(16) 0.0244(5) Uani 1 1 d . U . . .
H46 H -0.3391 -0.3865 0.4219 0.029 Uiso 1 1 calc R . . . .
C47 C -0.3216(2) -0.3444(2) 0.31619(16) 0.0282(5) Uani 1 1 d . U . . .
H47 H -0.3893 -0.3751 0.2921 0.034 Uiso 1 1 calc R . . . .
C48 C -0.2526(2) -0.2933(2) 0.27346(16) 0.0290(6) Uani 1 1 d . U . . .
H48 H -0.2731 -0.2883 0.2205 0.035 Uiso 1 1 calc R . . . .
C49 C -0.1532(3) -0.2496(2) 0.30946(17) 0.0316(6) Uani 1 1 d . U . . .
H49 H -0.1045 -0.2159 0.2804 0.038 Uiso 1 1 calc R . . . .
C50 C -0.1247(2) -0.2549(2) 0.38796(16) 0.0272(5) Uani 1 1 d . U . . .
H50 H -0.0573 -0.2239 0.4122 0.033 Uiso 1 1 calc R . . . .
C51 C -0.0548(2) -0.53038(19) 0.35360(15) 0.0230(5) Uani 1 1 d . U . . .
H51A H -0.0862 -0.4847 0.3222 0.028 Uiso 1 1 calc R . . . .
H51B H -0.0966 -0.5936 0.3377 0.028 Uiso 1 1 calc R . . . .
C52 C 0.0692(2) -0.54690(18) 0.33447(14) 0.0220(5) Uani 1 1 d . U . . .
C53 C 0.1101(2) -0.61643(19) 0.26975(15) 0.0259(5) Uani 1 1 d . U . . .
H53 H 0.0594 -0.6581 0.2339 0.031 Uiso 1 1 calc R . . . .
C54 C 0.2258(2) -0.6241(2) 0.25827(15) 0.0281(5) Uani 1 1 d . U . . .
H54 H 0.2554 -0.6707 0.2142 0.034 Uiso 1 1 calc R . . . .
C55 C 0.2982(2) -0.5624(2) 0.31249(15) 0.0254(5) Uani 1 1 d . U . . .
H55 H 0.3778 -0.5663 0.3061 0.030 Uiso 1 1 calc R . . . .
C56 C 0.2515(2) -0.49555(19) 0.37569(15) 0.0230(5) Uani 1 1 d . U . . .
H56 H 0.3005 -0.4533 0.4126 0.028 Uiso 1 1 calc R . . . .
C57 C 0.3889(14) 0.0689(19) 0.5982(8) 0.059(3) Uani 0.5 1 d D U P A -1
H57A H 0.3423 0.1155 0.5771 0.089 Uiso 0.5 1 calc GR . P A -1
H57B H 0.4301 0.1038 0.6464 0.089 Uiso 0.5 1 calc GR . P A -1
H57C H 0.3404 0.0180 0.6120 0.089 Uiso 0.5 1 calc GR . P A -1
C58 C 0.4700(6) 0.0229(5) 0.5368(4) 0.0383(13) Uani 0.5 1 d D U P A -1
C59 C 0.4411(15) 0.009(2) 0.4550(6) 0.046(3) Uani 0.5 1 d D U P A -1
H59 H 0.3708 0.0317 0.4391 0.055 Uiso 0.5 1 calc R . P A -1
C60 C 0.5157(7) -0.0384(5) 0.3976(4) 0.0508(17) Uani 0.5 1 d D U P A -1
H60 H 0.4967 -0.0470 0.3422 0.061 Uiso 0.5 1 calc R . P A -1
C61 C 0.6179(15) -0.073(2) 0.4199(8) 0.066(4) Uani 0.5 1 d D U P A -1
H61 H 0.6661 -0.1096 0.3801 0.079 Uiso 0.5 1 calc R . P A -1
C62 C 0.6486(7) -0.0557(6) 0.4988(5) 0.0562(18) Uani 0.5 1 d D U P A -1
H62 H 0.7201 -0.0767 0.5142 0.067 Uiso 0.5 1 calc R . P A -1
C63 C 0.5754(15) -0.007(2) 0.5570(8) 0.048(3) Uani 0.5 1 d D U P A -1
H63 H 0.5983 0.0062 0.6119 0.057 Uiso 0.5 1 calc R . P A -1
C64 C 0.0827(14) -0.0526(13) 0.4010(9) 0.087(5) Uani 0.5 1 d D U P B -1
H64A H 0.0311 -0.0855 0.3579 0.131 Uiso 0.5 1 calc GR . P B -1
H64B H 0.1369 -0.1003 0.4132 0.131 Uiso 0.5 1 calc GR . P B -1
H64C H 0.1236 0.0003 0.3837 0.131 Uiso 0.5 1 calc GR . P B -1
C65 C 0.0166(7) -0.0106(5) 0.4744(5) 0.0519(17) Uani 0.5 1 d D U P B -1
C66 C -0.0875(9) 0.0335(9) 0.4686(6) 0.056(2) Uani 0.5 1 d D U P B -1
H66 H -0.1178 0.0342 0.4169 0.067 Uiso 0.5 1 calc R . P B -1
C67 C -0.1481(7) 0.0762(6) 0.5361(5) 0.0537(17) Uani 0.5 1 d D U P B -1
H67 H -0.2177 0.1077 0.5307 0.064 Uiso 0.5 1 calc R . P B -1
C68 C -0.1066(10) 0.0727(11) 0.6112(6) 0.051(2) Uani 0.5 1 d D U P B -1
H68 H -0.1481 0.1010 0.6579 0.061 Uiso 0.5 1 calc R . P B -1
C69 C -0.0045(7) 0.0281(5) 0.6185(5) 0.0492(16) Uani 0.5 1 d D U P B -1
H69 H 0.0240 0.0254 0.6703 0.059 Uiso 0.5 1 calc R . P B -1
C70 C 0.0566(9) -0.0130(8) 0.5506(5) 0.0481(19) Uani 0.5 1 d D U P B -1
H70 H 0.1269 -0.0433 0.5565 0.058 Uiso 0.5 1 calc R . 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 O1 1.9255(17) . ?
Cu1 O2 2.2257(17) 2_667 ?
Cu1 O2 1.9308(17) . ?
Cu1 N1 1.989(2) . ?
Cu1 N2 2.032(2) . ?
Cu2 O3 1.9214(17) . ?
Cu2 O4 2.2270(18) 2_546 ?
Cu2 O4 1.9278(17) . ?
Cu2 N3 1.986(2) . ?
Cu2 N4 2.037(2) . ?
O1 C7 1.305(3) . ?
O2 Cu1 2.2257(17) 2_667 ?
O2 C23 1.396(3) . ?
O3 C35 1.309(3) . ?
O4 Cu2 2.2269(18) 2_546 ?
O4 C51 1.390(3) . ?
N1 C1 1.283(3) . ?
N1 C16 1.461(3) . ?
N2 C24 1.342(3) . ?
N2 C28 1.344(3) . ?
N3 C29 1.280(3) . ?
N3 C44 1.466(3) . ?
N4 C52 1.341(3) . ?
N4 C56 1.345(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.444(3) . ?
C2 C3 1.407(3) . ?
C2 C7 1.425(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(3) . ?
C4 C5 1.415(3) . ?
C4 C8 1.529(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.438(3) . ?
C6 C12 1.537(3) . ?
C8 C9 1.536(3) . ?
C8 C10 1.544(3) . ?
C8 C11 1.538(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.537(3) . ?
C12 C14 1.543(3) . ?
C12 C15 1.536(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(3) . ?
C17 C18 1.395(4) . ?
C17 C22 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(4) . ?
C24 C25 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.445(3) . ?
C30 C31 1.414(3) . ?
C30 C35 1.420(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(4) . ?
C32 C33 1.409(3) . ?
C32 C36 1.534(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 C35 1.441(3) . ?
C34 C40 1.538(3) . ?
C36 C37 1.536(3) . ?
C36 C38 1.540(4) . ?
C36 C39 1.529(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.539(3) . ?
C40 C42 1.541(3) . ?
C40 C43 1.540(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.511(3) . ?
C45 C46 1.397(4) . ?
C45 C50 1.390(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(4) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.515(4) . ?
C52 C53 1.393(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(4) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.471(12) . ?
C58 C59 1.404(11) . ?
C58 C63 1.381(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.358(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(11) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C65 1.492(13) . ?
C65 C66 1.393(10) . ?
C65 C70 1.386(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(10) . ?
C70 H70 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 175.65(7) . . ?
O1 Cu1 O2 95.62(7) . 2_667 ?
O1 Cu1 N1 91.59(8) . . ?
O1 Cu1 N2 93.35(8) . . ?
O2 Cu1 O2 83.68(7) . 2_667 ?
O2 Cu1 N1 92.75(8) . . ?
O2 Cu1 N2 82.53(8) . . ?
N1 Cu1 O2 103.49(7) . 2_667 ?
N1 Cu1 N2 156.43(8) . . ?
N2 Cu1 O2 98.94(7) . 2_667 ?
O3 Cu2 O4 175.29(7) . . ?
O3 Cu2 O4 95.33(7) . 2_546 ?
O3 Cu2 N3 92.12(8) . . ?
O3 Cu2 N4 93.07(8) . . ?
O4 Cu2 O4 84.04(7) . 2_546 ?
O4 Cu2 N3 92.57(8) . . ?
O4 Cu2 N4 82.42(8) . . ?
N3 Cu2 O4 103.32(8) . 2_546 ?
N3 Cu2 N4 157.10(9) . . ?
N4 Cu2 O4 98.39(7) . 2_546 ?
C7 O1 Cu1 126.75(15) . . ?
Cu1 O2 Cu1 96.32(7) . 2_667 ?
C23 O2 Cu1 112.12(15) . . ?
C23 O2 Cu1 117.34(14) . 2_667 ?
C35 O3 Cu2 126.13(16) . . ?
Cu2 O4 Cu2 95.97(7) . 2_546 ?
C51 O4 Cu2 117.75(15) . 2_546 ?
C51 O4 Cu2 112.05(15) . . ?
C1 N1 Cu1 122.99(17) . . ?
C1 N1 C16 117.9(2) . . ?
C16 N1 Cu1 118.76(15) . . ?
C24 N2 Cu1 112.38(17) . . ?
C24 N2 C28 119.5(2) . . ?
C28 N2 Cu1 127.91(17) . . ?
C29 N3 Cu2 122.34(17) . . ?
C29 N3 C44 117.8(2) . . ?
C44 N3 Cu2 119.51(16) . . ?
C52 N4 Cu2 111.95(17) . . ?
C52 N4 C56 119.5(2) . . ?
C56 N4 Cu2 128.29(17) . . ?
N1 C1 H1 116.4 . . ?
N1 C1 C2 127.2(2) . . ?
C2 C1 H1 116.4 . . ?
C3 C2 C1 116.4(2) . . ?
C3 C2 C7 121.0(2) . . ?
C7 C2 C1 122.6(2) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(2) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 115.8(2) . . ?
C3 C4 C8 124.1(2) . . ?
C5 C4 C8 120.1(2) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 C4 124.6(2) . . ?
C6 C5 H5 117.7 . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 C12 121.6(2) . . ?
C7 C6 C12 119.6(2) . . ?
O1 C7 C2 122.5(2) . . ?
O1 C7 C6 120.5(2) . . ?
C2 C7 C6 117.0(2) . . ?
C4 C8 C9 109.6(2) . . ?
C4 C8 C10 109.6(2) . . ?
C4 C8 C11 112.0(2) . . ?
C9 C8 C10 109.2(2) . . ?
C9 C8 C11 108.0(2) . . ?
C11 C8 C10 108.4(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C14 108.91(19) . . ?
C13 C12 C6 112.1(2) . . ?
C13 C12 C14 107.4(2) . . ?
C15 C12 C6 110.5(2) . . ?
C15 C12 C13 107.3(2) . . ?
C15 C12 C14 110.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
N1 C16 C17 113.7(2) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C18 C17 C16 117.9(2) . . ?
C22 C17 C16 123.4(2) . . ?
C22 C17 C18 118.6(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.7(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O2 C23 H23A 109.4 . . ?
O2 C23 H23B 109.4 . . ?
O2 C23 C24 111.1(2) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
N2 C24 C23 113.8(2) . . ?
N2 C24 C25 121.3(2) . . ?
C25 C24 C23 124.9(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(3) . . ?
C28 C27 H27 120.7 . . ?
N2 C28 C27 122.0(2) . . ?
N2 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
N3 C29 H29 116.4 . . ?
N3 C29 C30 127.1(2) . . ?
C30 C29 H29 116.4 . . ?
C31 C30 C29 116.0(2) . . ?
C31 C30 C35 121.0(2) . . ?
C35 C30 C29 123.0(2) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(2) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 116.3(2) . . ?
C31 C32 C36 123.5(2) . . ?
C33 C32 C36 120.1(2) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 C32 124.6(2) . . ?
C34 C33 H33 117.7 . . ?
C33 C34 C35 118.8(2) . . ?
C33 C34 C40 121.5(2) . . ?
C35 C34 C40 119.6(2) . . ?
O3 C35 C30 122.4(2) . . ?
O3 C35 C34 120.5(2) . . ?
C30 C35 C34 117.1(2) . . ?
C32 C36 C37 109.8(2) . . ?
C32 C36 C38 109.5(2) . . ?
C37 C36 C38 109.4(2) . . ?
C39 C36 C32 111.8(2) . . ?
C39 C36 C37 107.9(2) . . ?
C39 C36 C38 108.3(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 C41 112.10(19) . . ?
C34 C40 C42 109.9(2) . . ?
C34 C40 C43 109.3(2) . . ?
C41 C40 C42 107.2(2) . . ?
C41 C40 C43 107.3(2) . . ?
C43 C40 C42 111.0(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 108.8 . . ?
N3 C44 H44B 108.8 . . ?
N3 C44 C45 113.9(2) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C46 C45 C44 119.1(2) . . ?
C50 C45 C44 122.5(2) . . ?
C50 C45 C46 118.4(2) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(3) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 119.1(2) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.7(2) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
O4 C51 H51A 109.5 . . ?
O4 C51 H51B 109.5 . . ?
O4 C51 C52 110.84(19) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
N4 C52 C51 113.9(2) . . ?
N4 C52 C53 121.5(2) . . ?
C53 C52 C51 124.6(2) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.2(2) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 118.9(2) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.7(2) . . ?
C56 C55 H55 120.7 . . ?
N4 C56 C55 122.2(2) . . ?
N4 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C59 C58 C57 119.8(8) . . ?
C63 C58 C57 122.0(8) . . ?
C63 C58 C59 118.2(8) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 C58 119.5(9) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C61 120.9(9) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(11) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.9(10) . . ?
C63 C62 H62 120.1 . . ?
C58 C63 C62 121.5(10) . . ?
C58 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
C66 C65 C64 121.0(9) . . ?
C70 C65 C64 121.5(9) . . ?
C70 C65 C66 117.6(7) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 C65 121.8(8) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.5(8) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.8(8) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.3(8) . . ?
C70 C69 H69 119.8 . . ?
C65 C70 C69 121.0(8) . . ?
C65 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8781(19)
2 0.1219(19)

_vrf_PLAT250_comp_8b             
;
RESPONSE:
No directional distortion of thermal ellipsoids oberserved. Probably caused by
 the
disordered toluene present, which crystallizes with parallel orientations. 
;
_vrf_RINTA01_comp_8b             
;
RESPONSE:
Non-merohedral twinning, 0.88:0.12, Rint was 0.059 for the major component 
and 0.12
for the hklf4 file generated from both components.
;
####################################################################### 
# 
# 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_comp_16b
_database_code_depnum_ccdc_archive 'CCDC 1845030'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H22 Cu2 N2 O6'
_chemical_formula_sum            'C26 H22 Cu2 N2 O6'
_chemical_formula_weight         585.53
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   14.8060(2)
_cell_length_b                   6.79250(10)
_cell_length_c                   17.3010(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.5270(10)
_cell_angle_gamma                90
_cell_volume                     1607.20(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8022
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1017 before and 0.0384 after correction. The Ratio of minimum to maximum transmission is 0.8756. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21072
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.111
_diffrn_reflns_theta_min         7.084
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2886
_reflns_number_total             3146
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.098
_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)+(0.0535P)²+0.7039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.60054(2) 0.06214(4) 0.50880(2) 0.02173(11) Uani 1 1 d . . . . .
O1 O 0.60663(10) 0.3853(2) 0.53813(8) 0.0301(3) Uani 1 1 d . . . . .
O2 O 0.66643(9) 0.11803(18) 0.43584(8) 0.0261(3) Uani 1 1 d . . . . .
O3 O 0.53091(9) -0.0292(2) 0.57590(8) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.71574(11) -0.0255(2) 0.60822(9) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.61214(14) 0.5046(3) 0.48685(12) 0.0285(4) Uani 1 1 d . . . . .
H1 H 0.6016 0.6356 0.4966 0.034 Uiso 1 1 calc R . . . .
C2 C 0.63304(12) 0.4669(3) 0.41301(11) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.63090(13) 0.6314(3) 0.36231(13) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.6177 0.7553 0.3783 0.037 Uiso 1 1 calc R . . . .
C4 C 0.64782(15) 0.6126(3) 0.29032(13) 0.0358(4) Uani 1 1 d . . . . .
H4 H 0.6464 0.7223 0.2578 0.043 Uiso 1 1 calc R . . . .
C5 C 0.66732(15) 0.4248(3) 0.26636(13) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.6773 0.4101 0.2168 0.042 Uiso 1 1 calc R . . . .
C6 C 0.67179(13) 0.2629(3) 0.31511(12) 0.0307(4) Uani 1 1 d . . . . .
H6 H 0.6852 0.1406 0.2978 0.037 Uiso 1 1 calc R . . . .
C7 C 0.65662(12) 0.2758(3) 0.39110(11) 0.0243(3) Uani 1 1 d . . . . .
C8 C 0.58520(13) -0.1296(3) 0.64957(11) 0.0284(4) Uani 1 1 d . . . . .
H8A H 0.5691 -0.2686 0.6429 0.034 Uiso 1 1 calc R . . . .
H8B H 0.5690 -0.0796 0.6952 0.034 Uiso 1 1 calc R . . . .
C9 C 0.69337(13) -0.1025(3) 0.67004(11) 0.0252(3) Uani 1 1 d . . . . .
C10 C 0.76497(14) -0.1509(3) 0.74687(11) 0.0288(4) Uani 1 1 d . . . . .
H10 H 0.7479 -0.2002 0.7896 0.035 Uiso 1 1 calc R . . . .
C11 C 0.86205(14) -0.1248(3) 0.75908(12) 0.0325(4) Uani 1 1 d . . . . .
H11 H 0.9112 -0.1596 0.8097 0.039 Uiso 1 1 calc R . . . .
C12 C 0.88540(15) -0.0465(3) 0.69541(14) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.9504 -0.0273 0.7027 0.042 Uiso 1 1 calc R . . . .
C13 C 0.81055(14) 0.0030(3) 0.62043(12) 0.0316(4) Uani 1 1 d . . . . .
H13 H 0.8259 0.0570 0.5776 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.9959(5) 3_656 ?
Cu1 O1 2.2472(13) . ?
Cu1 O2 1.9058(12) . ?
Cu1 O3 1.9269(13) . ?
Cu1 O3 1.9493(13) 3_656 ?
Cu1 N1 1.9935(15) . ?
O1 C1 1.227(3) . ?
O2 C7 1.297(2) . ?
O3 Cu1 1.9493(12) 3_656 ?
O3 C8 1.396(2) . ?
N1 C9 1.341(2) . ?
N1 C13 1.351(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.448(3) . ?
C2 C3 1.413(3) . ?
C2 C7 1.432(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(2) . ?
C9 C10 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 104.51(4) . 3_656 ?
O2 Cu1 Cu1 136.87(4) . 3_656 ?
O2 Cu1 O1 88.20(5) . . ?
O2 Cu1 O3 172.28(6) . . ?
O2 Cu1 O3 98.16(5) . 3_656 ?
O2 Cu1 N1 98.34(6) . . ?
O3 Cu1 Cu1 39.12(4) 3_656 3_656 ?
O3 Cu1 Cu1 39.66(4) . 3_656 ?
O3 Cu1 O1 102.94(5) 3_656 . ?
O3 Cu1 O1 99.38(5) . . ?
O3 Cu1 O3 78.78(6) . 3_656 ?
O3 Cu1 N1 82.09(6) . . ?
O3 Cu1 N1 153.15(6) 3_656 . ?
N1 Cu1 Cu1 119.47(5) . 3_656 ?
N1 Cu1 O1 98.61(6) . . ?
C1 O1 Cu1 119.33(12) . . ?
C7 O2 Cu1 126.23(11) . . ?
Cu1 O3 Cu1 101.22(6) . 3_656 ?
C8 O3 Cu1 133.62(11) . 3_656 ?
C8 O3 Cu1 116.96(11) . . ?
C9 N1 Cu1 114.43(12) . . ?
C9 N1 C13 119.37(16) . . ?
C13 N1 Cu1 125.89(13) . . ?
O1 C1 H1 116.0 . . ?
O1 C1 C2 128.09(17) . . ?
C2 C1 H1 116.0 . . ?
C3 C2 C1 116.50(16) . . ?
C3 C2 C7 120.11(17) . . ?
C7 C2 C1 123.38(16) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.55(19) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.93(18) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.89(19) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.17(18) . . ?
C7 C6 H6 118.9 . . ?
O2 C7 C2 125.00(16) . . ?
O2 C7 C6 118.72(16) . . ?
C6 C7 C2 116.28(16) . . ?
O3 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
O3 C8 C9 109.98(15) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N1 C9 C8 115.05(15) . . ?
N1 C9 C10 121.72(17) . . ?
C10 C9 C8 123.23(17) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.02(18) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.40(17) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.02(19) . . ?
C13 C12 H12 120.5 . . ?
N1 C13 C12 121.44(19) . . ?
N1 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 -12.2(3) . . . . ?
Cu1 O2 C7 C2 30.0(2) . . . . ?
Cu1 O2 C7 C6 -151.26(13) . . . . ?
Cu1 O3 C8 C9 154.99(12) 3_656 . . . ?
Cu1 O3 C8 C9 13.14(19) . . . . ?
Cu1 N1 C9 C8 6.4(2) . . . . ?
Cu1 N1 C9 C10 -172.94(14) . . . . ?
Cu1 N1 C13 C12 173.58(15) . . . . ?
O1 C1 C2 C3 177.37(18) . . . . ?
O1 C1 C2 C7 -3.7(3) . . . . ?
O3 C8 C9 N1 -12.5(2) . . . . ?
O3 C8 C9 C10 166.88(16) . . . . ?
N1 C9 C10 C11 -2.1(3) . . . . ?
C1 C2 C3 C4 -178.85(17) . . . . ?
C1 C2 C7 O2 -3.3(3) . . . . ?
C1 C2 C7 C6 177.87(16) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C2 C7 O2 175.56(16) . . . . ?
C3 C2 C7 C6 -3.2(2) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 O2 -176.86(17) . . . . ?
C5 C6 C7 C2 2.0(3) . . . . ?
C7 C2 C3 C4 2.2(3) . . . . ?
C8 C9 C10 C11 178.60(17) . . . . ?
C9 N1 C13 C12 0.3(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 N1 -0.7(3) . . . . ?
C13 N1 C9 C8 -179.55(17) . . . . ?
C13 N1 C9 C10 1.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.563 0.500 280.6 71.0 ?
2 0.500 -0.653 0.000 280.6 71.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT094_comp_16b            
;
RESPONSE:
Highest electron density is 0.64 e/Ang^3, less than 1 Ang from Cu and likely
related to a Fourier truncation error.
;
####################################################################### 
# 
# 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_comp_7c
_database_code_depnum_ccdc_archive 'CCDC 1845048'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H14 Cu0.5 N O)'
_chemical_formula_sum            'C30 H28 Cu N2 O2'
_chemical_formula_weight         512.08
_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 0.0150 0.0070 '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'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.3106(5)
_cell_length_b                   12.1062(5)
_cell_length_c                   14.6604(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.816(2)
_cell_angle_gamma                90
_cell_volume                     2521.92(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.60
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    4.824
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0891 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.8070. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.758
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4658
_reflns_number_total             5818
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.054
_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)+(0.0682P)²+1.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1305
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.2500 0.17112(4) 0.2500 0.01987(13) Uani 1 2 d S T P . .
O1 O 0.21943(11) 0.18698(15) 0.37007(11) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.38657(13) 0.15076(16) 0.29321(13) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.41943(16) 0.1366(2) 0.37862(17) 0.0233(5) Uani 1 1 d . . . . .
H1 H 0.4842 0.1277 0.3915 0.028 Uiso 1 1 calc R . . . .
C2 C 0.36587(17) 0.13324(19) 0.45512(16) 0.0227(5) Uani 1 1 d . . . . .
C3 C 0.4120(2) 0.1012(2) 0.54199(18) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.4767 0.0893 0.5485 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3640(2) 0.0872(2) 0.61673(17) 0.0352(6) Uani 1 1 d . . . . .
H4 H 0.3953 0.0644 0.6728 0.042 Uiso 1 1 calc R . . . .
C5 C 0.2672(2) 0.1076(2) 0.60734(18) 0.0337(6) Uani 1 1 d . . . . .
H5 H 0.2340 0.0981 0.6576 0.040 Uiso 1 1 calc R . . . .
C6 C 0.22064(19) 0.1416(2) 0.52485(17) 0.0312(6) Uani 1 1 d . . . . .
H6 H 0.1564 0.1560 0.5206 0.037 Uiso 1 1 calc R . . . .
C7 C 0.26763(16) 0.15503(19) 0.44643(15) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.45319(16) 0.1431(2) 0.22693(16) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.46733(17) 0.0407(2) 0.18715(16) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.53055(19) 0.0352(3) 0.12218(18) 0.0378(7) Uani 1 1 d . . . . .
H10 H 0.5421 -0.0326 0.0958 0.045 Uiso 1 1 calc R . . . .
C11 C 0.5760(2) 0.1269(3) 0.0962(2) 0.0464(8) Uani 1 1 d . . . . .
H11 H 0.6177 0.1213 0.0523 0.056 Uiso 1 1 calc R . . . .
C12 C 0.5601(2) 0.2289(3) 0.1355(2) 0.0436(7) Uani 1 1 d . . . . .
H12 H 0.5917 0.2910 0.1180 0.052 Uiso 1 1 calc R . . . .
C13 C 0.49713(17) 0.2389(2) 0.20081(18) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.4154(2) -0.0599(2) 0.2118(2) 0.0395(7) Uani 1 1 d . . . . .
H14A H 0.4389 -0.0831 0.2729 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.4242 -0.1182 0.1692 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.3495 -0.0433 0.2092 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.4749(2) 0.3492(3) 0.2390(3) 0.0490(8) Uani 1 1 d . . . . .
H15A H 0.4099 0.3665 0.2208 0.074 Uiso 1 1 calc GR . . . .
H15B H 0.5139 0.4046 0.2159 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.4866 0.3472 0.3048 0.074 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.2500 0.61769(4) 0.2500 0.02531(14) Uani 1 2 d S T P . .
O2 O 0.33178(13) 0.60096(16) 0.16004(12) 0.0363(5) Uani 1 1 d . . . . .
N2 N 0.35556(15) 0.63713(17) 0.35045(14) 0.0249(4) Uani 1 1 d . . . . .
C16 C 0.44284(18) 0.6507(2) 0.33523(17) 0.0266(5) Uani 1 1 d . . . . .
H16 H 0.4862 0.6648 0.3863 0.032 Uiso 1 1 calc R . . . .
C17 C 0.47884(18) 0.6462(2) 0.24883(17) 0.0268(5) Uani 1 1 d . . . . .
C18 C 0.5758(2) 0.6661(2) 0.2474(2) 0.0355(6) Uani 1 1 d . . . . .
H18 H 0.6128 0.6843 0.3019 0.043 Uiso 1 1 calc R . . . .
C19 C 0.6168(2) 0.6593(3) 0.1681(2) 0.0472(8) Uani 1 1 d . . . . .
H19 H 0.6808 0.6726 0.1685 0.057 Uiso 1 1 calc R . . . .
C20 C 0.5613(3) 0.6320(3) 0.0863(2) 0.0507(8) Uani 1 1 d . . . . .
H20 H 0.5888 0.6266 0.0321 0.061 Uiso 1 1 calc R . . . .
C21 C 0.4664(2) 0.6129(3) 0.0849(2) 0.0429(7) Uani 1 1 d . . . . .
H21 H 0.4309 0.5951 0.0296 0.051 Uiso 1 1 calc R . . . .
C22 C 0.42166(19) 0.6198(2) 0.16548(19) 0.0309(6) Uani 1 1 d . . . . .
C23 C 0.33812(18) 0.6425(2) 0.44555(17) 0.0279(5) Uani 1 1 d . . . . .
C24 C 0.3399(2) 0.5454(2) 0.49625(18) 0.0400(7) Uani 1 1 d . . . . .
C25 C 0.3241(3) 0.5542(3) 0.5885(2) 0.0557(9) Uani 1 1 d . . . . .
H25 H 0.3244 0.4905 0.6241 0.067 Uiso 1 1 calc R . . . .
C26 C 0.3082(3) 0.6542(4) 0.6275(2) 0.0571(9) Uani 1 1 d . . . . .
H26 H 0.2991 0.6579 0.6892 0.068 Uiso 1 1 calc R . . . .
C27 C 0.3055(2) 0.7485(3) 0.5761(2) 0.0458(8) Uani 1 1 d . . . . .
H27 H 0.2950 0.8161 0.6032 0.055 Uiso 1 1 calc R . . . .
C28 C 0.31842(18) 0.7445(2) 0.48313(18) 0.0326(6) Uani 1 1 d . . . . .
C29 C 0.3572(3) 0.4358(3) 0.4540(2) 0.0626(10) Uani 1 1 d . . . . .
H29A H 0.3131 0.4252 0.4001 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.3497 0.3780 0.4974 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.4201 0.4338 0.4373 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.3089(2) 0.8455(2) 0.4254(2) 0.0477(8) Uani 1 1 d . . . . .
H30A H 0.3693 0.8658 0.4084 0.072 Uiso 1 1 calc GR . . . .
H30B H 0.2849 0.9047 0.4594 0.072 Uiso 1 1 calc GR . . . .
H30C H 0.2662 0.8314 0.3710 0.072 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 O1 1.8734(16) . ?
Cu1 O1 1.8734(16) 2 ?
Cu1 N1 1.9970(18) . ?
Cu1 N1 1.9971(18) 2 ?
O1 C7 1.302(3) . ?
N1 C1 1.296(3) . ?
N1 C8 1.443(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.432(3) . ?
C2 C3 1.417(3) . ?
C2 C7 1.421(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.409(3) . ?
C8 C9 1.395(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.391(3) . ?
C9 C14 1.493(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) . ?
C13 C15 1.497(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Cu2 O2 1.8751(18) 2 ?
Cu2 O2 1.8751(18) . ?
Cu2 N2 1.994(2) . ?
Cu2 N2 1.995(2) 2 ?
O2 C22 1.299(3) . ?
N2 C16 1.305(3) . ?
N2 C23 1.447(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.424(3) . ?
C17 C18 1.411(4) . ?
C17 C22 1.424(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.412(4) . ?
C23 C24 1.389(4) . ?
C23 C28 1.395(4) . ?
C24 C25 1.401(4) . ?
C24 C29 1.498(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(4) . ?
C28 C30 1.484(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 168.24(12) . 2 ?
O1 Cu1 N1 92.49(7) . . ?
O1 Cu1 N1 88.96(7) 2 . ?
O1 Cu1 N1 88.96(7) . 2 ?
O1 Cu1 N1 92.49(7) 2 2 ?
N1 Cu1 N1 165.82(12) . 2 ?
C7 O1 Cu1 128.20(15) . . ?
C1 N1 Cu1 123.52(16) . . ?
C1 N1 C8 116.70(19) . . ?
C8 N1 Cu1 119.62(14) . . ?
N1 C1 H1 116.8 . . ?
N1 C1 C2 126.4(2) . . ?
C2 C1 H1 116.8 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 122.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
O1 C7 C2 123.3(2) . . ?
O1 C7 C6 118.7(2) . . ?
C6 C7 C2 117.9(2) . . ?
C9 C8 N1 118.6(2) . . ?
C13 C8 N1 119.1(2) . . ?
C13 C8 C9 122.1(2) . . ?
C8 C9 C14 121.5(2) . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 C14 120.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 117.7(3) . . ?
C8 C13 C15 121.1(2) . . ?
C12 C13 C15 121.1(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Cu2 O2 167.60(12) 2 . ?
O2 Cu2 N2 88.55(8) 2 . ?
O2 Cu2 N2 92.92(8) 2 2 ?
O2 Cu2 N2 92.92(8) . . ?
O2 Cu2 N2 88.54(8) . 2 ?
N2 Cu2 N2 166.45(12) . 2 ?
C22 O2 Cu2 129.32(17) . . ?
C16 N2 Cu2 123.02(17) . . ?
C16 N2 C23 115.9(2) . . ?
C23 N2 Cu2 120.98(16) . . ?
N2 C16 H16 116.5 . . ?
N2 C16 C17 127.0(2) . . ?
C17 C16 H16 116.5 . . ?
C16 C17 C22 122.7(2) . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 C22 119.5(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
O2 C22 C17 123.8(2) . . ?
O2 C22 C21 118.9(3) . . ?
C21 C22 C17 117.4(3) . . ?
C24 C23 N2 118.9(2) . . ?
C24 C23 C28 122.0(2) . . ?
C28 C23 N2 119.1(2) . . ?
C23 C24 C25 117.3(3) . . ?
C23 C24 C29 121.4(2) . . ?
C25 C24 C29 121.3(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 118.2(3) . . ?
C23 C28 C30 120.9(2) . . ?
C27 C28 C30 120.9(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 C2 20.8(3) . . . . ?
Cu1 O1 C7 C6 -159.43(18) . . . . ?
Cu1 N1 C1 C2 -0.1(3) . . . . ?
Cu1 N1 C8 C9 -84.4(2) . . . . ?
Cu1 N1 C8 C13 92.0(2) . . . . ?
O1 Cu1 O1 C7 -117.5(2) 2 . . . ?
N1 Cu1 O1 C7 -20.6(2) . . . . ?
N1 Cu1 O1 C7 145.3(2) 2 . . . ?
N1 C1 C2 C3 171.0(2) . . . . ?
N1 C1 C2 C7 -5.6(4) . . . . ?
N1 C8 C9 C10 178.9(2) . . . . ?
N1 C8 C9 C14 -0.1(3) . . . . ?
N1 C8 C13 C12 -179.0(2) . . . . ?
N1 C8 C13 C15 -1.2(4) . . . . ?
C1 N1 C8 C9 91.2(3) . . . . ?
C1 N1 C8 C13 -92.4(3) . . . . ?
C1 C2 C3 C4 -174.5(2) . . . . ?
C1 C2 C7 O1 -4.8(4) . . . . ?
C1 C2 C7 C6 175.5(2) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C2 C7 O1 178.6(2) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 O1 179.7(2) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C7 C2 C3 C4 2.2(4) . . . . ?
C8 N1 C1 C2 -175.6(2) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C8 C13 C12 -2.8(4) . . . . ?
C9 C8 C13 C15 175.0(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C8 1.7(4) . . . . ?
C11 C12 C13 C15 -176.1(3) . . . . ?
C13 C8 C9 C10 2.7(4) . . . . ?
C13 C8 C9 C14 -176.3(2) . . . . ?
C14 C9 C10 C11 177.5(3) . . . . ?
Cu2 O2 C22 C17 7.8(4) . . . . ?
Cu2 O2 C22 C21 -172.86(19) . . . . ?
Cu2 N2 C16 C17 -4.8(4) . . . . ?
Cu2 N2 C23 C24 90.8(3) . . . . ?
Cu2 N2 C23 C28 -88.1(3) . . . . ?
O2 Cu2 O2 C22 -108.5(2) 2 . . . ?
N2 Cu2 O2 C22 154.5(2) 2 . . . ?
N2 Cu2 O2 C22 -12.0(2) . . . . ?
N2 C16 C17 C18 178.5(2) . . . . ?
N2 C16 C17 C22 -3.3(4) . . . . ?
N2 C23 C24 C25 179.1(3) . . . . ?
N2 C23 C24 C29 -1.4(4) . . . . ?
N2 C23 C28 C27 -177.5(2) . . . . ?
N2 C23 C28 C30 4.1(4) . . . . ?
C16 N2 C23 C24 -92.1(3) . . . . ?
C16 N2 C23 C28 89.0(3) . . . . ?
C16 C17 C18 C19 177.5(3) . . . . ?
C16 C17 C22 O2 2.2(4) . . . . ?
C16 C17 C22 C21 -177.1(2) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C18 C17 C22 O2 -179.6(2) . . . . ?
C18 C17 C22 C21 1.1(4) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 O2 -180.0(3) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C23 N2 C16 C17 178.2(2) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C23 C28 C27 3.7(4) . . . . ?
C24 C23 C28 C30 -174.7(3) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C26 C27 C28 C23 -2.8(4) . . . . ?
C26 C27 C28 C30 175.6(3) . . . . ?
C28 C23 C24 C25 -2.1(4) . . . . ?
C28 C23 C24 C29 177.4(3) . . . . ?
C29 C24 C25 C26 -180.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT094_comp_7c             
;
RESPONSE:
Residual electron density of 1.08 e-/Ang^3 was located at the 
exact position of
an inversion center. The density is to close to the vdW-surface of the 
molecule to represent solvent, but too far to be explained by disorder
and results most likely from an accumulation of Fourier truncation 
errors at the inversion center.
;
####################################################################### 
# 
# 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_par124_0m
_database_code_depnum_ccdc_archive 'CCDC 1845049'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Cu2 N4 O4, 2(C6 H7 N O)'
_chemical_formula_sum            'C36 H38 Cu2 N6 O6'
_chemical_formula_weight         777.80
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9633(2)
_cell_length_b                   9.3657(2)
_cell_length_c                   15.1921(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7240(10)
_cell_angle_gamma                90
_cell_volume                     1682.50(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.99
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0932 before and 0.0385 after correction. The Ratio of minimum to maximum transmission is 0.8467. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7536
_exptl_transmission_factor_min   0.6381
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44702
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_min         5.893
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3112
_reflns_number_total             3223
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.057
_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)+(0.0461P)²+1.2511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3A(0.043) H1A(0.026) H1B(0.026) H3(0.03) H4(0.033) H5(0.033)
 H6(0.027) H7A(0.025) H7B(0.025) H9(0.03) H10(0.033) H11(0.031) H12(0.027)
 H13A(0.031) H13B(0.031) H15(0.029) H16(0.036) H17(0.041) H18(0.039)
 Fixed X: H3A(0.1994) H1A(0.3462) H1B(0.3403) H3(0.5266) H4(0.723) H5(0.8076)
 H6(0.6942) H7A(0.5383) H7B(0.5378) H9(0.3598) H10(0.1631) H11(0.0704)
 H12(0.1766) H13A(0.2694) H13B(0.2004) H15(0.0244) H16(-0.0769) H17(-0.0331)
 H18(0.1036)
 Fixed Y: H3A(0.7088) H1A(0.7637) H1B(0.8567) H3(0.9703) H4(0.9545) H5(0.7437)
 H6(0.5624) H7A(0.2021) H7B(0.1919) H9(0.023) H10(0.0264) H11(0.2433)
 H12(0.4469) H13A(0.6925) H13B(0.8308) H15(0.5412) H16(0.4125) H17(0.4464)
 H18(0.6091)
 Fixed Z: H3A(0.5433) H1A(0.7243) H1B(0.638) H3(0.7316) H4(0.7527) H5(0.7134)
 H6(0.647) H7A(0.6147) H7B(0.5116) H9(0.5193) H10(0.5008) H11(0.514)
 H12(0.5464) H13A(0.4314) H13B(0.4011) H15(0.4252) H16(0.3079) H17(0.1647)
 H18(0.1436)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.43478(2) 0.52252(2) 0.58135(2) 0.01749(10) Uani 1 1 d . . . . .
O1 O 0.32485(9) 0.65320(13) 0.61493(8) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.54589(9) 0.38585(12) 0.55699(8) 0.0198(2) Uani 1 1 d . . . . .
O3 O 0.15028(10) 0.73502(15) 0.50290(9) 0.0290(3) Uani 1 1 d . . . . .
H3A H 0.1994 0.7088 0.5433 0.043 Uiso 1 1 calc GR . . . .
N1 N 0.54695(11) 0.65558(14) 0.65134(9) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.32718(11) 0.35896(15) 0.55138(9) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.14566(12) 0.67074(17) 0.26743(10) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.37010(14) 0.76892(18) 0.66621(12) 0.0220(3) Uani 1 1 d . . . . .
H1A H 0.3462 0.7637 0.7243 0.026 Uiso 1 1 calc R . . . .
H1B H 0.3403 0.8567 0.6380 0.026 Uiso 1 1 calc R . . . .
C2 C 0.49772(14) 0.77330(18) 0.67799(11) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.56182(15) 0.88797(19) 0.71535(11) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.5266 0.9703 0.7316 0.030 Uiso 1 1 calc R . . . .
C4 C 0.67886(15) 0.8785(2) 0.72812(12) 0.0277(4) Uani 1 1 d . . . . .
H4 H 0.7230 0.9545 0.7527 0.033 Uiso 1 1 calc R . . . .
C5 C 0.72932(15) 0.7538(2) 0.70365(12) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.8076 0.7437 0.7134 0.033 Uiso 1 1 calc R . . . .
C6 C 0.66084(14) 0.64518(19) 0.66463(11) 0.0228(3) Uani 1 1 d . . . . .
H6 H 0.6942 0.5624 0.6470 0.027 Uiso 1 1 calc R . . . .
C7 C 0.50862(14) 0.24520(17) 0.55790(12) 0.0211(3) Uani 1 1 d . . . . .
H7A H 0.5383 0.2021 0.6147 0.025 Uiso 1 1 calc R . . . .
H7B H 0.5378 0.1919 0.5116 0.025 Uiso 1 1 calc R . . . .
C8 C 0.38064(14) 0.23488(18) 0.54335(11) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.32131(15) 0.10818(19) 0.52445(12) 0.0250(4) Uani 1 1 d . . . . .
H9 H 0.3598 0.0230 0.5193 0.030 Uiso 1 1 calc R . . . .
C10 C 0.20419(16) 0.11014(19) 0.51341(12) 0.0272(4) Uani 1 1 d . . . . .
H10 H 0.1631 0.0264 0.5008 0.033 Uiso 1 1 calc R . . . .
C11 C 0.14891(15) 0.23908(19) 0.52140(12) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.0704 0.2433 0.5140 0.031 Uiso 1 1 calc R . . . .
C12 C 0.21321(14) 0.36063(18) 0.54063(11) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.1766 0.4469 0.5464 0.027 Uiso 1 1 calc R . . . .
C13 C 0.19406(14) 0.73338(19) 0.42143(12) 0.0260(4) Uani 1 1 d . . . . .
H13A H 0.2694 0.6925 0.4314 0.031 Uiso 1 1 calc R . . . .
H13B H 0.2004 0.8308 0.4011 0.031 Uiso 1 1 calc R . . . .
C14 C 0.12152(13) 0.64899(18) 0.34957(12) 0.0211(3) Uani 1 1 d . . . . .
C15 C 0.03917(14) 0.55348(19) 0.36732(12) 0.0241(4) Uani 1 1 d . . . . .
H15 H 0.0244 0.5412 0.4252 0.029 Uiso 1 1 calc R . . . .
C16 C -0.02086(16) 0.47652(19) 0.29777(14) 0.0299(4) Uani 1 1 d . . . . .
H16 H -0.0769 0.4125 0.3079 0.036 Uiso 1 1 calc R . . . .
C17 C 0.00473(18) 0.4973(2) 0.21275(15) 0.0343(4) Uani 1 1 d . . . . .
H17 H -0.0331 0.4464 0.1647 0.041 Uiso 1 1 calc R . . . .
C18 C 0.08740(17) 0.5950(2) 0.20095(13) 0.0325(4) Uani 1 1 d . . . . .
H18 H 0.1036 0.6091 0.1436 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9213(11) . ?
Cu1 O2 2.3139(12) 3_666 ?
Cu1 O2 1.9213(11) . ?
Cu1 N1 2.0129(14) . ?
Cu1 N2 2.0083(14) . ?
O1 C1 1.395(2) . ?
O2 Cu1 2.3139(12) 3_666 ?
O2 C7 1.391(2) . ?
O3 H3A 0.8200 . ?
O3 C13 1.415(2) . ?
N1 C2 1.341(2) . ?
N1 C6 1.350(2) . ?
N2 C8 1.341(2) . ?
N2 C12 1.349(2) . ?
N3 C14 1.338(2) . ?
N3 C18 1.340(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.511(2) . ?
C2 C3 1.390(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.516(2) . ?
C8 C9 1.390(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.511(2) . ?
C14 C15 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 175.54(5) . . ?
O1 Cu1 O2 99.88(5) . 3_666 ?
O1 Cu1 N1 83.89(5) . . ?
O1 Cu1 N2 96.03(5) . . ?
O2 Cu1 O2 84.54(5) . 3_666 ?
O2 Cu1 N1 95.11(5) . . ?
O2 Cu1 N2 83.49(5) . . ?
N1 Cu1 O2 95.72(5) . 3_666 ?
N2 Cu1 O2 103.06(5) . 3_666 ?
N2 Cu1 N1 160.92(6) . . ?
C1 O1 Cu1 114.83(10) . . ?
Cu1 O2 Cu1 95.46(5) . 3_666 ?
C7 O2 Cu1 115.88(10) . 3_666 ?
C7 O2 Cu1 113.38(9) . . ?
C13 O3 H3A 109.5 . . ?
C2 N1 Cu1 112.35(11) . . ?
C2 N1 C6 119.58(15) . . ?
C6 N1 Cu1 127.67(12) . . ?
C8 N2 Cu1 112.55(11) . . ?
C8 N2 C12 119.11(14) . . ?
C12 N2 Cu1 128.33(11) . . ?
C14 N3 C18 117.45(16) . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
O1 C1 C2 112.76(13) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C2 C1 115.10(14) . . ?
N1 C2 C3 121.21(15) . . ?
C3 C2 C1 123.68(15) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.38(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.07(17) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.66(16) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 122.01(16) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O2 C7 H7A 109.2 . . ?
O2 C7 H7B 109.2 . . ?
O2 C7 C8 112.13(13) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
N2 C8 C7 114.61(14) . . ?
N2 C8 C9 121.53(15) . . ?
C9 C8 C7 123.85(15) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.27(16) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.10(16) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.52(16) . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 122.47(16) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O3 C13 H13A 109.0 . . ?
O3 C13 H13B 109.0 . . ?
O3 C13 C14 112.92(14) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
N3 C14 C13 114.36(15) . . ?
N3 C14 C15 122.65(16) . . ?
C15 C14 C13 122.96(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.23(17) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.38(17) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.60(18) . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 123.69(18) . . ?
N3 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 4.87(17) . . . . ?
Cu1 O2 C7 C8 21.40(16) . . . . ?
Cu1 O2 C7 C8 -87.57(13) 3_666 . . . ?
Cu1 N1 C2 C1 11.21(17) . . . . ?
Cu1 N1 C2 C3 -170.18(13) . . . . ?
Cu1 N1 C6 C5 170.86(13) . . . . ?
Cu1 N2 C8 C7 -0.33(17) . . . . ?
Cu1 N2 C8 C9 178.77(13) . . . . ?
Cu1 N2 C12 C11 -178.87(13) . . . . ?
O1 C1 C2 N1 -10.8(2) . . . . ?
O1 C1 C2 C3 170.61(16) . . . . ?
O2 C7 C8 N2 -13.6(2) . . . . ?
O2 C7 C8 C9 167.32(16) . . . . ?
O3 C13 C14 N3 165.93(14) . . . . ?
O3 C13 C14 C15 -16.0(2) . . . . ?
N1 C2 C3 C4 -2.2(3) . . . . ?
N2 C8 C9 C10 0.2(3) . . . . ?
N3 C14 C15 C16 0.2(3) . . . . ?
C1 C2 C3 C4 176.24(16) . . . . ?
C2 N1 C6 C5 -1.2(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C4 C5 C6 N1 -1.4(3) . . . . ?
C6 N1 C2 C1 -175.56(14) . . . . ?
C6 N1 C2 C3 3.1(2) . . . . ?
C7 C8 C9 C10 179.20(16) . . . . ?
C8 N2 C12 C11 -0.1(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 N2 0.4(3) . . . . ?
C12 N2 C8 C7 -179.27(14) . . . . ?
C12 N2 C8 C9 -0.2(2) . . . . ?
C13 C14 C15 C16 -177.68(16) . . . . ?
C14 N3 C18 C17 0.2(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 N3 0.6(3) . . . . ?
C18 N3 C14 C13 177.47(15) . . . . ?
C18 N3 C14 C15 -0.6(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_comp_16a
_database_code_depnum_ccdc_archive 'CCDC 1845029'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H30 Cu2 N2 O6'
_chemical_formula_sum            'C22 H30 Cu2 N2 O6'
_chemical_formula_weight         545.56
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   20.7678(3)
_cell_length_b                   6.11830(10)
_cell_length_c                   18.9079(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.71
_cell_angle_gamma                90
_cell_volume                     2380.76(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.85
_cell_measurement_theta_min      8.62
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0950 before and 0.0315 after correction. The Ratio of minimum to maximum transmission is 0.8498. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22853
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.882
_diffrn_reflns_theta_min         8.617
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2303
_reflns_number_total             2304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.071
_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)+(0.0342P)²+3.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0626
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.49690(2) 0.64841(3) 0.56324(2) 0.01004(9) Uani 1 1 d . U . A 2
O2 O 0.43197(5) 0.81027(16) 0.60342(5) 0.0138(2) Uani 1 1 d . U . A 2
O3 O 0.55830(4) 0.51754(17) 0.50882(5) 0.0151(2) Uani 1 1 d . U . A 2
N1 N 0.57525(6) 0.82051(18) 0.60970(6) 0.0118(2) Uani 1 1 d . U . A 2
C2 C 0.38366(7) 0.5144(2) 0.66300(7) 0.0131(3) Uani 1 1 d . U . A 2
C3 C 0.32827(7) 0.4418(2) 0.69203(8) 0.0173(3) Uani 1 1 d . U . A 2
H3 H 0.3293 0.3050 0.7136 0.021 Uiso 1 1 calc R . . A 2
C4 C 0.27303(7) 0.5660(3) 0.68949(8) 0.0209(3) Uani 1 1 d . U . A 2
H4 H 0.2372 0.5155 0.7093 0.025 Uiso 1 1 calc R . . A 2
C5 C 0.27201(7) 0.7718(3) 0.65609(8) 0.0209(3) Uani 1 1 d . U . A 2
H5 H 0.2348 0.8576 0.6535 0.025 Uiso 1 1 calc R . . A 2
C6 C 0.32495(7) 0.8482(2) 0.62731(8) 0.0173(3) Uani 1 1 d . U . A 2
H6 H 0.3226 0.9849 0.6056 0.021 Uiso 1 1 calc R . . A 2
C7 C 0.38327(6) 0.7251(2) 0.62969(7) 0.0120(3) Uani 1 1 d . U . A 2
C8 C 0.62303(7) 0.5854(2) 0.52498(8) 0.0148(3) Uani 1 1 d . U . A 2
H8A H 0.6328 0.6980 0.4919 0.018 Uiso 1 1 calc R . . A 2
H8B H 0.6523 0.4632 0.5217 0.018 Uiso 1 1 calc R . . A 2
C9 C 0.63078(7) 0.6744(2) 0.60088(8) 0.0160(3) Uani 1 1 d . U . A 2
H9A H 0.6322 0.5544 0.6346 0.019 Uiso 1 1 calc R . . A 2
H9B H 0.6712 0.7551 0.6105 0.019 Uiso 1 1 calc R . . A 2
C10 C 0.57965(7) 1.0286(2) 0.57076(8) 0.0181(3) Uani 1 1 d . U . A 2
H10A H 0.5803 0.9987 0.5210 0.027 Uiso 1 1 calc GR . . A 2
H10B H 0.6188 1.1039 0.5897 0.027 Uiso 1 1 calc GR . . A 2
H10C H 0.5427 1.1182 0.5763 0.027 Uiso 1 1 calc GR . . A 2
C11 C 0.57305(7) 0.8675(2) 0.68578(8) 0.0172(3) Uani 1 1 d . U . A 2
H11A H 0.5367 0.9610 0.6904 0.026 Uiso 1 1 calc GR . . A 2
H11B H 0.6125 0.9390 0.7056 0.026 Uiso 1 1 calc GR . . A 2
H11C H 0.5685 0.7332 0.7109 0.026 Uiso 1 1 calc GR . . A 2
C1 C 0.43965(7) 0.3702(2) 0.67260(8) 0.0153(3) Uani 1 1 d . U . . .
O1 O 0.49333(5) 0.40172(17) 0.65442(6) 0.0167(2) Uani 1 1 d . U . . .
H1 H 0.4318(9) 0.232(4) 0.6954(11) 0.024(5) 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 Cu1 3.0194(4) 5_666 ?
Cu1 O2 1.9109(10) . ?
Cu1 O3 1.9449(10) 5_666 ?
Cu1 O3 1.9178(9) . ?
Cu1 N1 2.0358(12) . ?
Cu1 O1 2.3000(11) . ?
O2 C7 1.2947(17) . ?
O3 Cu1 1.9448(10) 5_666 ?
O3 C8 1.4009(16) . ?
N1 C9 1.4860(17) . ?
N1 C10 1.4796(18) . ?
N1 C11 1.4738(18) . ?
C2 C3 1.411(2) . ?
C2 C7 1.434(2) . ?
C2 C1 1.451(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.4219(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.523(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1 O1 1.2251(19) . ?
C1 H1 0.97(2) . ?

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
O2 Cu1 Cu1 137.22(3) . 5_666 ?
O2 Cu1 O3 170.13(4) . . ?
O2 Cu1 O3 99.67(4) . 5_666 ?
O2 Cu1 N1 97.25(4) . . ?
O2 Cu1 O1 86.94(4) . . ?
O3 Cu1 Cu1 38.91(3) . 5_666 ?
O3 Cu1 Cu1 38.26(3) 5_666 5_666 ?
O3 Cu1 O3 77.17(4) . 5_666 ?
O3 Cu1 N1 84.09(4) . . ?
O3 Cu1 N1 159.09(4) 5_666 . ?
O3 Cu1 O1 102.64(4) . . ?
O3 Cu1 O1 96.16(4) 5_666 . ?
N1 Cu1 Cu1 122.43(3) . 5_666 ?
N1 Cu1 O1 96.91(4) . . ?
O1 Cu1 Cu1 102.01(3) . 5_666 ?
C7 O2 Cu1 124.98(9) . . ?
Cu1 O3 Cu1 102.83(4) . 5_666 ?
C8 O3 Cu1 116.56(8) . . ?
C8 O3 Cu1 139.95(8) . 5_666 ?
C9 N1 Cu1 103.17(8) . . ?
C10 N1 Cu1 109.24(9) . . ?
C10 N1 C9 111.16(11) . . ?
C11 N1 Cu1 113.23(9) . . ?
C11 N1 C9 110.68(11) . . ?
C11 N1 C10 109.26(11) . . ?
C3 C2 C7 119.80(13) . . ?
C3 C2 C1 116.19(13) . . ?
C7 C2 C1 123.93(13) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.25(14) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.26(14) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.20(14) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.08(14) . . ?
C7 C6 H6 119.0 . . ?
O2 C7 C2 124.86(12) . . ?
O2 C7 C6 118.72(13) . . ?
C6 C7 C2 116.41(12) . . ?
O3 C8 H8A 110.4 . . ?
O3 C8 H8B 110.4 . . ?
O3 C8 C9 106.75(11) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
N1 C9 C8 109.60(11) . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C1 H1 113.9(11) . . ?
O1 C1 C2 127.84(13) . . ?
O1 C1 H1 118.3(11) . . ?
C1 O1 Cu1 115.82(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C7 C2 30.11(18) . . . . ?
Cu1 O2 C7 C6 -151.26(10) . . . . ?
Cu1 O3 C8 C9 -168.60(11) 5_666 . . . ?
Cu1 O3 C8 C9 22.74(14) . . . . ?
Cu1 N1 C9 C8 45.30(12) . . . . ?
O3 C8 C9 N1 -45.65(15) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C2 C1 O1 Cu1 -23.13(19) . . . . ?
C3 C2 C7 O2 177.75(13) . . . . ?
C3 C2 C7 C6 -0.91(19) . . . . ?
C3 C2 C1 O1 -177.24(14) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C5 C6 C7 O2 -177.88(13) . . . . ?
C5 C6 C7 C2 0.9(2) . . . . ?
C7 C2 C3 C4 0.2(2) . . . . ?
C7 C2 C1 O1 -0.5(2) . . . . ?
C10 N1 C9 C8 -71.66(14) . . . . ?
C11 N1 C9 C8 166.72(12) . . . . ?
C1 C2 C3 C4 177.14(14) . . . . ?
C1 C2 C7 O2 1.1(2) . . . . ?
C1 C2 C7 C6 -177.57(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT601_comp_16a            
;
RESPONSE:
No maxima of electron density were found in voids. 
Highest maximum was 0.34 e- / Ang^3. SQUEEZE was **not** used.
;
####################################################################### 
# 
# 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_comp_10a
_database_code_depnum_ccdc_archive 'CCDC 1845025'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_vrf_PLAT971_comp_10a            
;
RESPONSE:
Two charges were found in appr. 1.5 Ang distance to C31, one of the NMe2
methyl groups. There is no indication of a disorder of this group. Attempted
forced disorder refinement was unstable with exagerated thermal ellipsoids
of the disordered atoms. TWINROTMAT did not indicate any twinning, 
statistical plots (Fobs/Fcalc, normal probability) appeared normal for a 
dataset of this quality. Changes in the absorption correction did not 
affect the presence of these charges. We thus consider them artefacts and 
advise care in the overinterpretation of the geometrical data.
;

_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H84 Cu2 N4 O4'
_chemical_formula_sum            'C64 H84 Cu2 N4 O4'
_chemical_formula_weight         1100.43
_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 0.0150 0.0070 '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'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   10.9595(5)
_cell_length_b                   11.4816(5)
_cell_length_c                   12.5663(5)
_cell_angle_alpha                82.603(2)
_cell_angle_beta                 88.935(2)
_cell_angle_gamma                74.196(2)
_cell_volume                     1508.59(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.69
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    4.049
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1002 before and 0.0729 after correction. The Ratio of minimum to maximum transmission is 0.7702. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43024
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.782
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6091
_reflns_number_total             6935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.096
_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     397
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.047
_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)+(0.1040P)²+1.1211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1689
_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
 H24B_$1-H11B
 -2.41 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A \\sim C25A-C26A \\sim C26A-C27A \\sim C27A-C28A
\\sim C28A-C23A \\sim C23B-
 C24B \\sim C24B-C25B \\sim C25B-C26B \\sim C26B-C27B \\sim C27B-C28B \\sim
C28B-C23B
 with sigma of 0.001
 C23A-C25A \\sim C24A-C26A \\sim C25A-C27A \\sim C26A-C28A \\sim C27A-C23A
\\sim C28A-C24A \\sim C23B-
 C25B \\sim C24B-C26B \\sim C25B-C27B \\sim C26B-C28B \\sim C27B-C23B \\sim
C28B-C24B
 with sigma of 0.02
 C16-C23A \\sim C16-C23B
 with sigma of 0.001
 C16-C28A \\sim C16-C28B \\sim C16-C24A \\sim C16-C24B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.02 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C23A, C24A, C25A, C26A, C27A, C28A, C23B, C24B, C25B, C26B, C27B, C28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H16)=Sof(C23A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=
 Sof(H26A)=Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(H16A)=Sof(C23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=
 Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(H16A), C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C28A(H28A),
 C27A(H27A), C26A(H26A), C25A(H25A), C24A(H24A)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.41336(3) 0.12095(3) 0.46001(3) 0.02304(13) Uani 1 1 d . U . . .
O1 O 0.31783(18) 0.17527(17) 0.32953(14) 0.0284(4) Uani 1 1 d . U . . .
O2 O 0.51019(17) 0.03973(16) 0.59012(15) 0.0270(4) Uani 1 1 d . U . . .
N1 N 0.3025(2) 0.2631(2) 0.52338(17) 0.0250(4) Uani 1 1 d . U . . .
N2 N 0.5880(2) 0.2130(2) 0.4371(2) 0.0379(6) Uani 1 1 d . U . . .
C1 C 0.2614(2) 0.3670(2) 0.4644(2) 0.0278(5) Uani 1 1 d . U . . .
H1 H 0.2218 0.4357 0.4996 0.033 Uiso 1 1 calc R . . . .
C2 C 0.2711(2) 0.3867(2) 0.3496(2) 0.0281(6) Uani 1 1 d . U . . .
C3 C 0.2937(3) 0.2882(2) 0.2863(2) 0.0281(5) Uani 1 1 d . U . . .
C4 C 0.2870(3) 0.3173(3) 0.1721(2) 0.0326(6) Uani 1 1 d . U . . .
C5 C 0.2670(3) 0.4379(3) 0.1289(2) 0.0326(6) Uani 1 1 d . U . . .
H5 H 0.2635 0.4561 0.0529 0.039 Uiso 1 1 calc R . . . .
C6 C 0.2513(3) 0.5365(2) 0.1898(2) 0.0289(6) Uani 1 1 d . U . . .
C7 C 0.2501(3) 0.5086(2) 0.2995(2) 0.0294(6) Uani 1 1 d . U . . .
H7 H 0.2349 0.5728 0.3429 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3008(4) 0.2142(3) 0.1014(2) 0.0439(8) Uani 1 1 d . U . . .
C9 C 0.1955(4) 0.1518(3) 0.1262(3) 0.0487(9) Uani 1 1 d . U . . .
H9A H 0.2025 0.1154 0.2016 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.2034 0.0877 0.0799 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.1129 0.2120 0.1131 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.4323(4) 0.1207(3) 0.1203(3) 0.0540(10) Uani 1 1 d . U . . .
H10A H 0.4988 0.1615 0.1005 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.4389 0.0549 0.0761 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.4425 0.0865 0.1962 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.2940(6) 0.2654(3) -0.0185(3) 0.0733(16) Uani 1 1 d . U . . .
H11A H 0.2053 0.3026 -0.0408 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.3315 0.1991 -0.0610 0.110 Uiso 1 1 calc DGR . . . .
H11C H 0.3411 0.3272 -0.0300 0.110 Uiso 1 1 calc GR . . . .
C12 C 0.2316(3) 0.6666(2) 0.1320(2) 0.0307(6) Uani 1 1 d . U . . .
C13 C 0.2327(4) 0.7571(3) 0.2107(3) 0.0449(8) Uani 1 1 d . U . . .
H13A H 0.1585 0.7648 0.2567 0.067 Uiso 1 1 calc GR . . . .
H13B H 0.2300 0.8369 0.1707 0.067 Uiso 1 1 calc GR . . . .
H13C H 0.3102 0.7277 0.2551 0.067 Uiso 1 1 calc GR . . . .
C14 C 0.1045(3) 0.7069(3) 0.0710(3) 0.0426(7) Uani 1 1 d . U . . .
H14A H 0.1022 0.6483 0.0213 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.0944 0.7879 0.0304 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.0353 0.7103 0.1221 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.3401(4) 0.6688(3) 0.0527(3) 0.0454(8) Uani 1 1 d . U . . .
H15A H 0.4213 0.6434 0.0921 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.3276 0.7517 0.0155 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.3403 0.6128 0.0001 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.2730(3) 0.2471(3) 0.6388(2) 0.0297(6) Uani 1 1 d D U . . .
H16A H 0.3578 0.2065 0.6738 0.036 Uiso 0.492(9) 1 calc R . P A 2
H16 H 0.3494 0.1924 0.6792 0.036 Uiso 0.508(9) 1 calc R . P A 1
C17 C 0.2292(3) 0.3654(3) 0.6889(2) 0.0306(6) Uani 1 1 d . U . . .
C18 C 0.3211(3) 0.4131(3) 0.7283(2) 0.0344(6) Uani 1 1 d . U . . .
H18 H 0.4083 0.3714 0.7237 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2862(3) 0.5208(3) 0.7739(2) 0.0398(7) Uani 1 1 d . U . . .
H19 H 0.3494 0.5527 0.8004 0.048 Uiso 1 1 calc R . . . .
C20 C 0.1592(4) 0.5818(3) 0.7808(3) 0.0425(8) Uani 1 1 d . U . . .
H20 H 0.1352 0.6557 0.8119 0.051 Uiso 1 1 calc R . . . .
C21 C 0.0671(3) 0.5352(3) 0.7425(3) 0.0421(7) Uani 1 1 d . U . . .
H21 H -0.0201 0.5768 0.7477 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1024(3) 0.4271(3) 0.6964(2) 0.0365(6) Uani 1 1 d . U . . .
H22 H 0.0390 0.3955 0.6698 0.044 Uiso 1 1 calc R . . . .
C23B C 0.1972(7) 0.1529(6) 0.6688(5) 0.0304(17) Uani 0.492(9) 1 d D U P A 2
C24B C 0.2154(7) 0.0846(5) 0.7698(5) 0.0386(17) Uani 0.492(9) 1 d D U P A 2
H24B H 0.2810 0.0890 0.8162 0.046 Uiso 0.492(9) 1 calc DR . P A 2
C25B C 0.1374(7) 0.0098(6) 0.8026(6) 0.052(2) Uani 0.492(9) 1 d D U P A 2
H25B H 0.1472 -0.0352 0.8723 0.062 Uiso 0.492(9) 1 calc R . P A 2
C26B C 0.0450(8) 0.0020(8) 0.7317(6) 0.053(2) Uani 0.492(9) 1 d D U P A 2
H26B H -0.0074 -0.0503 0.7532 0.063 Uiso 0.492(9) 1 calc R . P A 2
C27B C 0.0273(7) 0.0688(6) 0.6301(7) 0.050(2) Uani 0.492(9) 1 d D U P A 2
H27B H -0.0373 0.0633 0.5831 0.060 Uiso 0.492(9) 1 calc R . P A 2
C28B C 0.1052(6) 0.1439(6) 0.5980(6) 0.0364(17) Uani 0.492(9) 1 d D U P A 2
H28B H 0.0957 0.1887 0.5282 0.044 Uiso 0.492(9) 1 calc R . P A 2
C29 C 0.6011(3) 0.0984(3) 0.6173(3) 0.0463(9) Uani 1 1 d . U . . .
H29A H 0.6605 0.0441 0.6726 0.056 Uiso 1 1 calc R . . . .
H29B H 0.5578 0.1740 0.6479 0.056 Uiso 1 1 calc R . . . .
C30 C 0.6737(3) 0.1296(3) 0.5209(4) 0.0546(11) Uani 1 1 d . U . . .
H30A H 0.7378 0.1690 0.5423 0.066 Uiso 1 1 calc R . . . .
H30B H 0.7189 0.0538 0.4915 0.066 Uiso 1 1 calc R . . . .
C31 C 0.5705(3) 0.3399(3) 0.4577(3) 0.0376(7) Uani 1 1 d . U . . .
H31A H 0.5097 0.3952 0.4052 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.6520 0.3598 0.4514 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.5381 0.3490 0.5303 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.6368(4) 0.1981(3) 0.3290(4) 0.0562(11) Uani 1 1 d . U . . .
H32A H 0.7185 0.2178 0.3228 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.5764 0.2532 0.2761 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.6483 0.1135 0.3159 0.084 Uiso 1 1 calc GR . . . .
C23A C 0.1673(6) 0.1814(6) 0.6435(5) 0.0296(17) Uani 0.508(9) 1 d D U P A 1
C28A C 0.0861(5) 0.1885(7) 0.5578(5) 0.0340(15) Uani 0.508(9) 1 d D U P A 1
H28A H 0.0869 0.2437 0.4947 0.041 Uiso 0.508(9) 1 calc R . P A 1
C27A C 0.0035(6) 0.1150(6) 0.5642(5) 0.0446(18) Uani 0.508(9) 1 d D U P A 1
H27A H -0.0515 0.1204 0.5052 0.053 Uiso 0.508(9) 1 calc R . P A 1
C26A C 0.0000(7) 0.0336(7) 0.6556(6) 0.050(2) Uani 0.508(9) 1 d D U P A 1
H26A H -0.0559 -0.0170 0.6588 0.060 Uiso 0.508(9) 1 calc R . P A 1
C25A C 0.0796(7) 0.0276(7) 0.7422(6) 0.047(2) Uani 0.508(9) 1 d D U P A 1
H25A H 0.0775 -0.0264 0.8058 0.056 Uiso 0.508(9) 1 calc R . P A 1
C24A C 0.1622(6) 0.1010(5) 0.7352(5) 0.0341(15) Uani 0.508(9) 1 d D U P A 1
H24A H 0.2166 0.0962 0.7946 0.041 Uiso 0.508(9) 1 calc R . P A 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 Cu1 2.9682(7) 2_656 ?
Cu1 O1 1.9023(18) . ?
Cu1 O2 1.9498(18) . ?
Cu1 O2 1.9851(19) 2_656 ?
Cu1 N1 1.998(2) . ?
Cu1 N2 2.422(2) . ?
O1 C3 1.297(3) . ?
O2 Cu1 1.9850(19) 2_656 ?
O2 C29 1.414(3) . ?
N1 C1 1.292(3) . ?
N1 C16 1.480(3) . ?
N2 C30 1.482(4) . ?
N2 C31 1.472(4) . ?
N2 C32 1.464(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.438(4) . ?
C2 C3 1.431(4) . ?
C2 C7 1.418(4) . ?
C3 C4 1.429(4) . ?
C4 C5 1.380(4) . ?
C4 C8 1.543(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(4) . ?
C6 C7 1.375(4) . ?
C6 C12 1.536(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.524(6) . ?
C8 C10 1.546(6) . ?
C8 C11 1.541(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.526(4) . ?
C12 C14 1.530(4) . ?
C12 C15 1.540(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 1.0000 . ?
C16 H16 1.0000 . ?
C16 C17 1.526(4) . ?
C16 C23B 1.541(4) . ?
C16 C23A 1.541(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C22 H22 0.9500 . ?
C23B C24B 1.390(2) . ?
C23B C28B 1.390(2) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.390(2) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.390(2) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.390(2) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.390(2) . ?
C28B H28B 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.495(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23A C28A 1.391(2) . ?
C23A C24A 1.391(2) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.391(2) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.390(2) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.390(2) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.390(2) . ?
C24A H24A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 130.47(6) . 2_656 ?
O1 Cu1 O2 90.02(8) . 2_656 ?
O1 Cu1 O2 171.00(8) . . ?
O1 Cu1 N1 89.19(8) . . ?
O1 Cu1 N2 104.42(9) . . ?
O2 Cu1 Cu1 41.48(5) . 2_656 ?
O2 Cu1 Cu1 40.59(5) 2_656 2_656 ?
O2 Cu1 O2 82.07(8) . 2_656 ?
O2 Cu1 N1 97.41(8) . . ?
O2 Cu1 N1 165.65(9) 2_656 . ?
O2 Cu1 N2 101.16(8) 2_656 . ?
O2 Cu1 N2 81.44(9) . . ?
N1 Cu1 Cu1 137.11(6) . 2_656 ?
N1 Cu1 N2 92.91(9) . . ?
N2 Cu1 Cu1 91.81(6) . 2_656 ?
C3 O1 Cu1 120.81(18) . . ?
Cu1 O2 Cu1 97.93(8) . 2_656 ?
C29 O2 Cu1 113.34(19) . 2_656 ?
C29 O2 Cu1 112.74(17) . . ?
C1 N1 Cu1 119.90(18) . . ?
C1 N1 C16 121.5(2) . . ?
C16 N1 Cu1 118.57(17) . . ?
C30 N2 Cu1 97.45(17) . . ?
C31 N2 Cu1 120.20(18) . . ?
C31 N2 C30 109.1(3) . . ?
C32 N2 Cu1 107.6(2) . . ?
C32 N2 C30 112.1(3) . . ?
C32 N2 C31 109.9(2) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.0(2) . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 121.7(2) . . ?
C7 C2 C1 117.9(2) . . ?
C7 C2 C3 120.3(2) . . ?
O1 C3 C2 122.0(2) . . ?
O1 C3 C4 120.0(2) . . ?
C4 C3 C2 118.0(2) . . ?
C3 C4 C8 119.4(2) . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 C8 122.3(2) . . ?
C4 C5 H5 117.6 . . ?
C4 C5 C6 124.7(3) . . ?
C6 C5 H5 117.6 . . ?
C5 C6 C12 119.6(2) . . ?
C7 C6 C5 116.5(3) . . ?
C7 C6 C12 123.8(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.9(2) . . ?
C6 C7 H7 119.1 . . ?
C4 C8 C10 110.4(3) . . ?
C9 C8 C4 109.7(3) . . ?
C9 C8 C10 110.5(3) . . ?
C9 C8 C11 109.5(3) . . ?
C11 C8 C4 110.6(2) . . ?
C11 C8 C10 106.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C15 109.3(2) . . ?
C13 C12 C6 111.6(2) . . ?
C13 C12 C14 108.9(3) . . ?
C13 C12 C15 107.8(3) . . ?
C14 C12 C6 109.5(2) . . ?
C14 C12 C15 109.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 103.3 . . ?
N1 C16 H16 109.1 . . ?
N1 C16 C17 114.8(2) . . ?
N1 C16 C23B 113.7(3) . . ?
N1 C16 C23A 103.9(3) . . ?
C17 C16 H16A 103.3 . . ?
C17 C16 H16 109.1 . . ?
C17 C16 C23B 116.1(4) . . ?
C17 C16 C23A 110.6(4) . . ?
C23B C16 H16A 103.3 . . ?
C23A C16 H16 109.1 . . ?
C18 C17 C16 118.4(3) . . ?
C22 C17 C16 122.6(3) . . ?
C22 C17 C18 119.0(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.5(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24B C23B C16 119.2(4) . . ?
C28B C23B C16 119.7(4) . . ?
C28B C23B C24B 120.9(4) . . ?
C23B C24B H24B 120.1 . . ?
C23B C24B C25B 119.9(5) . . ?
C25B C24B H24B 120.1 . . ?
C24B C25B H25B 120.6 . . ?
C24B C25B C26B 118.8(5) . . ?
C26B C25B H25B 120.6 . . ?
C25B C26B H26B 119.2 . . ?
C27B C26B C25B 121.6(5) . . ?
C27B C26B H26B 119.2 . . ?
C26B C27B H27B 120.4 . . ?
C26B C27B C28B 119.2(5) . . ?
C28B C27B H27B 120.4 . . ?
C23B C28B C27B 119.5(5) . . ?
C23B C28B H28B 120.2 . . ?
C27B C28B H28B 120.2 . . ?
O2 C29 H29A 109.4 . . ?
O2 C29 H29B 109.4 . . ?
O2 C29 C30 111.0(3) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
N2 C30 C29 111.0(2) . . ?
N2 C30 H30A 109.4 . . ?
N2 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28A C23A C16 123.8(4) . . ?
C24A C23A C16 117.4(3) . . ?
C24A C23A C28A 118.5(4) . . ?
C23A C28A H28A 120.0 . . ?
C23A C28A C27A 120.1(4) . . ?
C27A C28A H28A 120.0 . . ?
C28A C27A H27A 119.4 . . ?
C26A C27A C28A 121.2(5) . . ?
C26A C27A H27A 119.4 . . ?
C27A C26A H26A 120.5 . . ?
C27A C26A C25A 119.0(5) . . ?
C25A C26A H26A 120.5 . . ?
C26A C25A H25A 120.2 . . ?
C26A C25A C24A 119.6(5) . . ?
C24A C25A H25A 120.2 . . ?
C23A C24A H24A 119.2 . . ?
C25A C24A C23A 121.7(5) . . ?
C25A C24A H24A 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C3 C2 -35.0(3) . . . . ?
Cu1 O1 C3 C4 146.1(2) . . . . ?
Cu1 O2 C29 C30 64.3(3) 2_656 . . . ?
Cu1 O2 C29 C30 -45.8(3) . . . . ?
Cu1 N1 C1 C2 10.8(4) . . . . ?
Cu1 N1 C16 C17 159.62(19) . . . . ?
Cu1 N1 C16 C23B -63.4(4) . . . . ?
Cu1 N1 C16 C23A -79.5(4) . . . . ?
Cu1 N2 C30 C29 -38.9(3) . . . . ?
O1 C3 C4 C5 -177.0(3) . . . . ?
O1 C3 C4 C8 3.6(4) . . . . ?
O2 C29 C30 N2 60.3(4) . . . . ?
N1 C1 C2 C3 18.6(4) . . . . ?
N1 C1 C2 C7 -164.9(3) . . . . ?
N1 C16 C17 C18 -86.4(3) . . . . ?
N1 C16 C17 C22 93.4(3) . . . . ?
N1 C16 C23B C24B 148.2(6) . . . . ?
N1 C16 C23B C28B -36.5(8) . . . . ?
N1 C16 C23A C28A -25.0(8) . . . . ?
N1 C16 C23A C24A 148.2(6) . . . . ?
C1 N1 C16 C17 -18.3(4) . . . . ?
C1 N1 C16 C23B 118.7(4) . . . . ?
C1 N1 C16 C23A 102.6(4) . . . . ?
C1 C2 C3 O1 -6.3(4) . . . . ?
C1 C2 C3 C4 172.7(3) . . . . ?
C1 C2 C7 C6 -176.8(3) . . . . ?
C2 C3 C4 C5 4.0(4) . . . . ?
C2 C3 C4 C8 -175.4(3) . . . . ?
C3 C2 C7 C6 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C3 C4 C8 C9 60.5(4) . . . . ?
C3 C4 C8 C10 -61.5(4) . . . . ?
C3 C4 C8 C11 -178.6(4) . . . . ?
C4 C5 C6 C7 -3.3(5) . . . . ?
C4 C5 C6 C12 179.1(3) . . . . ?
C5 C4 C8 C9 -118.8(3) . . . . ?
C5 C4 C8 C10 119.2(3) . . . . ?
C5 C4 C8 C11 2.1(5) . . . . ?
C5 C6 C7 C2 3.7(4) . . . . ?
C5 C6 C12 C13 -173.1(3) . . . . ?
C5 C6 C12 C14 66.2(3) . . . . ?
C5 C6 C12 C15 -54.0(4) . . . . ?
C7 C2 C3 O1 177.4(3) . . . . ?
C7 C2 C3 C4 -3.6(4) . . . . ?
C7 C6 C12 C13 9.5(4) . . . . ?
C7 C6 C12 C14 -111.2(3) . . . . ?
C7 C6 C12 C15 128.6(3) . . . . ?
C8 C4 C5 C6 178.8(3) . . . . ?
C12 C6 C7 C2 -178.8(3) . . . . ?
C16 N1 C1 C2 -171.2(3) . . . . ?
C16 C17 C18 C19 179.6(3) . . . . ?
C16 C17 C22 C21 -179.8(3) . . . . ?
C16 C23B C24B C25B 172.5(6) . . . . ?
C16 C23B C28B C27B -172.8(7) . . . . ?
C16 C23A C28A C27A 172.2(6) . . . . ?
C16 C23A C24A C25A -172.8(7) . . . . ?
C17 C16 C23B C24B -75.4(7) . . . . ?
C17 C16 C23B C28B 99.9(7) . . . . ?
C17 C16 C23A C28A 98.7(7) . . . . ?
C17 C16 C23A C24A -88.1(6) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C17 0.3(5) . . . . ?
C22 C17 C18 C19 -0.2(4) . . . . ?
C23B C16 C17 C18 137.7(3) . . . . ?
C23B C16 C17 C22 -42.6(4) . . . . ?
C23B C16 C23A C28A -150(2) . . . . ?
C23B C16 C23A C24A 23.2(14) . . . . ?
C23B C24B C25B C26B 2.1(11) . . . . ?
C24B C23B C28B C27B 2.4(12) . . . . ?
C24B C25B C26B C27B -1.3(13) . . . . ?
C25B C26B C27B C28B 1.0(13) . . . . ?
C26B C27B C28B C23B -1.5(12) . . . . ?
C28B C23B C24B C25B -2.7(12) . . . . ?
C31 N2 C30 C29 86.7(3) . . . . ?
C32 N2 C30 C29 -151.4(3) . . . . ?
C23A C16 C17 C18 156.5(3) . . . . ?
C23A C16 C17 C22 -23.8(4) . . . . ?
C23A C16 C23B C24B -152(2) . . . . ?
C23A C16 C23B C28B 23.7(13) . . . . ?
C23A C28A C27A C26A 0.1(10) . . . . ?
C28A C23A C24A C25A 0.8(11) . . . . ?
C28A C27A C26A C25A 0.9(11) . . . . ?
C27A C26A C25A C24A -1.1(12) . . . . ?
C26A C25A C24A C23A 0.3(12) . . . . ?
C24A C23A C28A C27A -1.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_comp_9a
_database_code_depnum_ccdc_archive 'CCDC 1845034'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H84 Cu2 N4 O4'
_chemical_formula_sum            'C50 H84 Cu2 N4 O4'
_chemical_formula_weight         932.29
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   25.7609(11)
_cell_length_b                   9.3613(4)
_cell_length_c                   21.0180(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.466(2)
_cell_angle_gamma                90
_cell_volume                     4907.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      5.32
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1776 before and 0.0935 after correction. The Ratio of minimum to maximum transmission is 0.6721. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62412
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.042
_diffrn_reflns_theta_min         4.345
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4528
_reflns_number_total             4796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.543
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1253P)²+6.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1664
_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 Ternary CH refined with riding coordinates:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.54696(2) 0.52071(3) 0.55943(2) 0.00849(16) Uani 1 1 d . . . . .
O1 O 0.57939(6) 0.39572(16) 0.62997(7) 0.0111(3) Uani 1 1 d . . . . .
O2 O 0.50604(6) 0.63970(15) 0.48964(7) 0.0102(3) Uani 1 1 d . . . . .
N1 N 0.61962(7) 0.57895(17) 0.54745(8) 0.0100(4) Uani 1 1 d . . . . .
N2 N 0.49464(7) 0.61543(18) 0.61609(8) 0.0101(4) Uani 1 1 d . . . . .
C1 C 0.66180(9) 0.5030(2) 0.57014(11) 0.0115(4) Uani 1 1 d . . . . .
H1 H 0.6935 0.5337 0.5589 0.014 Uiso 1 1 calc R . . . .
C2 C 0.66669(8) 0.3766(2) 0.61060(10) 0.0104(4) Uani 1 1 d . . . . .
C3 C 0.71685(8) 0.3069(2) 0.62503(10) 0.0131(4) Uani 1 1 d . . . . .
H3 H 0.7440 0.3416 0.6057 0.016 Uiso 1 1 calc R . . . .
C4 C 0.72785(8) 0.1902(2) 0.66628(10) 0.0114(4) Uani 1 1 d . . . . .
C5 C 0.68570(8) 0.1432(2) 0.69312(10) 0.0111(4) Uani 1 1 d . . . . .
H5 H 0.6923 0.0625 0.7215 0.013 Uiso 1 1 calc R . . . .
C6 C 0.63563(8) 0.2058(2) 0.68119(9) 0.0093(4) Uani 1 1 d . . . . .
C7 C 0.62485(8) 0.3298(2) 0.63907(9) 0.0085(4) Uani 1 1 d . . . . .
C8 C 0.78232(8) 0.1154(2) 0.68532(11) 0.0153(4) Uani 1 1 d . . . . .
C9 C 0.82105(9) 0.1727(3) 0.64655(13) 0.0228(5) Uani 1 1 d . . . . .
H9A H 0.8052 0.1600 0.5994 0.034 Uiso 1 1 calc GR . . . .
H9B H 0.8550 0.1203 0.6593 0.034 Uiso 1 1 calc GR . . . .
H9C H 0.8277 0.2745 0.6562 0.034 Uiso 1 1 calc GR . . . .
C10 C 0.77552(10) -0.0461(2) 0.67233(13) 0.0218(5) Uani 1 1 d . . . . .
H10A H 0.8105 -0.0933 0.6866 0.033 Uiso 1 1 calc GR . . . .
H10B H 0.7608 -0.0627 0.6252 0.033 Uiso 1 1 calc GR . . . .
H10C H 0.7510 -0.0852 0.6968 0.033 Uiso 1 1 calc GR . . . .
C11 C 0.80754(9) 0.1392(3) 0.75886(12) 0.0219(5) Uani 1 1 d . . . . .
H11A H 0.8120 0.2418 0.7677 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.8426 0.0922 0.7713 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.7841 0.0987 0.7845 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.59184(8) 0.1487(2) 0.71234(9) 0.0100(4) Uani 1 1 d . . . . .
C13 C 0.54049(8) 0.1140(2) 0.65860(10) 0.0125(4) Uani 1 1 d . . . . .
H13A H 0.5260 0.2021 0.6357 0.019 Uiso 1 1 calc GR . . . .
H13B H 0.5138 0.0714 0.6789 0.019 Uiso 1 1 calc GR . . . .
H13C H 0.5491 0.0465 0.6271 0.019 Uiso 1 1 calc GR . . . .
C14 C 0.57979(8) 0.2606(2) 0.76029(10) 0.0122(4) Uani 1 1 d . . . . .
H14A H 0.6115 0.2732 0.7970 0.018 Uiso 1 1 calc GR . . . .
H14B H 0.5496 0.2281 0.7771 0.018 Uiso 1 1 calc GR . . . .
H14C H 0.5707 0.3517 0.7373 0.018 Uiso 1 1 calc GR . . . .
C15 C 0.60949(9) 0.0113(2) 0.75182(11) 0.0138(4) Uani 1 1 d . . . . .
H15A H 0.6162 -0.0637 0.7223 0.021 Uiso 1 1 calc GR . . . .
H15B H 0.5811 -0.0197 0.7723 0.021 Uiso 1 1 calc GR . . . .
H15C H 0.6424 0.0298 0.7860 0.021 Uiso 1 1 calc GR . . . .
C16 C 0.62459(8) 0.7125(2) 0.51131(10) 0.0101(4) Uani 1 1 d . . . . .
H16 H 0.5889 0.7307 0.4803 0.012 Uiso 1 1 calc R . . . .
C17 C 0.66599(9) 0.7096(2) 0.47021(11) 0.0160(4) Uani 1 1 d . . . . .
H17A H 0.6583 0.6288 0.4388 0.019 Uiso 1 1 calc R . . . .
H17B H 0.7023 0.6955 0.4993 0.019 Uiso 1 1 calc R . . . .
C18 C 0.66410(9) 0.8507(2) 0.43245(10) 0.0180(5) Uani 1 1 d . . . . .
H18A H 0.6915 0.8488 0.4067 0.022 Uiso 1 1 calc R . . . .
H18B H 0.6285 0.8612 0.4013 0.022 Uiso 1 1 calc R . . . .
C19 C 0.67443(10) 0.9778(2) 0.47918(12) 0.0192(5) Uani 1 1 d . . . . .
H19A H 0.6708 1.0674 0.4534 0.023 Uiso 1 1 calc R . . . .
H19B H 0.7116 0.9729 0.5070 0.023 Uiso 1 1 calc R . . . .
C20 C 0.63516(11) 0.9798(2) 0.52296(12) 0.0199(5) Uani 1 1 d . . . . .
H20A H 0.5985 0.9981 0.4956 0.024 Uiso 1 1 calc R . . . .
H20B H 0.6448 1.0584 0.5553 0.024 Uiso 1 1 calc R . . . .
C21 C 0.63595(9) 0.8378(2) 0.55943(10) 0.0158(4) Uani 1 1 d . . . . .
H21A H 0.6715 0.8246 0.5905 0.019 Uiso 1 1 calc R . . . .
H21B H 0.6086 0.8400 0.5852 0.019 Uiso 1 1 calc R . . . .
C22 C 0.48189(9) 0.7544(2) 0.51439(10) 0.0133(4) Uani 1 1 d . . . . .
H22A H 0.4546 0.7994 0.4783 0.016 Uiso 1 1 calc R . . . .
H22B H 0.5093 0.8272 0.5333 0.016 Uiso 1 1 calc R . . . .
C23 C 0.45548(8) 0.7006(2) 0.56731(10) 0.0140(4) Uani 1 1 d . . . . .
H23A H 0.4431 0.7827 0.5893 0.017 Uiso 1 1 calc R . . . .
H23B H 0.4240 0.6409 0.5470 0.017 Uiso 1 1 calc R . . . .
C24 C 0.52773(9) 0.7073(2) 0.66696(10) 0.0160(4) Uani 1 1 d . . . . .
H24A H 0.5554 0.6495 0.6963 0.024 Uiso 1 1 calc GR . . . .
H24B H 0.5051 0.7524 0.6924 0.024 Uiso 1 1 calc GR . . . .
H24C H 0.5448 0.7813 0.6462 0.024 Uiso 1 1 calc GR . . . .
C25 C 0.46786(9) 0.5071(2) 0.64690(12) 0.0157(5) Uani 1 1 d . . . . .
H25A H 0.4466 0.4442 0.6130 0.024 Uiso 1 1 calc GR . . . .
H25B H 0.4442 0.5541 0.6705 0.024 Uiso 1 1 calc GR . . . .
H25C H 0.4948 0.4506 0.6779 0.024 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 Cu1 3.0373(6) 5_666 ?
Cu1 O1 1.9095(14) . ?
Cu1 O2 1.9316(14) . ?
Cu1 O2 2.1164(15) 5_666 ?
Cu1 N1 2.0249(17) . ?
Cu1 N2 2.1960(17) . ?
O1 C7 1.295(2) . ?
O2 Cu1 2.1164(14) 5_666 ?
O2 C22 1.404(2) . ?
N1 C1 1.287(3) . ?
N1 C16 1.485(2) . ?
N2 C23 1.479(3) . ?
N2 C24 1.468(3) . ?
N2 C25 1.465(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.444(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.426(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 C5 1.413(3) . ?
C4 C8 1.530(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 C7 1.444(3) . ?
C6 C12 1.535(3) . ?
C8 C9 1.534(3) . ?
C8 C10 1.538(3) . ?
C8 C11 1.536(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.544(3) . ?
C12 C14 1.538(3) . ?
C12 C15 1.536(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.531(3) . ?
C16 C21 1.529(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.536(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.524(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.528(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.527(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O1 Cu1 Cu1 131.65(5) . 5_666 ?
O1 Cu1 O2 173.16(6) . . ?
O1 Cu1 O2 92.72(6) . 5_666 ?
O1 Cu1 N1 91.31(6) . . ?
O1 Cu1 N2 92.01(6) . . ?
O2 Cu1 Cu1 43.74(4) . 5_666 ?
O2 Cu1 Cu1 39.13(4) 5_666 5_666 ?
O2 Cu1 O2 82.87(6) . 5_666 ?
O2 Cu1 N1 95.53(6) . . ?
O2 Cu1 N2 98.18(6) 5_666 . ?
O2 Cu1 N2 83.48(6) . . ?
N1 Cu1 Cu1 120.21(5) . 5_666 ?
N1 Cu1 O2 129.37(6) . 5_666 ?
N1 Cu1 N2 132.09(7) . . ?
N2 Cu1 Cu1 91.55(5) . 5_666 ?
C7 O1 Cu1 127.64(12) . . ?
Cu1 O2 Cu1 97.13(6) . 5_666 ?
C22 O2 Cu1 115.56(12) . 5_666 ?
C22 O2 Cu1 111.58(12) . . ?
C1 N1 Cu1 121.76(14) . . ?
C1 N1 C16 118.84(17) . . ?
C16 N1 Cu1 119.40(12) . . ?
C23 N2 Cu1 104.27(11) . . ?
C24 N2 Cu1 107.95(12) . . ?
C24 N2 C23 111.15(16) . . ?
C25 N2 Cu1 112.38(13) . . ?
C25 N2 C23 111.37(17) . . ?
C25 N2 C24 109.60(16) . . ?
N1 C1 H1 116.1 . . ?
N1 C1 C2 127.79(19) . . ?
C2 C1 H1 116.1 . . ?
C3 C2 C1 116.48(18) . . ?
C3 C2 C7 121.02(18) . . ?
C7 C2 C1 122.32(18) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.31(19) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.10(18) . . ?
C3 C4 C8 123.94(18) . . ?
C5 C4 C8 119.93(18) . . ?
C4 C5 H5 117.6 . . ?
C6 C5 C4 124.80(18) . . ?
C6 C5 H5 117.6 . . ?
C5 C6 C7 118.72(17) . . ?
C5 C6 C12 121.77(17) . . ?
C7 C6 C12 119.50(17) . . ?
O1 C7 C2 122.85(17) . . ?
O1 C7 C6 120.11(17) . . ?
C2 C7 C6 117.02(17) . . ?
C4 C8 C9 112.12(17) . . ?
C4 C8 C10 110.32(18) . . ?
C4 C8 C11 109.06(18) . . ?
C9 C8 C10 108.05(19) . . ?
C9 C8 C11 108.42(19) . . ?
C11 C8 C10 108.79(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 110.35(16) . . ?
C6 C12 C14 109.40(16) . . ?
C6 C12 C15 111.87(16) . . ?
C14 C12 C13 110.26(16) . . ?
C15 C12 C13 107.63(17) . . ?
C15 C12 C14 107.28(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16 107.0 . . ?
N1 C16 C17 115.76(16) . . ?
N1 C16 C21 109.54(16) . . ?
C17 C16 H16 107.0 . . ?
C21 C16 H16 107.0 . . ?
C21 C16 C17 109.99(17) . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.84(17) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.16(17) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.25(18) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 C21 111.25(18) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C16 C21 C20 111.01(17) . . ?
C16 C21 H21A 109.4 . . ?
C16 C21 H21B 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O2 C22 H22A 109.7 . . ?
O2 C22 H22B 109.7 . . ?
O2 C22 C23 109.69(16) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
N2 C23 C22 109.38(16) . . ?
N2 C23 H23A 109.8 . . ?
N2 C23 H23B 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 C2 22.4(3) . . . . ?
Cu1 O1 C7 C6 -159.57(13) . . . . ?
Cu1 O2 C22 C23 63.81(18) 5_666 . . . ?
Cu1 O2 C22 C23 -45.89(19) . . . . ?
Cu1 N1 C1 C2 -5.4(3) . . . . ?
Cu1 N1 C16 C17 -145.64(15) . . . . ?
Cu1 N1 C16 C21 89.33(17) . . . . ?
Cu1 N2 C23 C22 -30.34(18) . . . . ?
O2 C22 C23 N2 51.3(2) . . . . ?
N1 C1 C2 C3 175.6(2) . . . . ?
N1 C1 C2 C7 -9.3(3) . . . . ?
N1 C16 C17 C18 176.42(17) . . . . ?
N1 C16 C21 C20 -173.71(18) . . . . ?
C1 N1 C16 C17 34.1(3) . . . . ?
C1 N1 C16 C21 -90.9(2) . . . . ?
C1 C2 C3 C4 176.06(19) . . . . ?
C1 C2 C7 O1 1.1(3) . . . . ?
C1 C2 C7 C6 -177.04(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C8 -177.48(19) . . . . ?
C3 C2 C7 O1 176.03(19) . . . . ?
C3 C2 C7 C6 -2.1(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C3 C4 C8 C9 -7.3(3) . . . . ?
C3 C4 C8 C10 -127.8(2) . . . . ?
C3 C4 C8 C11 112.8(2) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C4 C5 C6 C12 -179.87(18) . . . . ?
C5 C4 C8 C9 174.9(2) . . . . ?
C5 C4 C8 C10 54.4(3) . . . . ?
C5 C4 C8 C11 -65.1(3) . . . . ?
C5 C6 C7 O1 -176.07(17) . . . . ?
C5 C6 C7 C2 2.1(3) . . . . ?
C5 C6 C12 C13 -124.4(2) . . . . ?
C5 C6 C12 C14 114.1(2) . . . . ?
C5 C6 C12 C15 -4.6(3) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C7 C6 C12 C13 56.6(2) . . . . ?
C7 C6 C12 C14 -64.9(2) . . . . ?
C7 C6 C12 C15 176.41(17) . . . . ?
C8 C4 C5 C6 177.63(19) . . . . ?
C12 C6 C7 O1 2.9(3) . . . . ?
C12 C6 C7 C2 -178.93(17) . . . . ?
C16 N1 C1 C2 174.85(19) . . . . ?
C16 C17 C18 C19 57.9(2) . . . . ?
C17 C16 C21 C20 58.0(2) . . . . ?
C17 C18 C19 C20 -55.6(3) . . . . ?
C18 C19 C20 C21 54.2(3) . . . . ?
C19 C20 C21 C16 -55.6(3) . . . . ?
C21 C16 C17 C18 -58.8(2) . . . . ?
C24 N2 C23 C22 85.7(2) . . . . ?
C25 N2 C23 C22 -151.76(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_DIFMX02_comp_9a             
;
RESPONSE:
The maximum residual density of 2.6 eA-3 is located at a distance of 0.97 Ang
from Cu1. 
;
_vrf_PLAT094_comp_9a             
;
RESPONSE:
See DIFMX02.
;
_vrf_PLAT097_comp_9a             
;
RESPONSE:
See DIFMX02.
;
_vrf_PLAT250_comp_9a             
;
RESPONSE:
The structure shows a slight, but systematic elongation of the thermal
ellipsoids parallel to [101].
TWINROTMAT did not show any indication of a twinning presnt in the structure.
Several attempts to improve the absorption correction likewise did not 
provide improved structural data. We cannot exclude the compound being on the
edge of a phase transition, but Rint = 0.068 and Rsigma = 0.029 do not 
indicate any deviation from the Laue group. Removal in a non-centrosymmetric
group was unstable and did not address the problem either.
;
_vrf_PLAT971_comp_9a             
;
RESPONSE:
See DIFMX02.
;
####################################################################### 
# 
# 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_comp_15c
_database_code_depnum_ccdc_archive 'CCDC 1845052'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H24 Cl4 Cu N2 O2, C7 H8'
_chemical_formula_sum            'C37 H32 Cl4 Cu N2 O2'
_chemical_formula_weight         741.98
_chemical_absolute_configuration ad
_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 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0291(3)
_cell_length_b                   9.5222(3)
_cell_length_c                   16.5393(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.6030(10)
_cell_angle_gamma                90
_cell_volume                     1725.46(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.65
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    5.467
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1453 before and 0.0878 after correction. The Ratio of minimum to maximum transmission is 0.6711. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87742
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.000
_diffrn_reflns_theta_max         60.710
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                6122
_reflns_number_total             6152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     251
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.113
_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)+(0.0460P)²+0.1991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.011(3)
 -0.011(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C32A-C33A \\sim C33A-C34A \\sim C34A-C35A \\sim C35A-C36A \\sim C36A-C37A
\\sim C37A-C32A \\sim C32B-
 C33B \\sim C33B-C34B \\sim C34B-C35B \\sim C35B-C36B \\sim C36B-C37B \\sim
C37B-C32B
 with sigma of 0.001
 C32A-C34A \\sim C33A-C35A \\sim C34A-C36A \\sim C35A-C37A \\sim C36A-C32A
\\sim C32B-C34B \\sim C33B-
 C35B \\sim C34B-C36B \\sim C35B-C37B \\sim C36B-C32B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.001
 C31A-C33A \\sim C31B-C33B \\sim C31A-C37A \\sim C31B-C37B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.02 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C31B, C32B, C33B, C34B, C35B, C36B,
 C37B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C32A)=Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(H31c)=Sof(C37A)=Sof(H37A)=
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=
 Sof(H33A)=1-FVAR(1)
 Sof(C31B)=Sof(H31d)=Sof(H31e)=Sof(H31f)=Sof(C32B)=Sof(C33B)=Sof(H33B)=
 Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=
 Sof(H37B)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C16(H16), C18(H18),
 C20(H20), C25(H25), C26(H26), C27(H27), C37A(H37A), C36A(H36A), C35A(H35A),
 C34A(H34A), C33A(H33A), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B),
 C37B(H37B)
7.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C29(H29a,H29b,H29c), C30(H30a,H30b,
 H30c), C31A(H31a,H31b,H31c), C31B(H31d,H31e,H31f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.71599(2) 0.50776(11) 0.19270(2) 0.01827(8) Uani 1 1 d . U . . .
Cl1 Cl 0.82489(7) 0.07834(12) 0.55311(4) 0.04385(16) Uani 1 1 d . U . . .
Cl2 Cl 0.50209(5) 0.46142(12) 0.42047(3) 0.03625(14) Uani 1 1 d . U . . .
Cl3 Cl 0.45355(6) 0.72690(12) -0.20986(3) 0.03733(14) Uani 1 1 d . U . . .
Cl4 Cl 0.78850(5) 0.36217(12) -0.07051(3) 0.03102(12) Uani 1 1 d . U . . .
O1 O 0.67099(12) 0.4931(2) 0.29944(8) 0.0226(3) Uani 1 1 d . U . . .
O2 O 0.72824(14) 0.4800(2) 0.08020(9) 0.0249(3) Uani 1 1 d . U . . .
N1 N 0.86527(15) 0.3923(2) 0.21836(10) 0.0202(3) Uani 1 1 d . U . . .
N2 N 0.59920(16) 0.6650(2) 0.17215(10) 0.0218(3) Uani 1 1 d . U . . .
C1 C 0.88976(19) 0.3234(3) 0.28556(13) 0.0224(4) Uani 1 1 d . U . . .
H1 H 0.9633 0.2745 0.2924 0.027 Uiso 1 1 calc R . . . .
C2 C 0.81419(19) 0.3148(3) 0.35098(13) 0.0223(4) Uani 1 1 d . U . . .
C3 C 0.8503(2) 0.2175(3) 0.41352(13) 0.0261(4) Uani 1 1 d . U . . .
H3 H 0.9229 0.1679 0.4131 0.031 Uiso 1 1 calc R . . . .
C4 C 0.7788(2) 0.1961(3) 0.47472(14) 0.0281(5) Uani 1 1 d . U . . .
C5 C 0.6695(2) 0.2686(3) 0.47641(13) 0.0267(4) Uani 1 1 d . U . . .
H5 H 0.6199 0.2506 0.5171 0.032 Uiso 1 1 calc R . . . .
C6 C 0.63572(19) 0.3670(3) 0.41735(12) 0.0239(4) Uani 1 1 d . U . . .
C7 C 0.70699(18) 0.3965(2) 0.35241(12) 0.0195(4) Uani 1 1 d . U . . .
C8 C 0.95164(18) 0.3759(3) 0.15937(12) 0.0213(4) Uani 1 1 d . U . . .
C9 C 0.95868(19) 0.2478(3) 0.11905(13) 0.0247(4) Uani 1 1 d . U . . .
C10 C 1.0460(2) 0.2336(3) 0.06446(14) 0.0288(4) Uani 1 1 d . U . . .
H10 H 1.0540 0.1483 0.0382 0.035 Uiso 1 1 calc R . . . .
C11 C 1.1204(2) 0.3447(3) 0.04910(14) 0.0316(5) Uani 1 1 d . U . . .
H11 H 1.1789 0.3336 0.0134 0.038 Uiso 1 1 calc R . . . .
C12 C 1.1079(2) 0.4726(3) 0.08689(14) 0.0306(5) Uani 1 1 d . U . . .
H12 H 1.1562 0.5479 0.0747 0.037 Uiso 1 1 calc R . . . .
C13 C 1.02367(18) 0.4907(3) 0.14323(13) 0.0260(4) Uani 1 1 d . U . . .
C14 C 0.8733(3) 0.1285(3) 0.13118(17) 0.0360(5) Uani 1 1 d . U . . .
H14A H 0.8867 0.0535 0.0944 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.7905 0.1605 0.1206 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.8883 0.0953 0.1862 0.054 Uiso 1 1 calc GR . . . .
C15 C 1.0105(3) 0.6299(3) 0.18402(18) 0.0371(6) Uani 1 1 d . U . . .
H15A H 0.9334 0.6711 0.1640 0.056 Uiso 1 1 calc GR . . . .
H15B H 1.0754 0.6912 0.1724 0.056 Uiso 1 1 calc GR . . . .
H15C H 1.0142 0.6164 0.2418 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.5535(2) 0.7044(3) 0.10033(13) 0.0252(4) Uani 1 1 d . U . . .
H16 H 0.4975 0.7777 0.0981 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5793(2) 0.6477(3) 0.02319(12) 0.0236(4) Uani 1 1 d . U . . .
C18 C 0.5142(2) 0.7053(3) -0.04732(13) 0.0280(4) Uani 1 1 d . U . . .
H18 H 0.4580 0.7769 -0.0429 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5337(2) 0.6556(3) -0.12248(13) 0.0254(4) Uani 1 1 d . U . . .
C20 C 0.6184(2) 0.5489(3) -0.13103(12) 0.0230(4) Uani 1 1 d . U . . .
H20 H 0.6309 0.5157 -0.1823 0.028 Uiso 1 1 calc R . . . .
C21 C 0.68274(17) 0.4939(3) -0.06203(11) 0.0203(4) Uani 1 1 d . U . . .
C22 C 0.66619(18) 0.5392(2) 0.01812(11) 0.0199(4) Uani 1 1 d . U . . .
C23 C 0.5518(2) 0.7403(3) 0.23780(12) 0.0227(4) Uani 1 1 d . U . . .
C24 C 0.6228(2) 0.8445(3) 0.27867(14) 0.0293(5) Uani 1 1 d . U . . .
C25 C 0.5699(3) 0.9253(3) 0.33580(15) 0.0366(6) Uani 1 1 d . U . . .
H25 H 0.6149 0.9968 0.3633 0.044 Uiso 1 1 calc R . . . .
C26 C 0.4516(3) 0.9006(3) 0.35195(14) 0.0374(6) Uani 1 1 d . U . . .
H26 H 0.4167 0.9572 0.3888 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3853(2) 0.7920(3) 0.31358(14) 0.0341(5) Uani 1 1 d . U . . .
H27 H 0.3066 0.7744 0.3261 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4341(2) 0.7079(3) 0.25621(13) 0.0275(4) Uani 1 1 d . U . . .
C29 C 0.7523(3) 0.8692(4) 0.26205(19) 0.0457(7) Uani 1 1 d . U . . .
H29A H 0.8014 0.7895 0.2801 0.068 Uiso 1 1 calc GR . . . .
H29B H 0.7837 0.9515 0.2907 0.068 Uiso 1 1 calc GR . . . .
H29C H 0.7545 0.8823 0.2047 0.068 Uiso 1 1 calc GR . . . .
C30 C 0.3648(2) 0.5852(3) 0.21822(17) 0.0383(6) Uani 1 1 d . U . . .
H30A H 0.3406 0.6044 0.1617 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.2936 0.5694 0.2453 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.4157 0.5032 0.2233 0.058 Uiso 1 1 calc GR . . . .
C32A C 0.8210(18) 0.6396(14) 0.5640(5) 0.042(2) Uani 0.48(2) 1 d D U P A 1
C31A C 0.8045(17) 0.6897(17) 0.4760(6) 0.058(3) Uani 0.48(2) 1 d D U P A 1
H31A H 0.7191 0.6987 0.4577 0.087 Uiso 0.48(2) 1 calc GR . P A 1
H31B H 0.8406 0.6229 0.4424 0.087 Uiso 0.48(2) 1 calc GR . P A 1
H31C H 0.8436 0.7792 0.4723 0.087 Uiso 0.48(2) 1 calc GR . P A 1
C37A C 0.775(2) 0.7197(15) 0.6241(6) 0.046(2) Uani 0.48(2) 1 d D U P A 1
H37A H 0.7331 0.8021 0.6098 0.055 Uiso 0.48(2) 1 calc R . P A 1
C36A C 0.7925(15) 0.6785(13) 0.7053(6) 0.043(2) Uani 0.48(2) 1 d D U P A 1
H36A H 0.7624 0.7336 0.7449 0.051 Uiso 0.48(2) 1 calc R . P A 1
C35A C 0.8547(12) 0.5546(12) 0.7272(5) 0.0382(19) Uani 0.48(2) 1 d D U P A 1
H35A H 0.8680 0.5277 0.7815 0.046 Uiso 0.48(2) 1 calc R . P A 1
C34A C 0.8968(12) 0.4711(11) 0.6672(6) 0.039(2) Uani 0.48(2) 1 d D U P A 1
H34A H 0.9380 0.3879 0.6814 0.047 Uiso 0.48(2) 1 calc R . P A 1
C33A C 0.8774(15) 0.5124(12) 0.5861(6) 0.042(2) Uani 0.48(2) 1 d D U P A 1
H33A H 0.9025 0.4542 0.5460 0.050 Uiso 0.48(2) 1 calc R . P A 1
C31B C 0.7660(15) 0.7159(15) 0.4824(5) 0.056(3) Uani 0.52(2) 1 d D U P A 2
H31D H 0.8208 0.7923 0.4759 0.083 Uiso 0.52(2) 1 calc GR . P A 2
H31E H 0.6839 0.7509 0.4791 0.083 Uiso 0.52(2) 1 calc GR . P A 2
H31F H 0.7717 0.6480 0.4401 0.083 Uiso 0.52(2) 1 calc GR . P A 2
C32B C 0.8000(16) 0.6471(13) 0.5651(5) 0.041(2) Uani 0.52(2) 1 d D U P A 2
C33B C 0.8662(14) 0.5224(11) 0.5689(6) 0.0450(19) Uani 0.52(2) 1 d D U P A 2
H33B H 0.8881 0.4819 0.5216 0.054 Uiso 0.52(2) 1 calc R . P A 2
C34B C 0.8996(13) 0.4583(11) 0.6438(7) 0.047(2) Uani 0.52(2) 1 d D U P A 2
H34B H 0.9412 0.3732 0.6460 0.057 Uiso 0.52(2) 1 calc R . P A 2
C35B C 0.8712(12) 0.5204(11) 0.7154(6) 0.048(2) Uani 0.52(2) 1 d D U P A 2
H35B H 0.8928 0.4762 0.7652 0.058 Uiso 0.52(2) 1 calc R . P A 2
C36B C 0.8105(13) 0.6486(12) 0.7124(5) 0.044(2) Uani 0.52(2) 1 d D U P A 2
H36B H 0.7933 0.6923 0.7601 0.052 Uiso 0.52(2) 1 calc R . P A 2
C37B C 0.7758(17) 0.7108(13) 0.6372(5) 0.043(2) Uani 0.52(2) 1 d D U P A 2
H37B H 0.7356 0.7968 0.6350 0.052 Uiso 0.52(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8932(14) . ?
Cu1 O2 1.8995(15) . ?
Cu1 N1 1.9845(17) . ?
Cu1 N2 1.9789(18) . ?
Cl1 C4 1.745(2) . ?
Cl2 C6 1.732(2) . ?
Cl3 C19 1.743(2) . ?
Cl4 C21 1.730(2) . ?
O1 C7 1.300(3) . ?
O2 C22 1.296(2) . ?
N1 C1 1.292(3) . ?
N1 C8 1.448(2) . ?
N2 C16 1.292(3) . ?
N2 C23 1.448(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.442(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.418(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(3) . ?
C4 C5 1.392(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C6 C7 1.430(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.401(3) . ?
C9 C14 1.504(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(3) . ?
C13 C15 1.502(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.444(3) . ?
C17 C18 1.409(3) . ?
C17 C22 1.418(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(3) . ?
C19 C20 1.399(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 C22 1.426(3) . ?
C23 C24 1.390(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.397(3) . ?
C24 C29 1.504(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(3) . ?
C28 C30 1.494(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32A C31A 1.523(5) . ?
C32A C37A 1.3912(19) . ?
C32A C33A 1.3913(19) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C37A H37A 0.9300 . ?
C37A C36A 1.3913(19) . ?
C36A H36A 0.9300 . ?
C36A C35A 1.3912(19) . ?
C35A H35A 0.9300 . ?
C35A C34A 1.3912(19) . ?
C34A H34A 0.9300 . ?
C34A C33A 1.3914(19) . ?
C33A H33A 0.9300 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C31B C32B 1.523(5) . ?
C32B C33B 1.3913(19) . ?
C32B C37B 1.3912(19) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.3913(19) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.3912(19) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.3912(19) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.3913(19) . ?
C37B H37B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 163.53(8) . . ?
O1 Cu1 N1 93.42(7) . . ?
O1 Cu1 N2 88.89(7) . . ?
O2 Cu1 N1 88.95(7) . . ?
O2 Cu1 N2 93.18(7) . . ?
N2 Cu1 N1 164.46(8) . . ?
C7 O1 Cu1 126.01(13) . . ?
C22 O2 Cu1 128.67(13) . . ?
C1 N1 Cu1 123.47(14) . . ?
C1 N1 C8 115.84(17) . . ?
C8 N1 Cu1 120.63(13) . . ?
C16 N2 Cu1 123.73(14) . . ?
C16 N2 C23 114.16(17) . . ?
C23 N2 Cu1 122.01(13) . . ?
N1 C1 H1 116.8 . . ?
N1 C1 C2 126.32(19) . . ?
C2 C1 H1 116.8 . . ?
C3 C2 C1 116.63(19) . . ?
C3 C2 C7 120.90(19) . . ?
C7 C2 C1 122.45(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 Cl1 120.15(19) . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 Cl1 118.85(17) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 Cl2 119.66(17) . . ?
C5 C6 C7 122.7(2) . . ?
C7 C6 Cl2 117.59(17) . . ?
O1 C7 C2 124.57(18) . . ?
O1 C7 C6 119.58(19) . . ?
C2 C7 C6 115.85(19) . . ?
C9 C8 N1 119.54(19) . . ?
C13 C8 N1 118.5(2) . . ?
C13 C8 C9 121.93(19) . . ?
C8 C9 C10 118.2(2) . . ?
C8 C9 C14 121.75(19) . . ?
C10 C9 C14 120.0(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 117.8(2) . . ?
C8 C13 C15 121.26(19) . . ?
C12 C13 C15 120.9(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16 116.3 . . ?
N2 C16 C17 127.5(2) . . ?
C17 C16 H16 116.3 . . ?
C18 C17 C16 116.90(19) . . ?
C18 C17 C22 121.22(19) . . ?
C22 C17 C16 121.88(18) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 Cl3 120.03(18) . . ?
C18 C19 C20 121.3(2) . . ?
C20 C19 Cl3 118.69(16) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.64(19) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 Cl4 119.79(15) . . ?
C20 C21 C22 123.17(19) . . ?
C22 C21 Cl4 117.04(15) . . ?
O2 C22 C17 124.70(17) . . ?
O2 C22 C21 119.50(18) . . ?
C17 C22 C21 115.79(18) . . ?
C24 C23 N2 119.1(2) . . ?
C24 C23 C28 122.4(2) . . ?
C28 C23 N2 118.5(2) . . ?
C23 C24 C25 117.8(2) . . ?
C23 C24 C29 121.1(2) . . ?
C25 C24 C29 121.1(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(2) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C30 121.5(2) . . ?
C27 C28 C23 117.4(2) . . ?
C27 C28 C30 121.0(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37A C32A C31A 119.9(7) . . ?
C37A C32A C33A 118.5(8) . . ?
C33A C32A C31A 121.6(7) . . ?
C32A C31A H31A 109.5 . . ?
C32A C31A H31B 109.5 . . ?
C32A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C32A C37A H37A 119.5 . . ?
C32A C37A C36A 121.0(8) . . ?
C36A C37A H37A 119.5 . . ?
C37A C36A H36A 120.1 . . ?
C35A C36A C37A 119.8(7) . . ?
C35A C36A H36A 120.1 . . ?
C36A C35A H35A 120.2 . . ?
C36A C35A C34A 119.7(6) . . ?
C34A C35A H35A 120.2 . . ?
C35A C34A H34A 120.0 . . ?
C35A C34A C33A 119.9(6) . . ?
C33A C34A H34A 120.0 . . ?
C32A C33A C34A 120.9(7) . . ?
C32A C33A H33A 119.6 . . ?
C34A C33A H33A 119.6 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
C33B C32B C31B 118.9(6) . . ?
C37B C32B C31B 122.0(7) . . ?
C37B C32B C33B 118.9(7) . . ?
C32B C33B H33B 120.0 . . ?
C32B C33B C34B 119.9(7) . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B H34B 119.7 . . ?
C35B C34B C33B 120.6(7) . . ?
C35B C34B H34B 119.7 . . ?
C34B C35B H35B 120.1 . . ?
C36B C35B C34B 119.8(6) . . ?
C36B C35B H35B 120.1 . . ?
C35B C36B H36B 120.4 . . ?
C35B C36B C37B 119.2(6) . . ?
C37B C36B H36B 120.4 . . ?
C32B C37B C36B 121.4(7) . . ?
C32B C37B H37B 119.3 . . ?
C36B C37B H37B 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.011(3)
2 -0.011(3)

_vrf_PLAT029_comp_15c            
;
RESPONSE:
SADABS rejected 4217-4084=133 reflections.
;
_vrf_PLAT250_comp_15c            
;
RESPONSE:
Orientation of thermal ellipsoids agrees with thermal motion. 
No common deformation in one direction is noticeable. 
The unsymmetric averaged tensor is probably caused by the presence
of a disordered co-crystallyzed toluene molecule.
;
####################################################################### 
# 
# 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_comp_6c
_database_code_depnum_ccdc_archive 'CCDC 1845050'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H32 Cu N2 O2'
_chemical_formula_sum            'C40 H32 Cu N2 O2'
_chemical_formula_weight         636.21
_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 0.0150 0.0070 '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'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   17.4037(5)
_cell_length_b                   10.2071(3)
_cell_length_c                   18.7364(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.8050(10)
_cell_angle_gamma                90
_cell_volume                     3090.22(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      60.76
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    4.012
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1163 before and 0.0612 after correction. The Ratio of minimum to maximum transmission is 0.8917. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.724
_diffrn_reflns_theta_min         2.576
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6126
_reflns_number_total             7097
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.064
_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     406
_refine_ls_number_reflns         7097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.052
_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)+(0.0720P)²+2.5727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.46416(2) 0.62919(3) 0.63717(2) 0.02438(11) Uani 1 1 d . . . . .
O1 O 0.45607(10) 0.81312(16) 0.64979(10) 0.0330(4) Uani 1 1 d . . . . .
O2 O 0.45728(9) 0.45723(15) 0.59797(10) 0.0299(3) Uani 1 1 d . . . . .
N1 N 0.35583(11) 0.59981(18) 0.64971(11) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.58322(11) 0.64832(18) 0.65197(11) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.30031(13) 0.6905(2) 0.63813(13) 0.0260(4) Uani 1 1 d . . . . .
H1 H 0.2483 0.6648 0.6393 0.031 Uiso 1 1 calc R . . . .
C2 C 0.31049(14) 0.8268(2) 0.62357(12) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.24020(15) 0.9089(2) 0.60403(14) 0.0305(5) Uani 1 1 d . . . . .
H3 H 0.1883 0.8718 0.5988 0.037 Uiso 1 1 calc R . . . .
C4 C 0.24517(16) 1.0407(2) 0.59245(15) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.1974 1.0946 0.5790 0.042 Uiso 1 1 calc R . . . .
C5 C 0.32180(16) 1.0940(2) 0.60079(15) 0.0350(5) Uani 1 1 d . . . . .
H5 H 0.3258 1.1852 0.5926 0.042 Uiso 1 1 calc R . . . .
C6 C 0.39149(15) 1.0176(2) 0.62067(15) 0.0339(5) Uani 1 1 d . . . . .
H6 H 0.4430 1.0571 0.6268 0.041 Uiso 1 1 calc R . . . .
C7 C 0.38820(14) 0.8816(2) 0.63216(13) 0.0268(5) Uani 1 1 d . . . . .
C8 C 0.33737(13) 0.4651(2) 0.66927(13) 0.0248(4) Uani 1 1 d . . . . .
H8 H 0.3603 0.4044 0.6402 0.030 Uiso 1 1 calc R . . . .
C9 C 0.38534(13) 0.4362(2) 0.75408(13) 0.0270(4) Uani 1 1 d . . . . .
C10 C 0.42345(16) 0.5328(2) 0.80757(14) 0.0346(5) Uani 1 1 d . . . . .
H10 H 0.4195 0.6219 0.7919 0.042 Uiso 1 1 calc R . . . .
C11 C 0.46773(17) 0.4998(3) 0.88447(15) 0.0395(6) Uani 1 1 d . . . . .
H11 H 0.4936 0.5667 0.9207 0.047 Uiso 1 1 calc R . . . .
C12 C 0.47406(16) 0.3714(3) 0.90814(15) 0.0372(6) Uani 1 1 d . . . . .
H12 H 0.5042 0.3497 0.9604 0.045 Uiso 1 1 calc R . . . .
C13 C 0.43619(15) 0.2736(3) 0.85531(15) 0.0347(5) Uani 1 1 d . . . . .
H13 H 0.4402 0.1848 0.8713 0.042 Uiso 1 1 calc R . . . .
C14 C 0.39247(14) 0.3062(2) 0.77901(14) 0.0314(5) Uani 1 1 d . . . . .
H14 H 0.3669 0.2388 0.7431 0.038 Uiso 1 1 calc R . . . .
C15 C 0.24536(14) 0.4339(2) 0.64226(13) 0.0267(4) Uani 1 1 d . . . . .
C16 C 0.20104(15) 0.4370(2) 0.69073(14) 0.0321(5) Uani 1 1 d . . . . .
H16 H 0.2286 0.4588 0.7434 0.039 Uiso 1 1 calc R . . . .
C17 C 0.11668(15) 0.4085(3) 0.66277(16) 0.0366(5) Uani 1 1 d . . . . .
H17 H 0.0871 0.4098 0.6964 0.044 Uiso 1 1 calc R . . . .
C18 C 0.07609(16) 0.3782(2) 0.58569(17) 0.0385(6) Uani 1 1 d . . . . .
H18 H 0.0185 0.3595 0.5663 0.046 Uiso 1 1 calc R . . . .
C19 C 0.11965(16) 0.3752(2) 0.53707(15) 0.0366(6) Uani 1 1 d . . . . .
H19 H 0.0920 0.3539 0.4843 0.044 Uiso 1 1 calc R . . . .
C20 C 0.20369(15) 0.4032(2) 0.56528(14) 0.0309(5) Uani 1 1 d . . . . .
H20 H 0.2331 0.4014 0.5315 0.037 Uiso 1 1 calc R . . . .
C21 C 0.62360(13) 0.5622(2) 0.62957(13) 0.0264(4) Uani 1 1 d . . . . .
H21 H 0.6794 0.5828 0.6376 0.032 Uiso 1 1 calc R . . . .
C22 C 0.59314(13) 0.4384(2) 0.59372(12) 0.0248(4) Uani 1 1 d . . . . .
C23 C 0.64810(14) 0.3599(2) 0.57300(14) 0.0303(5) Uani 1 1 d . . . . .
H23 H 0.7024 0.3914 0.5827 0.036 Uiso 1 1 calc R . . . .
C24 C 0.62570(15) 0.2396(2) 0.53931(14) 0.0337(5) Uani 1 1 d . . . . .
H24 H 0.6639 0.1878 0.5262 0.040 Uiso 1 1 calc R . . . .
C25 C 0.54564(15) 0.1947(2) 0.52468(14) 0.0334(5) Uani 1 1 d . . . . .
H25 H 0.5292 0.1116 0.5012 0.040 Uiso 1 1 calc R . . . .
C26 C 0.49003(14) 0.2691(2) 0.54375(13) 0.0295(5) Uani 1 1 d . . . . .
H26 H 0.4357 0.2366 0.5327 0.035 Uiso 1 1 calc R . . . .
C27 C 0.51206(13) 0.3925(2) 0.57935(12) 0.0245(4) Uani 1 1 d . . . . .
C28 C 0.62493(13) 0.7746(2) 0.68558(13) 0.0278(5) Uani 1 1 d . . . . .
H28 H 0.5894 0.8463 0.6538 0.033 Uiso 1 1 calc R . . . .
C29 C 0.71044(14) 0.7923(2) 0.68186(14) 0.0302(5) Uani 1 1 d . . . . .
C30 C 0.71788(18) 0.8513(3) 0.61746(16) 0.0408(6) Uani 1 1 d . . . . .
H30 H 0.6700 0.8827 0.5770 0.049 Uiso 1 1 calc R . . . .
C31 C 0.7955(2) 0.8642(3) 0.61255(19) 0.0514(8) Uani 1 1 d . . . . .
H31 H 0.8000 0.9018 0.5679 0.062 Uiso 1 1 calc R . . . .
C32 C 0.86570(18) 0.8229(3) 0.67198(19) 0.0496(8) Uani 1 1 d . . . . .
H32 H 0.9185 0.8334 0.6687 0.060 Uiso 1 1 calc R . . . .
C33 C 0.85897(16) 0.7667(3) 0.73546(17) 0.0423(6) Uani 1 1 d . . . . .
H33 H 0.9074 0.7389 0.7766 0.051 Uiso 1 1 calc R . . . .
C34 C 0.78204(14) 0.7498(3) 0.74065(15) 0.0348(5) Uani 1 1 d . . . . .
H34 H 0.7783 0.7089 0.7848 0.042 Uiso 1 1 calc R . . . .
C35 C 0.62606(13) 0.7923(2) 0.76633(14) 0.0285(5) Uani 1 1 d . . . . .
C36 C 0.61921(15) 0.9193(3) 0.79132(16) 0.0369(5) Uani 1 1 d . . . . .
H36 H 0.6109 0.9909 0.7569 0.044 Uiso 1 1 calc R . . . .
C37 C 0.62440(16) 0.9416(3) 0.86593(16) 0.0423(6) Uani 1 1 d . . . . .
H37 H 0.6198 1.0282 0.8825 0.051 Uiso 1 1 calc R . . . .
C38 C 0.63621(16) 0.8377(3) 0.91638(16) 0.0434(6) Uani 1 1 d . . . . .
H38 H 0.6402 0.8530 0.9677 0.052 Uiso 1 1 calc R . . . .
C39 C 0.64217(17) 0.7120(3) 0.89205(15) 0.0416(6) Uani 1 1 d . . . . .
H39 H 0.6500 0.6405 0.9265 0.050 Uiso 1 1 calc R . . . .
C40 C 0.63677(16) 0.6896(3) 0.81686(15) 0.0352(5) Uani 1 1 d . . . . .
H40 H 0.6405 0.6027 0.8003 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9039(17) . ?
Cu1 O2 1.8893(16) . ?
Cu1 N1 2.0072(19) . ?
Cu1 N2 1.9954(18) . ?
O1 C7 1.305(3) . ?
O2 C27 1.310(3) . ?
N1 C1 1.297(3) . ?
N1 C8 1.488(3) . ?
N2 C21 1.289(3) . ?
N2 C28 1.499(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.442(3) . ?
C2 C3 1.414(3) . ?
C2 C7 1.417(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.409(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.524(3) . ?
C8 C15 1.523(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.397(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C20 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.437(3) . ?
C22 C23 1.408(3) . ?
C22 C27 1.414(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.410(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.526(3) . ?
C28 C35 1.517(3) . ?
C29 C30 1.397(4) . ?
C29 C34 1.391(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(3) . ?
C35 C40 1.378(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 90.96(7) . . ?
O1 Cu1 N2 90.41(7) . . ?
O2 Cu1 O1 165.34(8) . . ?
O2 Cu1 N1 88.86(7) . . ?
O2 Cu1 N2 93.30(7) . . ?
N2 Cu1 N1 166.03(8) . . ?
C7 O1 Cu1 126.78(15) . . ?
C27 O2 Cu1 128.71(14) . . ?
C1 N1 Cu1 123.21(16) . . ?
C1 N1 C8 119.01(18) . . ?
C8 N1 Cu1 117.70(14) . . ?
C21 N2 Cu1 123.47(15) . . ?
C21 N2 C28 119.07(18) . . ?
C28 N2 Cu1 117.29(14) . . ?
N1 C1 H1 117.1 . . ?
N1 C1 C2 125.8(2) . . ?
C2 C1 H1 117.1 . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 119.5(2) . . ?
C7 C2 C1 122.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
O1 C7 C2 123.6(2) . . ?
O1 C7 C6 118.8(2) . . ?
C6 C7 C2 117.6(2) . . ?
N1 C8 H8 105.8 . . ?
N1 C8 C9 110.53(18) . . ?
N1 C8 C15 114.07(17) . . ?
C9 C8 H8 105.8 . . ?
C15 C8 H8 105.8 . . ?
C15 C8 C9 114.02(18) . . ?
C10 C9 C8 123.1(2) . . ?
C10 C9 C14 118.3(2) . . ?
C14 C9 C8 118.6(2) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C8 123.2(2) . . ?
C20 C15 C8 118.1(2) . . ?
C20 C15 C16 118.7(2) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
N2 C21 H21 116.5 . . ?
N2 C21 C22 126.9(2) . . ?
C22 C21 H21 116.5 . . ?
C23 C22 C21 117.29(19) . . ?
C23 C22 C27 119.4(2) . . ?
C27 C22 C21 123.3(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.1(2) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(2) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
O2 C27 C22 123.7(2) . . ?
O2 C27 C26 118.69(19) . . ?
C26 C27 C22 117.6(2) . . ?
N2 C28 H28 106.5 . . ?
N2 C28 C29 114.25(18) . . ?
N2 C28 C35 110.28(18) . . ?
C29 C28 H28 106.5 . . ?
C35 C28 H28 106.5 . . ?
C35 C28 C29 112.33(18) . . ?
C30 C29 C28 119.7(2) . . ?
C34 C29 C28 121.9(2) . . ?
C34 C29 C30 118.4(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C28 118.3(2) . . ?
C40 C35 C28 122.9(2) . . ?
C40 C35 C36 118.8(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.7(2) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 C2 20.9(3) . . . . ?
Cu1 O1 C7 C6 -158.88(18) . . . . ?
Cu1 O2 C27 C22 7.1(3) . . . . ?
Cu1 O2 C27 C26 -173.68(16) . . . . ?
Cu1 N1 C1 C2 -7.5(3) . . . . ?
Cu1 N1 C8 C9 76.99(19) . . . . ?
Cu1 N1 C8 C15 -152.97(15) . . . . ?
Cu1 N2 C21 C22 -2.5(3) . . . . ?
Cu1 N2 C28 C29 -169.53(15) . . . . ?
Cu1 N2 C28 C35 62.8(2) . . . . ?
O1 Cu1 O2 C27 96.0(3) . . . . ?
N1 Cu1 O2 C27 -174.56(19) . . . . ?
N1 C1 C2 C3 173.3(2) . . . . ?
N1 C1 C2 C7 -10.2(4) . . . . ?
N1 C8 C9 C10 14.7(3) . . . . ?
N1 C8 C9 C14 -164.28(19) . . . . ?
N1 C8 C15 C16 -100.5(2) . . . . ?
N1 C8 C15 C20 78.4(3) . . . . ?
N2 Cu1 O2 C27 -8.38(19) . . . . ?
N2 C21 C22 C23 179.2(2) . . . . ?
N2 C21 C22 C27 -1.4(4) . . . . ?
N2 C28 C29 C30 89.3(3) . . . . ?
N2 C28 C29 C34 -90.0(3) . . . . ?
N2 C28 C35 C36 -146.1(2) . . . . ?
N2 C28 C35 C40 36.5(3) . . . . ?
C1 N1 C8 C9 -106.2(2) . . . . ?
C1 N1 C8 C15 23.9(3) . . . . ?
C1 C2 C3 C4 177.2(2) . . . . ?
C1 C2 C7 O1 3.8(4) . . . . ?
C1 C2 C7 C6 -176.4(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C2 C7 O1 -179.7(2) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 O1 178.9(2) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C7 C2 C3 C4 0.6(4) . . . . ?
C8 N1 C1 C2 175.9(2) . . . . ?
C8 C9 C10 C11 -179.0(2) . . . . ?
C8 C9 C14 C13 179.2(2) . . . . ?
C8 C15 C16 C17 179.5(2) . . . . ?
C8 C15 C20 C19 -179.3(2) . . . . ?
C9 C8 C15 C16 27.8(3) . . . . ?
C9 C8 C15 C20 -153.4(2) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C9 C14 C13 0.2(3) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C14 C9 C10 C11 -0.1(4) . . . . ?
C15 C8 C9 C10 -115.4(2) . . . . ?
C15 C8 C9 C14 65.7(3) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C21 N2 C28 C29 5.9(3) . . . . ?
C21 N2 C28 C35 -121.7(2) . . . . ?
C21 C22 C23 C24 179.3(2) . . . . ?
C21 C22 C27 O2 -0.8(3) . . . . ?
C21 C22 C27 C26 180.0(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C22 C27 O2 178.6(2) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 O2 -178.2(2) . . . . ?
C25 C26 C27 C22 1.0(3) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C28 N2 C21 C22 -177.6(2) . . . . ?
C28 C29 C30 C31 -178.0(2) . . . . ?
C28 C29 C34 C33 179.7(2) . . . . ?
C28 C35 C36 C37 -176.5(2) . . . . ?
C28 C35 C40 C39 176.2(2) . . . . ?
C29 C28 C35 C36 85.2(3) . . . . ?
C29 C28 C35 C40 -92.2(3) . . . . ?
C29 C30 C31 C32 -2.1(4) . . . . ?
C30 C29 C34 C33 0.4(4) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C29 -1.3(4) . . . . ?
C34 C29 C30 C31 1.2(4) . . . . ?
C35 C28 C29 C30 -144.1(2) . . . . ?
C35 C28 C29 C34 36.6(3) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C35 C40 C39 -1.1(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C38 C39 C40 C35 0.5(4) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?

_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_comp_5a
_database_code_depnum_ccdc_archive 'CCDC 1845027'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C17 H26 Cu N2 O2)'
_chemical_formula_sum            'C34 H52 Cu2 N4 O4'
_chemical_formula_weight         707.87
_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 0.0150 0.0070 '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'
Cu Cu -2.9170 3.6940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   10.494(2)
_cell_length_b                   11.150(2)
_cell_length_c                   15.860(3)
_cell_angle_alpha                90.01(3)
_cell_angle_beta                 106.50(3)
_cell_angle_gamma                104.32(3)
_cell_volume                     1719.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    125
_cell_measurement_theta_max      58.303
_cell_measurement_theta_min      2.532
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1564 before and 0.1038 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1591 before and 0.1049 after correction.
 The Ratio of minimum to maximum transmission is 0.49.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 74452 reflections, Rint = 0.1137
 (42066 with I > 3sig(I), Rint = 0.1022)
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.751531
_exptl_transmission_factor_min   0.369379
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7348
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.513
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4913
_reflns_number_total             7348
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      1.055
_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)+(0.1780P)²+5.0450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3292
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.397(3)
 0.603(3)
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 Ternary CH refined with riding coordinates:
 C8(H8), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.56842(13) 0.47426(10) 0.43299(8) 0.0345(4) Uani 1 1 d . . . . .
Cu2 Cu 0.56713(13) 0.97345(10) 0.09256(8) 0.0362(4) Uani 1 1 d . . . . .
O1 O 0.6649(6) 0.5828(5) 0.3650(4) 0.0420(14) Uani 1 1 d . . . . .
O2 O 0.4797(6) 0.3856(5) 0.5169(4) 0.0366(13) Uani 1 1 d . . . . .
O3 O 0.6645(6) 1.0814(5) 0.1966(4) 0.0428(14) Uani 1 1 d . . . . .
O4 O 0.4814(6) 0.8864(5) -0.0239(4) 0.0413(14) Uani 1 1 d . . . . .
N1 N 0.5273(7) 0.3274(6) 0.3490(5) 0.0364(15) Uani 1 1 d . . . . .
N2 N 0.7659(8) 0.4662(7) 0.5434(5) 0.0435(17) Uani 1 1 d . . . . .
N3 N 0.5257(7) 0.8255(6) 0.1593(4) 0.0349(15) Uani 1 1 d . . . . .
N4 N 0.7656(9) 0.9668(7) 0.0574(6) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.5906(9) 0.3241(7) 0.2913(5) 0.0330(17) Uani 1 1 d . . . . .
H1 H 0.5709 0.2489 0.2588 0.040 Uiso 1 1 calc R . . . .
C2 C 0.6901(9) 0.4271(8) 0.2724(6) 0.0378(19) Uani 1 1 d . . . . .
C3 C 0.7573(10) 0.4007(8) 0.2109(6) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.7350 0.3200 0.1859 0.054 Uiso 1 1 calc R . . . .
C4 C 0.8532(11) 0.4899(8) 0.1875(7) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.8931 0.4712 0.1455 0.062 Uiso 1 1 calc R . . . .
C5 C 0.8910(10) 0.6117(8) 0.2283(7) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.9593 0.6728 0.2151 0.057 Uiso 1 1 calc R . . . .
C6 C 0.8271(9) 0.6397(8) 0.2875(6) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.8509 0.7206 0.3123 0.049 Uiso 1 1 calc R . . . .
C7 C 0.7270(10) 0.5496(7) 0.3114(6) 0.0395(19) Uani 1 1 d . . . . .
C8 C 0.4186(9) 0.2134(7) 0.3534(6) 0.0359(18) Uani 1 1 d . . . . .
H8 H 0.4006 0.2212 0.4102 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4565(10) 0.0905(8) 0.3489(7) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.4725 0.0778 0.2927 0.059 Uiso 1 1 calc R . . . .
H9B H 0.5405 0.0926 0.3953 0.059 Uiso 1 1 calc R . . . .
C10 C 0.3415(11) -0.0154(9) 0.3596(8) 0.058(3) Uani 1 1 d . . . . .
H10A H 0.3323 -0.0067 0.4183 0.069 Uiso 1 1 calc R . . . .
H10B H 0.3648 -0.0933 0.3536 0.069 Uiso 1 1 calc R . . . .
C11 C 0.2049(11) -0.0188(9) 0.2916(7) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.2098 -0.0400 0.2335 0.069 Uiso 1 1 calc R . . . .
H11B H 0.1328 -0.0829 0.3041 0.069 Uiso 1 1 calc R . . . .
C12 C 0.1685(10) 0.1043(9) 0.2915(9) 0.059(3) Uani 1 1 d . . . . .
H12A H 0.1487 0.1192 0.3461 0.071 Uiso 1 1 calc R . . . .
H12B H 0.0865 0.1011 0.2431 0.071 Uiso 1 1 calc R . . . .
C13 C 0.2856(9) 0.2104(8) 0.2820(6) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.2986 0.2005 0.2245 0.053 Uiso 1 1 calc R . . . .
H13B H 0.2619 0.2886 0.2860 0.053 Uiso 1 1 calc R . . . .
C14 C 0.5692(9) 0.3272(7) 0.5741(6) 0.0391(19) Uani 1 1 d . . . . .
H14A H 0.5791 0.2575 0.5421 0.047 Uiso 1 1 calc R . . . .
H14B H 0.5306 0.2953 0.6209 0.047 Uiso 1 1 calc R . . . .
C15 C 0.7075(9) 0.4149(8) 0.6134(5) 0.0360(18) Uani 1 1 d . . . . .
H15A H 0.6989 0.4818 0.6488 0.043 Uiso 1 1 calc R . . . .
H15B H 0.7683 0.3715 0.6516 0.043 Uiso 1 1 calc R . . . .
C16 C 0.8356(10) 0.3836(9) 0.5156(7) 0.052(2) Uani 1 1 d . . . . .
H16A H 0.7754 0.3014 0.5022 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.9169 0.3824 0.5621 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.8606 0.4123 0.4640 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.8570(11) 0.5906(9) 0.5688(8) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.8909 0.6209 0.5206 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.9330 0.5878 0.6190 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.8072 0.6449 0.5836 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.5859(9) 0.8227(7) 0.2416(5) 0.0339(18) Uani 1 1 d . . . . .
H18 H 0.5639 0.7475 0.2663 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6839(9) 0.9238(7) 0.2994(6) 0.0366(18) Uani 1 1 d . . . . .
C20 C 0.7424(9) 0.8975(8) 0.3870(6) 0.0393(19) Uani 1 1 d . . . . .
H20 H 0.7186 0.8168 0.4034 0.047 Uiso 1 1 calc R . . . .
C21 C 0.8338(10) 0.9886(9) 0.4486(6) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.8669 0.9713 0.5070 0.055 Uiso 1 1 calc R . . . .
C22 C 0.8762(9) 1.1079(8) 0.4220(6) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.9433 1.1682 0.4622 0.052 Uiso 1 1 calc R . . . .
C23 C 0.8215(9) 1.1373(8) 0.3389(6) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.8503 1.2180 0.3237 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7194(9) 1.0461(8) 0.2734(6) 0.0374(19) Uani 1 1 d . . . . .
C25 C 0.4158(9) 0.7114(7) 0.1137(6) 0.0381(19) Uani 1 1 d . . . . .
H25 H 0.3977 0.7185 0.0501 0.046 Uiso 1 1 calc R . . . .
C26 C 0.2820(9) 0.7081(8) 0.1360(6) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.2958 0.6991 0.1986 0.053 Uiso 1 1 calc R . . . .
H26B H 0.2570 0.7856 0.1224 0.053 Uiso 1 1 calc R . . . .
C27 C 0.1666(10) 0.6005(9) 0.0834(7) 0.054(3) Uani 1 1 d . . . . .
H27A H 0.0840 0.5973 0.1003 0.065 Uiso 1 1 calc R . . . .
H27B H 0.1472 0.6140 0.0211 0.065 Uiso 1 1 calc R . . . .
C28 C 0.2035(12) 0.4791(9) 0.0985(8) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.1304 0.4137 0.0608 0.077 Uiso 1 1 calc R . . . .
H28B H 0.2112 0.4607 0.1593 0.077 Uiso 1 1 calc R . . . .
C29 C 0.3367(13) 0.4805(8) 0.0799(9) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.3256 0.4880 0.0175 0.079 Uiso 1 1 calc R . . . .
H29B H 0.3602 0.4028 0.0950 0.079 Uiso 1 1 calc R . . . .
C30 C 0.4552(11) 0.5903(8) 0.1339(7) 0.054(3) Uani 1 1 d . . . . .
H30A H 0.4723 0.5792 0.1964 0.065 Uiso 1 1 calc R . . . .
H30B H 0.5389 0.5921 0.1187 0.065 Uiso 1 1 calc R . . . .
C31 C 0.5708(11) 0.8267(8) -0.0491(6) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.5321 0.7962 -0.1106 0.058 Uiso 1 1 calc R . . . .
H31B H 0.5806 0.7564 -0.0141 0.058 Uiso 1 1 calc R . . . .
C32 C 0.7109(10) 0.9171(8) -0.0353(7) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.7732 0.8749 -0.0499 0.052 Uiso 1 1 calc R . . . .
H32B H 0.7024 0.9844 -0.0735 0.052 Uiso 1 1 calc R . . . .
C33 C 0.8574(11) 1.0926(10) 0.0668(8) 0.062(3) Uani 1 1 d . . . . .
H33A H 0.8075 1.1471 0.0336 0.092 Uiso 1 1 calc GR . . . .
H33B H 0.9334 1.0903 0.0450 0.092 Uiso 1 1 calc GR . . . .
H33C H 0.8913 1.1225 0.1279 0.092 Uiso 1 1 calc GR . . . .
C34 C 0.8397(11) 0.8875(10) 0.1147(7) 0.053(2) Uani 1 1 d . . . . .
H34A H 0.8666 0.9206 0.1749 0.079 Uiso 1 1 calc GR . . . .
H34B H 0.9201 0.8851 0.0980 0.079 Uiso 1 1 calc GR . . . .
H34C H 0.7809 0.8051 0.1088 0.079 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 Cu1 3.009(2) 2_666 ?
Cu1 O1 1.915(6) . ?
Cu1 O2 1.987(5) 2_666 ?
Cu1 O2 1.965(5) . ?
Cu1 N1 1.992(7) . ?
Cu1 N2 2.324(8) . ?
Cu2 Cu2 3.003(3) 2_675 ?
Cu2 O3 1.911(6) . ?
Cu2 O4 1.946(6) . ?
Cu2 O4 1.991(6) 2_675 ?
Cu2 N3 1.985(7) . ?
Cu2 N4 2.322(9) . ?
O1 C7 1.311(10) . ?
O2 Cu1 1.987(5) 2_666 ?
O2 C14 1.396(10) . ?
O3 C24 1.297(10) . ?
O4 Cu2 1.991(6) 2_675 ?
O4 C31 1.415(11) . ?
N1 C1 1.279(10) . ?
N1 C8 1.500(10) . ?
N2 C15 1.466(11) . ?
N2 C16 1.447(11) . ?
N2 C17 1.458(12) . ?
N3 C18 1.282(11) . ?
N3 C25 1.507(11) . ?
N4 C32 1.469(13) . ?
N4 C33 1.473(13) . ?
N4 C34 1.467(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.444(11) . ?
C2 C3 1.425(12) . ?
C2 C7 1.415(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(12) . ?
C8 H8 0.9800 . ?
C8 C9 1.525(11) . ?
C8 C13 1.520(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.521(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.512(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.495(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.435(12) . ?
C19 C20 1.414(12) . ?
C19 C24 1.416(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.400(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.356(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.446(13) . ?
C25 H25 0.9800 . ?
C25 C26 1.534(12) . ?
C25 C30 1.517(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.520(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.498(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.505(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.556(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.520(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 131.48(17) . 2_666 ?
O1 Cu1 O2 91.5(2) . 2_666 ?
O1 Cu1 O2 170.8(2) . . ?
O1 Cu1 N1 92.9(3) . . ?
O1 Cu1 N2 94.7(3) . . ?
O2 Cu1 Cu1 40.68(16) . 2_666 ?
O2 Cu1 Cu1 40.16(15) 2_666 2_666 ?
O2 Cu1 O2 80.8(2) . 2_666 ?
O2 Cu1 N1 96.2(3) . . ?
O2 Cu1 N1 153.2(3) 2_666 . ?
O2 Cu1 N2 100.3(3) 2_666 . ?
O2 Cu1 N2 81.8(3) . . ?
N1 Cu1 Cu1 131.3(2) . 2_666 ?
N1 Cu1 N2 105.7(3) . . ?
N2 Cu1 Cu1 91.4(2) . 2_666 ?
O3 Cu2 Cu2 131.34(18) . 2_675 ?
O3 Cu2 O4 91.9(2) . 2_675 ?
O3 Cu2 O4 170.3(2) . . ?
O3 Cu2 N3 93.6(3) . . ?
O3 Cu2 N4 93.8(3) . . ?
O4 Cu2 Cu2 39.74(17) 2_675 2_675 ?
O4 Cu2 Cu2 40.85(16) . 2_675 ?
O4 Cu2 O4 80.6(2) . 2_675 ?
O4 Cu2 N3 95.9(3) . . ?
O4 Cu2 N4 81.6(3) . . ?
O4 Cu2 N4 100.2(3) 2_675 . ?
N3 Cu2 Cu2 131.2(2) . 2_675 ?
N3 Cu2 O4 153.3(3) . 2_675 ?
N3 Cu2 N4 105.5(3) . . ?
N4 Cu2 Cu2 91.3(2) . 2_675 ?
C7 O1 Cu1 125.9(5) . . ?
Cu1 O2 Cu1 99.2(2) . 2_666 ?
C14 O2 Cu1 110.1(5) . . ?
C14 O2 Cu1 117.9(5) . 2_666 ?
C24 O3 Cu2 125.2(5) . . ?
Cu2 O4 Cu2 99.4(2) . 2_675 ?
C31 O4 Cu2 117.4(5) . 2_675 ?
C31 O4 Cu2 111.4(5) . . ?
C1 N1 Cu1 123.3(6) . . ?
C1 N1 C8 117.5(7) . . ?
C8 N1 Cu1 119.2(5) . . ?
C15 N2 Cu1 101.1(5) . . ?
C16 N2 Cu1 111.1(6) . . ?
C16 N2 C15 110.9(7) . . ?
C16 N2 C17 110.9(8) . . ?
C17 N2 Cu1 110.0(6) . . ?
C17 N2 C15 112.5(8) . . ?
C18 N3 Cu2 123.0(6) . . ?
C18 N3 C25 117.2(7) . . ?
C25 N3 Cu2 119.7(5) . . ?
C32 N4 Cu2 102.2(6) . . ?
C32 N4 C33 111.5(8) . . ?
C33 N4 Cu2 110.2(6) . . ?
C34 N4 Cu2 111.2(6) . . ?
C34 N4 C32 112.9(8) . . ?
C34 N4 C33 108.8(8) . . ?
N1 C1 H1 117.2 . . ?
N1 C1 C2 125.6(8) . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C1 116.4(8) . . ?
C7 C2 C1 125.1(8) . . ?
C7 C2 C3 118.4(8) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(8) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(8) . . ?
C7 C6 H6 119.1 . . ?
O1 C7 C2 122.1(8) . . ?
O1 C7 C6 119.2(7) . . ?
C6 C7 C2 118.7(8) . . ?
N1 C8 H8 107.0 . . ?
N1 C8 C9 115.7(7) . . ?
N1 C8 C13 109.7(6) . . ?
C9 C8 H8 107.0 . . ?
C13 C8 H8 107.0 . . ?
C13 C8 C9 110.2(7) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 110.1(8) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.0(9) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.0(9) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.2(8) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C8 C13 C12 111.0(8) . . ?
C8 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
O2 C14 H14A 109.4 . . ?
O2 C14 H14B 109.4 . . ?
O2 C14 C15 111.3(6) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
N2 C15 C14 110.1(7) . . ?
N2 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18 116.7 . . ?
N3 C18 C19 126.6(7) . . ?
C19 C18 H18 116.7 . . ?
C20 C19 C18 116.7(7) . . ?
C20 C19 C24 120.0(8) . . ?
C24 C19 C18 123.3(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(8) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(9) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(8) . . ?
C24 C23 H23 119.3 . . ?
O3 C24 C19 124.6(8) . . ?
O3 C24 C23 118.7(7) . . ?
C19 C24 C23 116.6(8) . . ?
N3 C25 H25 107.4 . . ?
N3 C25 C26 109.9(7) . . ?
N3 C25 C30 114.4(7) . . ?
C26 C25 H25 107.4 . . ?
C30 C25 H25 107.4 . . ?
C30 C25 C26 110.0(7) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.3(7) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.6(9) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C27 C28 C29 112.2(9) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.0(9) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 C29 109.5(8) . . ?
C25 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O4 C31 H31A 109.6 . . ?
O4 C31 H31B 109.6 . . ?
O4 C31 C32 110.1(7) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
N4 C32 C31 109.1(7) . . ?
N4 C32 H32A 109.9 . . ?
N4 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.397(3)
2 0.603(3)

_vrf_DIFMX02_comp_5a             
;
RESPONSE:
Non-merohedral twinning: Two domains, 0.6:0.4, solved by CELLNOW and 
refinement
of both domains via HKLF 5. Rint for the HKLF 4 file 11.4% (Rsigma = 6.1%).
The maximum residual electron density of 2.2 e-/Ang^3 is found closest 
(2.7 Ang) 
to C3 (C29 2nd molecule) in the cyclohexyl ring. There is no indication 
of disorder. 
Density too low for disordered solvent or water. Most likely artefact 
due to 
twinning. 
;

_vrf_PLAT082_comp_5a             
;
RESPONSE:
see comment DIFMX02
;

_vrf_PLAT084_comp_5a             
;
RESPONSE:
see comment DIFMX02
;

_vrf_PLAT097_comp_5a             
;
RESPONSE:
see comment DIFMX02
;

_vrf_PLAT234_comp_5a             
;
RESPONSE:
Most likely due to whole group wagging vibration of the aminoethoxide 
ligand.
;

_vrf_PLAT341_comp_5a             
;
RESPONSE:
see comment DIFMX02
;
####################################################################### 
# 
# 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_comp_4c
_database_code_depnum_ccdc_archive 'CCDC 1845044'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cu N2 O2'
_chemical_formula_sum            'C28 H24 Cu N2 O2'
_chemical_formula_weight         484.03
_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 0.0150 0.0070 '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'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   10.1218(3)
_cell_length_b                   9.0847(2)
_cell_length_c                   12.4074(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.0420(10)
_cell_angle_gamma                90
_cell_volume                     1090.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.58
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    5.555
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1027 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.8667. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27675
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.690
_diffrn_reflns_theta_min         4.331
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2158
_reflns_number_total             2492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.068
_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)+(0.1878P)²+1.2383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C5(H5), C4(H4), C3(H3), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.5000 1.0000 0.5000 0.0292(3) Uani 1 2 d S T P . .
O1 O 0.5238(3) 0.9654(4) 0.3570(2) 0.0326(7) Uani 1 1 d . . . . .
N1 N 0.3281(3) 0.8675(4) 0.4569(3) 0.0284(7) Uani 1 1 d . . . . .
C1 C 0.2695(4) 0.8158(5) 0.3584(4) 0.0318(9) Uani 1 1 d . . . . .
H1 H 0.1870 0.7609 0.3491 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3170(4) 0.8334(4) 0.2600(3) 0.0265(8) Uani 1 1 d . . . . .
C7 C 0.4411(4) 0.9061(4) 0.2641(3) 0.0260(8) Uani 1 1 d . . . . .
C6 C 0.4800(4) 0.9169(4) 0.1641(3) 0.0279(8) Uani 1 1 d . . . . .
H6 H 0.5635 0.9658 0.1656 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3995(5) 0.8581(4) 0.0648(3) 0.0315(9) Uani 1 1 d . . . . .
H5 H 0.4271 0.8688 -0.0017 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2783(5) 0.7831(4) 0.0597(3) 0.0330(9) Uani 1 1 d . . . . .
H4 H 0.2243 0.7409 -0.0091 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2372(4) 0.7706(5) 0.1560(4) 0.0320(9) Uani 1 1 d . . . . .
H3 H 0.1544 0.7193 0.1529 0.038 Uiso 1 1 calc R . . . .
C8 C 0.2583(4) 0.8325(4) 0.5428(3) 0.0256(8) Uani 1 1 d . . . . .
H8A H 0.1629 0.7993 0.5044 0.031 Uiso 1 1 calc R . . . .
H8B H 0.2521 0.9232 0.5853 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3313(3) 0.7151(4) 0.6246(3) 0.0207(7) Uani 1 1 d . . . . .
C10 C 0.3364(4) 0.7255(4) 0.7376(3) 0.0244(7) Uani 1 1 d . . . . .
H10 H 0.2967 0.8086 0.7628 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3985(4) 0.6168(4) 0.8139(3) 0.0273(8) Uani 1 1 d . . . . .
H11 H 0.4001 0.6251 0.8906 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4586(5) 0.4953(4) 0.7784(4) 0.0306(10) Uani 1 1 d . . . . .
H12 H 0.5027 0.4214 0.8308 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4533(5) 0.4834(4) 0.6663(4) 0.0330(10) Uani 1 1 d . . . . .
H13 H 0.4935 0.4003 0.6415 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3897(4) 0.5916(4) 0.5893(3) 0.0274(8) Uani 1 1 d . . . . .
H14 H 0.3859 0.5816 0.5122 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.885(3) 3_676 ?
Cu1 O1 1.885(3) . ?
Cu1 N1 2.053(4) 3_676 ?
Cu1 N1 2.053(4) . ?
O1 C7 1.324(5) . ?
N1 C1 1.281(6) . ?
N1 C8 1.476(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.447(5) . ?
C2 C7 1.406(6) . ?
C2 C3 1.425(6) . ?
C7 C6 1.411(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.509(5) . ?
C9 C10 1.390(5) . ?
C9 C14 1.397(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 3_676 . ?
O1 Cu1 N1 89.38(14) . . ?
O1 Cu1 N1 90.62(14) 3_676 . ?
O1 Cu1 N1 89.38(14) 3_676 3_676 ?
O1 Cu1 N1 90.62(14) . 3_676 ?
N1 Cu1 N1 180.0 3_676 . ?
C7 O1 Cu1 131.6(3) . . ?
C1 N1 Cu1 125.7(3) . . ?
C1 N1 C8 115.1(3) . . ?
C8 N1 Cu1 119.1(3) . . ?
N1 C1 H1 117.0 . . ?
N1 C1 C2 126.1(4) . . ?
C2 C1 H1 117.0 . . ?
C7 C2 C1 122.4(4) . . ?
C7 C2 C3 119.0(3) . . ?
C3 C2 C1 118.6(4) . . ?
O1 C7 C2 123.6(3) . . ?
O1 C7 C6 118.0(4) . . ?
C2 C7 C6 118.5(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.2(3) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 C14 118.5(3) . . ?
C14 C9 C8 121.7(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 C2 -10.1(6) . . . . ?
Cu1 O1 C7 C6 169.9(3) . . . . ?
Cu1 N1 C1 C2 3.8(6) . . . . ?
Cu1 N1 C8 C9 -78.3(4) . . . . ?
O1 C7 C6 C5 180.0(4) . . . . ?
N1 Cu1 O1 C7 12.7(4) . . . . ?
N1 Cu1 O1 C7 -167.3(4) 3_676 . . . ?
N1 C1 C2 C7 3.2(6) . . . . ?
N1 C1 C2 C3 -178.8(4) . . . . ?
N1 C8 C9 C10 142.5(4) . . . . ?
N1 C8 C9 C14 -40.2(5) . . . . ?
C1 N1 C8 C9 105.0(4) . . . . ?
C1 C2 C7 O1 -0.6(6) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C7 C6 C5 -0.1(5) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
C7 C6 C5 C4 -1.4(6) . . . . ?
C6 C5 C4 C3 1.4(6) . . . . ?
C5 C4 C3 C2 0.0(6) . . . . ?
C3 C2 C7 O1 -178.6(4) . . . . ?
C3 C2 C7 C6 1.5(5) . . . . ?
C8 N1 C1 C2 -179.6(3) . . . . ?
C8 C9 C10 C11 177.7(3) . . . . ?
C8 C9 C14 C13 -178.4(4) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C9 0.7(7) . . . . ?
C14 C9 C10 C11 0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_DIFMN02_comp_4c             
;
RESPONSE:
Position of the minimum residual electron density coincides with the position
of the copper atom, located on the inversion center. Misassignment of copper
is not possible due to chemical reasons and no disorder is visible. The size 
of the thermal ellipsoid is comparable to those of the other atoms.
;
_vrf_PLAT084_comp_4c             
;
RESPONSE:
The high value of wR2 is due to a weakly diffracting crystal. 32% of reflections
not observed at 0.8 Ang. 
;
_vrf_PLAT906_comp_4c             
;
RESPONSE:
HKL statistics(Fobs-Fcal, Normal probability (OLEX2)) are normal. 
Due to the large number of unobserved reflections, variance analysis 
has several groups for very low intensity reflections. All K values
above 1.2 are for reflections with Fc < 2.1% Fc(max).
;

_vrf_PLAT939_comp_4c             
;
RESPONSE:
HKL statistics(Fobs-Fcal) do not indicate any outlier data.
;
####################################################################### 
# 
# 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_comp_14c
_database_code_depnum_ccdc_archive 'CCDC 1845047'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H28 Cl4 Cu N2 O2'
_chemical_formula_sum            'C40 H28 Cl4 Cu N2 O2'
_chemical_formula_weight         773.98
_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 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7970 3.6880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   8.4189(3)
_cell_length_b                   8.9201(3)
_cell_length_c                   12.4839(4)
_cell_angle_alpha                72.8930(10)
_cell_angle_beta                 72.3310(10)
_cell_angle_gamma                87.6490(10)
_cell_volume                     852.56(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.65
_cell_measurement_theta_min      3.39
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.337
_exptl_absorpt_coefficient_mu    5.553
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.3855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1752 before and 0.0942 after correction. The Ratio of minimum to maximum transmission is 0.5127. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.638
_diffrn_reflns_theta_min         4.518
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3846
_reflns_number_total             3881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.2330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 1.0000 0.5000 0.5000 0.01451(13) Uani 1 2 d S T P . .
Cl1 Cl 0.12354(6) 0.68118(6) 0.63879(5) 0.02615(14) Uani 1 1 d . . . . .
Cl2 Cl 0.71954(6) 0.93700(6) 0.33701(5) 0.02932(15) Uani 1 1 d . . . . .
O1 O 0.85150(17) 0.66167(16) 0.46726(12) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.8214(2) 0.38372(18) 0.64831(13) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.6647(2) 0.4080(2) 0.66756(16) 0.0174(4) Uani 1 1 d . . . . .
H1 H 0.5897 0.3313 0.7306 0.021 Uiso 1 1 calc R . . . .
C2 C 0.5908(2) 0.5390(2) 0.60387(16) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.4158(2) 0.5460(2) 0.64350(17) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.3505 0.4631 0.7071 0.023 Uiso 1 1 calc R . . . .
C4 C 0.3400(2) 0.6721(2) 0.59043(18) 0.0199(4) Uani 1 1 d . . . . .
C5 C 0.4329(3) 0.7949(2) 0.49560(18) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.3793 0.8820 0.4593 0.025 Uiso 1 1 calc R . . . .
C6 C 0.6035(3) 0.7869(2) 0.45602(17) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.6901(2) 0.6601(2) 0.50808(16) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.8661(2) 0.2513(2) 0.73865(16) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.9872 0.2356 0.7044 0.021 Uiso 1 1 calc R . . . .
C9 C 0.8503(3) 0.2939(2) 0.85123(17) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.7590(3) 0.4153(3) 0.88400(19) 0.0270(4) Uani 1 1 d . . . . .
H10 H 0.6997 0.4780 0.8347 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7532(3) 0.4465(3) 0.9882(2) 0.0352(5) Uani 1 1 d . . . . .
H11 H 0.6894 0.5295 1.0094 0.042 Uiso 1 1 calc R . . . .
C12 C 0.8397(4) 0.3577(3) 1.0605(2) 0.0390(6) Uani 1 1 d . . . . .
H12 H 0.8355 0.3791 1.1315 0.047 Uiso 1 1 calc R . . . .
C13 C 0.9324(4) 0.2375(3) 1.0288(2) 0.0402(6) Uani 1 1 d . . . . .
H13 H 0.9925 0.1762 1.0781 0.048 Uiso 1 1 calc R . . . .
C14 C 0.9379(3) 0.2056(3) 0.9248(2) 0.0318(5) Uani 1 1 d . . . . .
H14 H 1.0022 0.1228 0.9038 0.038 Uiso 1 1 calc R . . . .
C15 C 0.7730(3) 0.0981(2) 0.75735(17) 0.0197(4) Uani 1 1 d . . . . .
C16 C 0.8403(3) 0.0110(2) 0.67902(19) 0.0240(4) Uani 1 1 d . . . . .
H16 H 0.9445 0.0447 0.6199 0.029 Uiso 1 1 calc R . . . .
C17 C 0.7556(3) -0.1252(3) 0.6870(2) 0.0288(5) Uani 1 1 d . . . . .
H17 H 0.8026 -0.1838 0.6335 0.035 Uiso 1 1 calc R . . . .
C18 C 0.6040(3) -0.1749(2) 0.7722(2) 0.0293(5) Uani 1 1 d . . . . .
H18 H 0.5458 -0.2666 0.7765 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5359(3) -0.0905(3) 0.8521(2) 0.0300(5) Uani 1 1 d . . . . .
H19 H 0.4320 -0.1250 0.9114 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6217(3) 0.0451(2) 0.84439(18) 0.0248(4) Uani 1 1 d . . . . .
H20 H 0.5760 0.1018 0.8993 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9040(14) 2_766 ?
Cu1 O1 1.9040(14) . ?
Cu1 N1 2.0183(16) 2_766 ?
Cu1 N1 2.0183(16) . ?
Cl1 C4 1.744(2) . ?
Cl2 C6 1.735(2) . ?
O1 C7 1.297(2) . ?
N1 C1 1.288(3) . ?
N1 C8 1.499(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.441(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.415(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(3) . ?
C4 C5 1.399(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(3) . ?
C6 C7 1.422(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.528(3) . ?
C8 C15 1.525(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 C20 1.391(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(3) . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 2_766 . ?
O1 Cu1 N1 89.79(6) . 2_766 ?
O1 Cu1 N1 90.21(6) . . ?
O1 Cu1 N1 90.21(6) 2_766 2_766 ?
O1 Cu1 N1 89.79(6) 2_766 . ?
N1 Cu1 N1 180.0 2_766 . ?
C7 O1 Cu1 129.88(12) . . ?
C1 N1 Cu1 123.64(13) . . ?
C1 N1 C8 116.13(15) . . ?
C8 N1 Cu1 120.01(12) . . ?
N1 C1 H1 116.5 . . ?
N1 C1 C2 127.04(17) . . ?
C2 C1 H1 116.5 . . ?
C3 C2 C1 117.60(17) . . ?
C3 C2 C7 120.85(17) . . ?
C7 C2 C1 121.50(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.03(18) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 Cl1 120.24(16) . . ?
C3 C4 C5 121.20(19) . . ?
C5 C4 Cl1 118.55(15) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.72(18) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 Cl2 119.09(15) . . ?
C5 C6 C7 122.88(18) . . ?
C7 C6 Cl2 118.03(15) . . ?
O1 C7 C2 124.18(17) . . ?
O1 C7 C6 119.51(17) . . ?
C2 C7 C6 116.31(18) . . ?
N1 C8 H8 106.2 . . ?
N1 C8 C9 111.81(15) . . ?
N1 C8 C15 111.10(15) . . ?
C9 C8 H8 106.2 . . ?
C15 C8 H8 106.2 . . ?
C15 C8 C9 114.72(15) . . ?
C10 C9 C8 125.06(18) . . ?
C10 C9 C14 118.0(2) . . ?
C14 C9 C8 116.89(19) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.8(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C8 117.83(18) . . ?
C20 C15 C8 123.40(18) . . ?
C20 C15 C16 118.70(18) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.03(19) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.9(2) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT974_comp_14c            
;
RESPONSE:
All atoms have been assigned correctly and TWIN-ROTMAT does not
indicate any presence of a twinning in the structure.
;
####################################################################### 
# 
# 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_comp_2a
_database_code_depnum_ccdc_archive 'CCDC 1845026'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 Cu2 N4 O4'
_chemical_formula_sum            'C32 H48 Cu2 N4 O4'
_chemical_formula_weight         679.82
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2124(4)
_cell_length_b                   13.4671(6)
_cell_length_c                   11.5479(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.5560(10)
_cell_angle_gamma                90
_cell_volume                     1588.12(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.03
_cell_measurement_theta_min      3.28
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0645 before and 0.0337 after correction. The Ratio of minimum to maximum transmission is 0.8881. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30005
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.076
_diffrn_reflns_theta_min         6.574
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3057
_reflns_number_total             3074
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+1.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0742
_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:
 C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C10(H10), C11(H11), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.41426(2) 0.41351(2) 0.52864(2) 0.01184(9) Uani 1 1 d . . . . .
O2 O 0.52142(10) 0.46105(8) 0.39946(9) 0.0131(2) Uani 1 1 d . . . . .
O1 O 0.30257(11) 0.38835(8) 0.65928(9) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.42363(12) 0.27082(9) 0.48551(11) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.24728(13) 0.48651(10) 0.41747(11) 0.0148(3) Uani 1 1 d . . . . .
C2 C 0.22175(15) 0.31501(12) 0.65958(13) 0.0146(3) Uani 1 1 d . . . . .
C5 C 0.53562(15) 0.23806(11) 0.41641(13) 0.0151(3) Uani 1 1 d . . . . .
H5A H 0.5668 0.2939 0.3714 0.018 Uiso 1 1 calc R . . . .
H5B H 0.5060 0.1874 0.3625 0.018 Uiso 1 1 calc R . . . .
C4 C 0.33621(15) 0.20530(11) 0.51791(13) 0.0143(3) Uani 1 1 d . . . . .
C13 C 0.44407(15) 0.47369(12) 0.29846(13) 0.0162(3) Uani 1 1 d . . . . .
H13A H 0.4182 0.4092 0.2685 0.019 Uiso 1 1 calc R . . . .
H13B H 0.4951 0.5070 0.2396 0.019 Uiso 1 1 calc R . . . .
C3 C 0.23157(15) 0.22982(12) 0.59363(13) 0.0154(3) Uani 1 1 d . . . . .
H3 H 0.1636 0.1842 0.5991 0.018 Uiso 1 1 calc R . . . .
C6 C 0.64932(15) 0.19663(11) 0.48745(13) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.77040(16) 0.18285(12) 0.43357(14) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.7800 0.2008 0.3564 0.021 Uiso 1 1 calc R . . . .
C16 C 0.15920(17) 0.41117(12) 0.36945(15) 0.0196(3) Uani 1 1 d . . . . .
H16A H 0.2086 0.3647 0.3243 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.0944 0.4426 0.3210 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.1167 0.3767 0.4314 0.029 Uiso 1 1 calc GR . . . .
C1 C 0.10945(16) 0.32583(13) 0.74329(14) 0.0188(3) Uani 1 1 d . . . . .
H1A H 0.1412 0.3164 0.8210 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.0437 0.2770 0.7259 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.0723 0.3910 0.7360 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.74399(17) 0.12940(13) 0.66400(14) 0.0204(3) Uani 1 1 d . . . . .
H10 H 0.7347 0.1113 0.7412 0.025 Uiso 1 1 calc R . . . .
C11 C 0.63880(16) 0.17070(12) 0.60353(14) 0.0170(3) Uani 1 1 d . . . . .
H11 H 0.5601 0.1811 0.6414 0.020 Uiso 1 1 calc R . . . .
C8 C 0.87576(16) 0.14295(13) 0.49361(15) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.9556 0.1346 0.4567 0.026 Uiso 1 1 calc R . . . .
C15 C 0.17360(16) 0.55910(13) 0.48550(15) 0.0205(3) Uani 1 1 d . . . . .
H15A H 0.1246 0.5252 0.5440 0.031 Uiso 1 1 calc GR . . . .
H15B H 0.1145 0.5947 0.4354 0.031 Uiso 1 1 calc GR . . . .
H15C H 0.2334 0.6049 0.5216 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.86271(16) 0.11529(13) 0.60911(15) 0.0223(4) Uani 1 1 d . . . . .
H9 H 0.9332 0.0875 0.6492 0.027 Uiso 1 1 calc R . . . .
C14 C 0.32231(16) 0.53478(12) 0.32477(14) 0.0179(3) Uani 1 1 d . . . . .
H14A H 0.3477 0.6011 0.3489 0.022 Uiso 1 1 calc R . . . .
H14B H 0.2682 0.5405 0.2556 0.022 Uiso 1 1 calc R . . . .
C12 C 0.34260(17) 0.09844(12) 0.47739(15) 0.0186(3) Uani 1 1 d . . . . .
H12A H 0.3355 0.0963 0.3945 0.028 Uiso 1 1 calc GR . . . .
H12B H 0.2718 0.0616 0.5106 0.028 Uiso 1 1 calc GR . . . .
H12C H 0.4245 0.0697 0.5014 0.028 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 Cu1 2.9922(4) 3_666 ?
Cu1 O2 1.9658(10) . ?
Cu1 O2 1.9909(11) 3_666 ?
Cu1 O1 1.9300(11) . ?
Cu1 N1 1.9877(13) . ?
Cu1 N2 2.3410(13) . ?
O2 Cu1 1.9909(11) 3_666 ?
O2 C13 1.4126(18) . ?
O1 C2 1.2873(19) . ?
N1 C5 1.4687(19) . ?
N1 C4 1.312(2) . ?
N2 C16 1.462(2) . ?
N2 C15 1.466(2) . ?
N2 C14 1.474(2) . ?
C2 C3 1.381(2) . ?
C2 C1 1.514(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(2) . ?
C4 C3 1.426(2) . ?
C4 C12 1.515(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.524(2) . ?
C3 H3 0.9300 . ?
C6 C7 1.402(2) . ?
C6 C11 1.390(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.392(2) . ?
C10 C9 1.387(2) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.392(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
O2 Cu1 Cu1 40.55(3) 3_666 3_666 ?
O2 Cu1 Cu1 41.18(3) . 3_666 ?
O2 Cu1 O2 81.74(5) . 3_666 ?
O2 Cu1 N1 95.52(5) . . ?
O2 Cu1 N2 96.20(4) 3_666 . ?
O2 Cu1 N2 81.66(5) . . ?
O1 Cu1 Cu1 131.38(4) . 3_666 ?
O1 Cu1 O2 91.04(5) . 3_666 ?
O1 Cu1 O2 171.07(5) . . ?
O1 Cu1 N1 93.23(5) . . ?
O1 Cu1 N2 93.98(5) . . ?
N1 Cu1 Cu1 131.88(4) . 3_666 ?
N1 Cu1 O2 155.27(5) . 3_666 ?
N1 Cu1 N2 107.77(5) . . ?
N2 Cu1 Cu1 88.66(3) . 3_666 ?
Cu1 O2 Cu1 98.26(5) . 3_666 ?
C13 O2 Cu1 114.94(9) . 3_666 ?
C13 O2 Cu1 110.79(9) . . ?
C2 O1 Cu1 121.38(10) . . ?
C5 N1 Cu1 117.78(10) . . ?
C4 N1 Cu1 122.96(11) . . ?
C4 N1 C5 119.24(13) . . ?
C16 N2 Cu1 111.03(10) . . ?
C16 N2 C15 110.43(13) . . ?
C16 N2 C14 110.67(13) . . ?
C15 N2 Cu1 111.16(10) . . ?
C15 N2 C14 111.61(13) . . ?
C14 N2 Cu1 101.68(9) . . ?
O1 C2 C3 125.86(14) . . ?
O1 C2 C1 114.68(14) . . ?
C3 C2 C1 119.44(14) . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
N1 C5 C6 114.30(13) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
N1 C4 C3 122.35(14) . . ?
N1 C4 C12 121.28(14) . . ?
C3 C4 C12 116.37(14) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 C14 110.56(12) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C2 C3 C4 126.11(14) . . ?
C2 C3 H3 116.9 . . ?
C4 C3 H3 116.9 . . ?
C7 C6 C5 118.76(14) . . ?
C11 C6 C5 123.12(14) . . ?
C11 C6 C7 118.12(15) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.95(15) . . ?
C8 C7 H7 119.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.97(15) . . ?
C6 C11 C10 121.18(15) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.19(15) . . ?
C9 C8 H8 119.9 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C9 C8 119.57(16) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C14 C13 109.74(13) . . ?
N2 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C13 C14 -60.14(14) 3_666 . . . ?
Cu1 O2 C13 C14 50.11(14) . . . . ?
Cu1 O1 C2 C3 23.0(2) . . . . ?
Cu1 O1 C2 C1 -158.50(10) . . . . ?
Cu1 N1 C5 C6 94.69(13) . . . . ?
Cu1 N1 C4 C3 -4.4(2) . . . . ?
Cu1 N1 C4 C12 176.39(11) . . . . ?
Cu1 N2 C14 C13 32.53(13) . . . . ?
O2 C13 C14 N2 -56.92(16) . . . . ?
O1 C2 C3 C4 3.5(3) . . . . ?
N1 C5 C6 C7 -166.75(13) . . . . ?
N1 C5 C6 C11 13.9(2) . . . . ?
N1 C4 C3 C2 -13.6(2) . . . . ?
C5 N1 C4 C3 174.22(14) . . . . ?
C5 N1 C4 C12 -5.0(2) . . . . ?
C5 C6 C7 C8 -178.27(15) . . . . ?
C5 C6 C11 C10 177.45(15) . . . . ?
C4 N1 C5 C6 -83.97(17) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C6 C11 C10 -1.9(2) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C16 N2 C14 C13 -85.49(15) . . . . ?
C1 C2 C3 C4 -174.93(15) . . . . ?
C11 C6 C7 C8 1.1(2) . . . . ?
C11 C10 C9 C8 0.2(3) . . . . ?
C15 N2 C14 C13 151.10(13) . . . . ?
C9 C10 C11 C6 1.3(3) . . . . ?
C12 C4 C3 C2 165.64(15) . . . . ?

_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_comp_5c
_database_code_depnum_ccdc_archive 'CCDC 1845051'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H32 Cu N2 O2'
_chemical_formula_sum            'C26 H32 Cu N2 O2'
_chemical_formula_weight         468.07
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   21.3119(6)
_cell_length_b                   9.3432(3)
_cell_length_c                   23.0794(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.2390(10)
_cell_angle_gamma                90
_cell_volume                     4536.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      5.12
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1407 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.7378. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            122428
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.188
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8544
_reflns_number_total             8881
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+2.3024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1001
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21), C34(H34), C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,
 H39B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.25692(2) 0.82950(2) 0.48514(2) 0.02472(8) Uani 1 1 d . . . . .
O1 O 0.22165(5) 0.74183(12) 0.54742(4) 0.0272(2) Uani 1 1 d . . . . .
O2 O 0.29565(5) 0.87534(13) 0.41859(5) 0.0299(2) Uani 1 1 d . . . . .
N1 N 0.16926(6) 0.88045(14) 0.44212(5) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.34003(6) 0.85263(14) 0.54107(5) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.11866(7) 0.87231(16) 0.46580(7) 0.0262(3) Uani 1 1 d . . . . .
H1 H 0.0801 0.9018 0.4422 0.031 Uiso 1 1 calc R . . . .
C2 C 0.11396(7) 0.82313(16) 0.52453(7) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.05459(8) 0.83753(16) 0.54342(7) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.0203 0.8799 0.5178 0.034 Uiso 1 1 calc R . . . .
C4 C 0.04492(8) 0.79188(17) 0.59807(7) 0.0297(3) Uani 1 1 d . . . . .
H4 H 0.0047 0.8030 0.6102 0.036 Uiso 1 1 calc R . . . .
C5 C 0.09569(8) 0.72874(17) 0.63533(7) 0.0295(3) Uani 1 1 d . . . . .
H5 H 0.0897 0.6965 0.6731 0.035 Uiso 1 1 calc R . . . .
C6 C 0.15433(8) 0.71264(17) 0.61812(7) 0.0283(3) Uani 1 1 d . . . . .
H6 H 0.1880 0.6692 0.6442 0.034 Uiso 1 1 calc R . . . .
C7 C 0.16540(7) 0.75969(16) 0.56225(7) 0.0257(3) Uani 1 1 d . . . . .
C8 C 0.16250(7) 0.93292(16) 0.38053(6) 0.0254(3) Uani 1 1 d . . . . .
H8 H 0.1960 0.8837 0.3621 0.030 Uiso 1 1 calc R . . . .
C9 C 0.09885(7) 0.90071(18) 0.34180(7) 0.0285(3) Uani 1 1 d . . . . .
H9A H 0.0643 0.9530 0.3566 0.034 Uiso 1 1 calc R . . . .
H9B H 0.0896 0.7970 0.3428 0.034 Uiso 1 1 calc R . . . .
C10 C 0.10236(8) 0.94741(19) 0.27876(7) 0.0325(3) Uani 1 1 d . . . . .
H10A H 0.1353 0.8906 0.2634 0.039 Uiso 1 1 calc R . . . .
H10B H 0.0610 0.9284 0.2536 0.039 Uiso 1 1 calc R . . . .
C11 C 0.11822(9) 1.1060(2) 0.27602(8) 0.0375(4) Uani 1 1 d . . . . .
H11A H 0.0827 1.1632 0.2868 0.045 Uiso 1 1 calc R . . . .
H11B H 0.1230 1.1315 0.2353 0.045 Uiso 1 1 calc R . . . .
C12 C 0.17936(9) 1.14302(19) 0.31741(8) 0.0362(4) Uani 1 1 d . . . . .
H12A H 0.1859 1.2479 0.3174 0.043 Uiso 1 1 calc R . . . .
H12B H 0.2159 1.0973 0.3031 0.043 Uiso 1 1 calc R . . . .
C13 C 0.17700(8) 1.09267(17) 0.38015(7) 0.0309(3) Uani 1 1 d . . . . .
H13A H 0.2184 1.1118 0.4052 0.037 Uiso 1 1 calc R . . . .
H13B H 0.1437 1.1464 0.3964 0.037 Uiso 1 1 calc R . . . .
C14 C 0.39410(7) 0.86262(17) 0.52346(7) 0.0268(3) Uani 1 1 d . . . . .
H14 H 0.4304 0.8727 0.5530 0.032 Uiso 1 1 calc R . . . .
C15 C 0.40535(7) 0.86003(17) 0.46334(7) 0.0273(3) Uani 1 1 d . . . . .
C16 C 0.46924(8) 0.85513(17) 0.45455(7) 0.0290(3) Uani 1 1 d . . . . .
H16 H 0.5020 0.8579 0.4877 0.035 Uiso 1 1 calc R . . . .
C17 C 0.48569(8) 0.84642(17) 0.39947(7) 0.0306(3) Uani 1 1 d . . . . .
H17 H 0.5290 0.8418 0.3944 0.037 Uiso 1 1 calc R . . . .
C18 C 0.43682(8) 0.84450(17) 0.35093(7) 0.0310(3) Uani 1 1 d . . . . .
H18 H 0.4473 0.8363 0.3126 0.037 Uiso 1 1 calc R . . . .
C19 C 0.37392(8) 0.85422(18) 0.35776(7) 0.0302(3) Uani 1 1 d . . . . .
H19 H 0.3420 0.8551 0.3239 0.036 Uiso 1 1 calc R . . . .
C20 C 0.35568(7) 0.86290(17) 0.41430(7) 0.0271(3) Uani 1 1 d . . . . .
C21 C 0.33817(7) 0.86183(17) 0.60523(6) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.3096 0.7834 0.6148 0.032 Uiso 1 1 calc R . . . .
C22 C 0.30656(8) 1.00336(18) 0.61706(7) 0.0326(4) Uani 1 1 d . . . . .
H22A H 0.2650 1.0114 0.5910 0.039 Uiso 1 1 calc R . . . .
H22B H 0.3336 1.0840 0.6082 0.039 Uiso 1 1 calc R . . . .
C23 C 0.29648(9) 1.0124(2) 0.68124(8) 0.0388(4) Uani 1 1 d . . . . .
H23A H 0.2788 1.1074 0.6886 0.047 Uiso 1 1 calc R . . . .
H23B H 0.2653 0.9388 0.6887 0.047 Uiso 1 1 calc R . . . .
C24 C 0.35881(9) 0.9895(2) 0.72320(8) 0.0379(4) Uani 1 1 d . . . . .
H24A H 0.3880 1.0700 0.7193 0.046 Uiso 1 1 calc R . . . .
H24B H 0.3503 0.9885 0.7641 0.046 Uiso 1 1 calc R . . . .
C25 C 0.39025(8) 0.8494(2) 0.71027(7) 0.0352(4) Uani 1 1 d . . . . .
H25A H 0.3628 0.7683 0.7179 0.042 Uiso 1 1 calc R . . . .
H25B H 0.4314 0.8396 0.7368 0.042 Uiso 1 1 calc R . . . .
C26 C 0.40145(8) 0.84412(18) 0.64622(7) 0.0298(3) Uani 1 1 d . . . . .
H26A H 0.4309 0.9217 0.6391 0.036 Uiso 1 1 calc R . . . .
H26B H 0.4210 0.7514 0.6384 0.036 Uiso 1 1 calc R . . . .
Cu2 Cu 0.25002(2) 0.48768(3) 0.51937(2) 0.02578(8) Uani 1 1 d . . . . .
O3 O 0.24326(5) 0.57820(12) 0.44452(5) 0.0292(2) Uani 1 1 d . . . . .
O4 O 0.25788(5) 0.44769(13) 0.60076(5) 0.0314(2) Uani 1 1 d . . . . .
N3 N 0.15737(6) 0.43522(14) 0.50516(6) 0.0258(3) Uani 1 1 d . . . . .
N4 N 0.34223(6) 0.44918(14) 0.51868(6) 0.0266(3) Uani 1 1 d . . . . .
C27 C 0.12139(8) 0.44358(16) 0.45463(7) 0.0277(3) Uani 1 1 d . . . . .
H27 H 0.0784 0.4146 0.4527 0.033 Uiso 1 1 calc R . . . .
C28 C 0.14050(8) 0.49303(17) 0.40063(7) 0.0291(3) Uani 1 1 d . . . . .
C29 C 0.09605(9) 0.47735(18) 0.34835(7) 0.0328(4) Uani 1 1 d . . . . .
H29 H 0.0556 0.4365 0.3503 0.039 Uiso 1 1 calc R . . . .
C30 C 0.11023(10) 0.52010(19) 0.29471(8) 0.0380(4) Uani 1 1 d . . . . .
H30 H 0.0796 0.5103 0.2602 0.046 Uiso 1 1 calc R . . . .
C31 C 0.16993(9) 0.57776(19) 0.29178(7) 0.0374(4) Uani 1 1 d . . . . .
H31 H 0.1802 0.6055 0.2548 0.045 Uiso 1 1 calc R . . . .
C32 C 0.21433(9) 0.59516(18) 0.34193(7) 0.0338(4) Uani 1 1 d . . . . .
H32 H 0.2548 0.6348 0.3390 0.041 Uiso 1 1 calc R . . . .
C33 C 0.20029(8) 0.55458(17) 0.39781(7) 0.0286(3) Uani 1 1 d . . . . .
C34 C 0.13097(7) 0.37395(17) 0.55530(7) 0.0255(3) Uani 1 1 d . . . . .
H34 H 0.1532 0.4229 0.5914 0.031 Uiso 1 1 calc R . . . .
C35 C 0.05991(7) 0.39381(17) 0.55495(7) 0.0272(3) Uani 1 1 d . . . . .
H35A H 0.0355 0.3413 0.5215 0.033 Uiso 1 1 calc R . . . .
H35B H 0.0487 0.4965 0.5507 0.033 Uiso 1 1 calc R . . . .
C36 C 0.04341(8) 0.33629(17) 0.61288(7) 0.0302(3) Uani 1 1 d . . . . .
H36A H 0.0652 0.3949 0.6458 0.036 Uiso 1 1 calc R . . . .
H36B H -0.0030 0.3450 0.6124 0.036 Uiso 1 1 calc R . . . .
C37 C 0.06310(8) 0.17997(18) 0.62288(7) 0.0309(3) Uani 1 1 d . . . . .
H37A H 0.0367 0.1196 0.5932 0.037 Uiso 1 1 calc R . . . .
H37B H 0.0551 0.1496 0.6621 0.037 Uiso 1 1 calc R . . . .
C38 C 0.13314(8) 0.15621(17) 0.61885(7) 0.0306(3) Uani 1 1 d . . . . .
H38A H 0.1427 0.0525 0.6213 0.037 Uiso 1 1 calc R . . . .
H38B H 0.1599 0.2039 0.6524 0.037 Uiso 1 1 calc R . . . .
C39 C 0.14935(8) 0.21583(17) 0.56136(7) 0.0295(3) Uani 1 1 d . . . . .
H39A H 0.1261 0.1613 0.5278 0.035 Uiso 1 1 calc R . . . .
H39B H 0.1955 0.2051 0.5609 0.035 Uiso 1 1 calc R . . . .
C40 C 0.38380(7) 0.43393(17) 0.56564(7) 0.0282(3) Uani 1 1 d . . . . .
H40 H 0.4265 0.4180 0.5603 0.034 Uiso 1 1 calc R . . . .
C41 C 0.37176(7) 0.43866(17) 0.62548(7) 0.0271(3) Uani 1 1 d . . . . .
C42 C 0.42433(8) 0.42936(18) 0.67105(7) 0.0315(3) Uani 1 1 d . . . . .
H42 H 0.4659 0.4224 0.6613 0.038 Uiso 1 1 calc R . . . .
C43 C 0.41714(8) 0.43003(19) 0.72921(7) 0.0331(3) Uani 1 1 d . . . . .
H43 H 0.4532 0.4248 0.7593 0.040 Uiso 1 1 calc R . . . .
C44 C 0.35562(8) 0.43853(18) 0.74323(7) 0.0322(3) Uani 1 1 d . . . . .
H44 H 0.3500 0.4399 0.7832 0.039 Uiso 1 1 calc R . . . .
C45 C 0.30344(8) 0.44493(18) 0.69984(7) 0.0313(3) Uani 1 1 d . . . . .
H45 H 0.2622 0.4496 0.7105 0.038 Uiso 1 1 calc R . . . .
C46 C 0.30946(7) 0.44475(17) 0.63968(7) 0.0273(3) Uani 1 1 d . . . . .
C47 C 0.36028(8) 0.42448(18) 0.45982(7) 0.0297(3) Uani 1 1 d . . . . .
H47 H 0.3393 0.5007 0.4331 0.036 Uiso 1 1 calc R . . . .
C48 C 0.33086(8) 0.28094(19) 0.43760(7) 0.0321(3) Uani 1 1 d . . . . .
H48A H 0.2845 0.2835 0.4380 0.038 Uiso 1 1 calc R . . . .
H48B H 0.3493 0.2035 0.4643 0.038 Uiso 1 1 calc R . . . .
C49 C 0.34291(8) 0.2487(2) 0.37513(8) 0.0372(4) Uani 1 1 d . . . . .
H49A H 0.3257 0.1529 0.3630 0.045 Uiso 1 1 calc R . . . .
H49B H 0.3204 0.3202 0.3476 0.045 Uiso 1 1 calc R . . . .
C50 C 0.41350(8) 0.2528(2) 0.37195(8) 0.0362(4) Uani 1 1 d . . . . .
H50A H 0.4201 0.2369 0.3309 0.043 Uiso 1 1 calc R . . . .
H50B H 0.4355 0.1753 0.3965 0.043 Uiso 1 1 calc R . . . .
C51 C 0.44164(8) 0.3977(2) 0.39356(8) 0.0362(4) Uani 1 1 d . . . . .
H51A H 0.4218 0.4742 0.3671 0.043 Uiso 1 1 calc R . . . .
H51B H 0.4878 0.3979 0.3923 0.043 Uiso 1 1 calc R . . . .
C52 C 0.43072(8) 0.42881(19) 0.45636(7) 0.0322(3) Uani 1 1 d . . . . .
H52A H 0.4534 0.3568 0.4835 0.039 Uiso 1 1 calc R . . . .
H52B H 0.4480 0.5244 0.4686 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9102(10) . ?
Cu1 O2 1.9054(11) . ?
Cu1 N1 2.0265(13) . ?
Cu1 N2 2.0290(13) . ?
O1 C7 1.3092(18) . ?
O2 C20 1.3042(19) . ?
N1 C1 1.287(2) . ?
N1 C8 1.4886(18) . ?
N2 C14 1.285(2) . ?
N2 C21 1.4900(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.450(2) . ?
C2 C3 1.409(2) . ?
C2 C7 1.416(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.530(2) . ?
C8 C13 1.524(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.531(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.446(2) . ?
C15 C16 1.409(2) . ?
C15 C20 1.420(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.422(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.529(2) . ?
C21 C26 1.527(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.533(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.536(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Cu2 O3 1.9079(11) . ?
Cu2 O4 1.8960(11) . ?
Cu2 N3 2.0096(13) . ?
Cu2 N4 2.0005(13) . ?
O3 C33 1.3163(19) . ?
O4 C46 1.3034(19) . ?
N3 C27 1.291(2) . ?
N3 C34 1.4808(19) . ?
N4 C40 1.293(2) . ?
N4 C47 1.4879(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.448(2) . ?
C28 C29 1.417(2) . ?
C28 C33 1.409(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.421(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.524(2) . ?
C34 C39 1.529(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.533(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.527(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.527(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.529(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.445(2) . ?
C41 C42 1.411(2) . ?
C41 C46 1.419(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.415(2) . ?
C47 H47 1.0000 . ?
C47 C48 1.534(2) . ?
C47 C52 1.517(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.534(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.518(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.531(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.532(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 91.50(5) . . ?
O1 Cu1 N2 88.61(5) . . ?
O2 Cu1 O1 167.59(5) . . ?
O2 Cu1 N1 92.11(5) . . ?
O2 Cu1 N2 92.41(5) . . ?
N1 Cu1 N2 158.23(5) . . ?
C7 O1 Cu1 129.02(10) . . ?
C20 O2 Cu1 126.76(10) . . ?
C1 N1 Cu1 123.18(11) . . ?
C1 N1 C8 117.75(13) . . ?
C8 N1 Cu1 119.05(9) . . ?
C14 N2 Cu1 122.82(10) . . ?
C14 N2 C21 118.57(13) . . ?
C21 N2 Cu1 118.59(9) . . ?
N1 C1 H1 116.4 . . ?
N1 C1 C2 127.16(14) . . ?
C2 C1 H1 116.4 . . ?
C3 C2 C1 117.33(14) . . ?
C3 C2 C7 119.65(14) . . ?
C7 C2 C1 123.01(14) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.82(15) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.58(15) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.05(14) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.27(15) . . ?
C7 C6 H6 119.4 . . ?
O1 C7 C2 122.93(14) . . ?
O1 C7 C6 119.44(14) . . ?
C2 C7 C6 117.62(14) . . ?
N1 C8 H8 106.8 . . ?
N1 C8 C9 115.72(12) . . ?
N1 C8 C13 109.83(12) . . ?
C9 C8 H8 106.8 . . ?
C13 C8 H8 106.8 . . ?
C13 C8 C9 110.55(13) . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C8 C9 C10 108.96(13) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.19(14) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.54(14) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.59(14) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C8 C13 C12 110.10(13) . . ?
C8 C13 H13A 109.6 . . ?
C8 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 H14 116.7 . . ?
N2 C14 C15 126.69(14) . . ?
C15 C14 H14 116.7 . . ?
C16 C15 C14 116.84(14) . . ?
C16 C15 C20 119.97(14) . . ?
C20 C15 C14 123.18(14) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.06(15) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.22(15) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.29(14) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.54(15) . . ?
C20 C19 H19 119.2 . . ?
O2 C20 C15 123.76(14) . . ?
O2 C20 C19 119.39(14) . . ?
C15 C20 C19 116.84(14) . . ?
N2 C21 H21 107.0 . . ?
N2 C21 C22 108.08(13) . . ?
N2 C21 C26 116.60(12) . . ?
C22 C21 H21 107.0 . . ?
C26 C21 H21 107.0 . . ?
C26 C21 C22 110.72(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.76(14) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.24(15) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.18(14) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 110.97(15) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C21 C26 C25 109.55(13) . . ?
C21 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O3 Cu2 N3 91.78(5) . . ?
O3 Cu2 N4 90.22(5) . . ?
O4 Cu2 O3 165.05(5) . . ?
O4 Cu2 N3 92.40(5) . . ?
O4 Cu2 N4 92.40(5) . . ?
N4 Cu2 N3 153.58(5) . . ?
C33 O3 Cu2 127.50(10) . . ?
C46 O4 Cu2 128.14(10) . . ?
C27 N3 Cu2 123.93(11) . . ?
C27 N3 C34 118.96(13) . . ?
C34 N3 Cu2 116.96(10) . . ?
C40 N4 Cu2 123.70(10) . . ?
C40 N4 C47 120.36(13) . . ?
C47 N4 Cu2 115.69(10) . . ?
N3 C27 H27 117.0 . . ?
N3 C27 C28 126.06(15) . . ?
C28 C27 H27 117.0 . . ?
C29 C28 C27 117.28(16) . . ?
C33 C28 C27 123.47(15) . . ?
C33 C28 C29 119.25(15) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.43(17) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.25(17) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.86(16) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.85(17) . . ?
C33 C32 H32 119.6 . . ?
O3 C33 C28 123.09(14) . . ?
O3 C33 C32 118.58(15) . . ?
C28 C33 C32 118.33(15) . . ?
N3 C34 H34 106.6 . . ?
N3 C34 C35 116.78(12) . . ?
N3 C34 C39 108.73(12) . . ?
C35 C34 H34 106.6 . . ?
C35 C34 C39 110.96(13) . . ?
C39 C34 H34 106.6 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C34 C35 C36 108.62(12) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 111.78(13) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C36 C37 C38 112.18(13) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.05(13) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C34 C39 H39A 109.7 . . ?
C34 C39 H39B 109.7 . . ?
C38 C39 C34 109.95(13) . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N4 C40 H40 116.7 . . ?
N4 C40 C41 126.50(14) . . ?
C41 C40 H40 116.7 . . ?
C42 C41 C40 117.95(14) . . ?
C42 C41 C46 119.40(14) . . ?
C46 C41 C40 122.56(14) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.85(15) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.71(15) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.79(15) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.69(15) . . ?
C46 C45 H45 119.2 . . ?
O4 C46 C41 123.95(14) . . ?
O4 C46 C45 118.50(14) . . ?
C45 C46 C41 117.54(14) . . ?
N4 C47 H47 107.3 . . ?
N4 C47 C48 106.81(12) . . ?
N4 C47 C52 116.56(13) . . ?
C48 C47 H47 107.3 . . ?
C52 C47 H47 107.3 . . ?
C52 C47 C48 111.15(13) . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C47 C48 C49 111.40(14) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 C48 110.93(14) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C49 C50 C51 110.22(14) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 C52 111.42(14) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C47 C52 C51 110.28(14) . . ?
C47 C52 H52A 109.6 . . ?
C47 C52 H52B 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 C2 16.5(2) . . . . ?
Cu1 O1 C7 C6 -164.22(11) . . . . ?
Cu1 O2 C20 C15 -22.5(2) . . . . ?
Cu1 O2 C20 C19 158.72(12) . . . . ?
Cu1 N1 C1 C2 -2.1(2) . . . . ?
Cu1 N1 C8 C9 151.25(11) . . . . ?
Cu1 N1 C8 C13 -82.75(14) . . . . ?
Cu1 N2 C14 C15 0.3(2) . . . . ?
Cu1 N2 C21 C22 -68.39(14) . . . . ?
Cu1 N2 C21 C26 166.19(11) . . . . ?
N1 C1 C2 C3 173.47(15) . . . . ?
N1 C1 C2 C7 -7.9(3) . . . . ?
N1 C8 C9 C10 -174.09(13) . . . . ?
N1 C8 C13 C12 172.05(13) . . . . ?
N2 C14 C15 C16 -172.49(15) . . . . ?
N2 C14 C15 C20 7.8(3) . . . . ?
N2 C21 C22 C23 173.79(13) . . . . ?
N2 C21 C26 C25 -177.34(13) . . . . ?
C1 N1 C8 C9 -30.02(19) . . . . ?
C1 N1 C8 C13 95.98(16) . . . . ?
C1 C2 C3 C4 178.90(14) . . . . ?
C1 C2 C7 O1 0.8(2) . . . . ?
C1 C2 C7 C6 -178.41(14) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C2 C7 O1 179.41(14) . . . . ?
C3 C2 C7 C6 0.2(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C5 C6 C7 O1 -179.65(14) . . . . ?
C5 C6 C7 C2 -0.4(2) . . . . ?
C7 C2 C3 C4 0.2(2) . . . . ?
C8 N1 C1 C2 179.27(14) . . . . ?
C8 C9 C10 C11 -58.07(18) . . . . ?
C9 C8 C13 C12 -59.06(17) . . . . ?
C9 C10 C11 C12 55.16(19) . . . . ?
C10 C11 C12 C13 -53.5(2) . . . . ?
C11 C12 C13 C8 55.21(19) . . . . ?
C13 C8 C9 C10 60.28(17) . . . . ?
C14 N2 C21 C22 110.22(16) . . . . ?
C14 N2 C21 C26 -15.2(2) . . . . ?
C14 C15 C16 C17 177.29(15) . . . . ?
C14 C15 C20 O2 3.6(2) . . . . ?
C14 C15 C20 C19 -177.64(15) . . . . ?
C15 C16 C17 C18 0.9(2) . . . . ?
C16 C15 C20 O2 -176.10(15) . . . . ?
C16 C15 C20 C19 2.7(2) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C18 C19 C20 O2 178.40(15) . . . . ?
C18 C19 C20 C15 -0.4(2) . . . . ?
C20 C15 C16 C17 -3.0(2) . . . . ?
C21 N2 C14 C15 -178.26(15) . . . . ?
C21 C22 C23 C24 55.1(2) . . . . ?
C22 C21 C26 C25 58.58(18) . . . . ?
C22 C23 C24 C25 -54.7(2) . . . . ?
C23 C24 C25 C26 56.5(2) . . . . ?
C24 C25 C26 C21 -58.14(19) . . . . ?
C26 C21 C22 C23 -57.38(18) . . . . ?
Cu2 O3 C33 C28 21.7(2) . . . . ?
Cu2 O3 C33 C32 -159.42(11) . . . . ?
Cu2 O4 C46 C41 -15.5(2) . . . . ?
Cu2 O4 C46 C45 165.73(12) . . . . ?
Cu2 N3 C27 C28 -1.0(2) . . . . ?
Cu2 N3 C34 C35 154.15(11) . . . . ?
Cu2 N3 C34 C39 -79.39(13) . . . . ?
Cu2 N4 C40 C41 1.3(2) . . . . ?
Cu2 N4 C47 C48 -68.58(14) . . . . ?
Cu2 N4 C47 C52 166.50(11) . . . . ?
O3 Cu2 O4 C46 -81.3(2) . . . . ?
N3 Cu2 O4 C46 172.58(14) . . . . ?
N3 C27 C28 C29 172.33(15) . . . . ?
N3 C27 C28 C33 -7.5(3) . . . . ?
N3 C34 C35 C36 -174.58(13) . . . . ?
N3 C34 C39 C38 170.02(13) . . . . ?
N4 Cu2 O4 C46 18.57(14) . . . . ?
N4 C40 C41 C42 -175.74(16) . . . . ?
N4 C40 C41 C46 7.6(3) . . . . ?
N4 C47 C48 C49 176.39(14) . . . . ?
N4 C47 C52 C51 178.50(14) . . . . ?
C27 N3 C34 C35 -30.1(2) . . . . ?
C27 N3 C34 C39 96.37(16) . . . . ?
C27 C28 C29 C30 -179.38(15) . . . . ?
C27 C28 C33 O3 -3.0(2) . . . . ?
C27 C28 C33 C32 178.12(14) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C29 C28 C33 O3 177.21(14) . . . . ?
C29 C28 C33 C32 -1.7(2) . . . . ?
C29 C30 C31 C32 -1.3(3) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 O3 -177.49(15) . . . . ?
C31 C32 C33 C28 1.5(2) . . . . ?
C33 C28 C29 C30 0.5(2) . . . . ?
C34 N3 C27 C28 -176.43(14) . . . . ?
C34 C35 C36 C37 -56.60(17) . . . . ?
C35 C34 C39 C38 -60.24(17) . . . . ?
C35 C36 C37 C38 53.99(18) . . . . ?
C36 C37 C38 C39 -52.98(19) . . . . ?
C37 C38 C39 C34 55.56(18) . . . . ?
C39 C34 C35 C36 60.08(16) . . . . ?
C40 N4 C47 C48 105.89(16) . . . . ?
C40 N4 C47 C52 -19.0(2) . . . . ?
C40 C41 C42 C43 -178.64(15) . . . . ?
C40 C41 C46 O4 -0.5(2) . . . . ?
C40 C41 C46 C45 178.27(15) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C42 C41 C46 O4 -177.15(15) . . . . ?
C42 C41 C46 C45 1.6(2) . . . . ?
C42 C43 C44 C45 0.5(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C44 C45 C46 O4 178.44(16) . . . . ?
C44 C45 C46 C41 -0.4(2) . . . . ?
C46 C41 C42 C43 -1.9(2) . . . . ?
C47 N4 C40 C41 -172.68(15) . . . . ?
C47 C48 C49 C50 55.6(2) . . . . ?
C48 C47 C52 C51 55.81(18) . . . . ?
C48 C49 C50 C51 -56.2(2) . . . . ?
C49 C50 C51 C52 57.5(2) . . . . ?
C50 C51 C52 C47 -57.27(19) . . . . ?
C52 C47 C48 C49 -55.46(19) . . . . ?

_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_comp_11b
_database_code_depnum_ccdc_archive 'CCDC 1845028'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H72 Cu2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C72 H88 Cu2 N4 O4'
_chemical_formula_weight         1200.54
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2710(5)
_cell_length_b                   25.1487(10)
_cell_length_c                   11.9113(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.617(2)
_cell_angle_gamma                90
_cell_volume                     3199.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      4.29
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1355 before and 0.0333 after correction. The Ratio of minimum to maximum transmission is 0.8660. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43734
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.174
_diffrn_reflns_theta_min         4.139
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                12019
_reflns_number_total             12091
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.444(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12091
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.108
_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)+(0.0496P)²+0.7289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.556(14)
 0.444(14)
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. Restrained distances
 C67A-C69A \\sim C68A-C70A \\sim C69A-C71A \\sim C70A-C72A \\sim C71A-C67A
\\sim C72A-C68A \\sim C67A-
 C69B \\sim C68B-C70B \\sim C69B-C71B \\sim C70B-C72B \\sim C71B-C67A \\sim
C72B-C68B
 with sigma of 0.02
 C67A-C68A \\sim C68A-C69A \\sim C69A-C70A \\sim C70A-C71A \\sim C71A-C72A
\\sim C72A-C67A \\sim C67B-
 C68B \\sim C68B-C69B \\sim C69B-C70B \\sim C70B-C71B \\sim C71B-C72B \\sim
C72B-C67B
 with sigma of 0.001
 C66A-C72A \\sim C66A-C68A \\sim C66B-C72B \\sim C66B-C68B
 with sigma of 0.02
 C67A-C66A \\sim C67B-C66B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.8A with sigma of 0.02 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C66A, C67A, C68A, C69A, C70A, C71A, C72A, C67B, C66B, C68B, C69B, C70B, C71B,
 C72B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
6. Others
 Sof(C66A)=Sof(H66a)=Sof(H66b)=Sof(H66c)=Sof(C67A)=Sof(C68A)=Sof(H68A)=
 Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=
 Sof(H72A)=1-FVAR(1)
 Sof(C67B)=Sof(C66B)=Sof(H66d)=Sof(H66e)=Sof(H66f)=Sof(C68B)=Sof(H68B)=
 Sof(C69B)=Sof(H69B)=Sof(C70B)=Sof(H70B)=Sof(C71B)=Sof(H71B)=Sof(C72B)=
 Sof(H72B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C47(H47a,H47b), C53(H53a,H53b)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C18(H18), C19(H19), C20(H20), C24(H24), C26(H26),
 C28(H28), C41(H41), C42(H42), C43(H43), C49(H49), C50(H50), C51(H51), C52(H52),
  C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C68A(H68A), C69A(H69A), C70A(H70A), C71A(H71A), C72A(H72A),
  C68B(H68B), C69B(H69B), C70B(H70B), C71B(H71B), C72B(H72B)
7.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C13(H13a,H13b,
 H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C22(H22a,H22b,H22c), C23(H23a,
 H23b,H23c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c),
 C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C45(H45a,H45b,
 H45c), C46(H46a,H46b,H46c), C59(H59a,H59b,H59c), C66A(H66a,H66b,H66c),
 C66B(H66d,H66e,H66f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.37224(3) 0.53563(2) 0.54977(3) 0.01342(8) Uani 1 1 d . U . . .
Cu2 Cu 0.15660(3) 0.46156(2) 0.53711(3) 0.01390(8) Uani 1 1 d . U . . .
O1 O 0.48185(17) 0.57601(7) 0.67619(14) 0.0190(3) Uani 1 1 d . U . . .
O2 O 0.03444(16) 0.43337(7) 0.40189(14) 0.0192(3) Uani 1 1 d . U . . .
O3 O 0.25696(15) 0.48774(6) 0.43909(14) 0.0145(3) Uani 1 1 d . U . . .
O4 O 0.28497(15) 0.50314(6) 0.65332(14) 0.0145(3) Uani 1 1 d . U . . .
N1 N 0.38573(18) 0.58807(8) 0.42678(16) 0.0145(4) Uani 1 1 d . U . . .
N2 N 0.13071(18) 0.40243(8) 0.63944(16) 0.0150(4) Uani 1 1 d . U . . .
N3 N 0.5036(2) 0.47526(8) 0.51725(18) 0.0175(4) Uani 1 1 d . U . . .
N4 N 0.04341(19) 0.52752(8) 0.58519(18) 0.0200(4) Uani 1 1 d . U . . .
C1 C 0.4583(2) 0.62938(9) 0.4520(2) 0.0161(4) Uani 1 1 d . U . . .
H1 H 0.4584 0.6509 0.3885 0.019 Uiso 1 1 calc R . . . .
C2 C 0.5384(2) 0.64564(9) 0.5663(2) 0.0144(4) Uani 1 1 d . U . . .
C3 C 0.6085(2) 0.69303(9) 0.5688(2) 0.0152(4) Uani 1 1 d . U . . .
H3 H 0.5985 0.7111 0.4983 0.018 Uiso 1 1 calc R . . . .
C4 C 0.6896(2) 0.71265(9) 0.6712(2) 0.0143(4) Uani 1 1 d . U . . .
C5 C 0.7068(2) 0.68206(9) 0.7753(2) 0.0144(4) Uani 1 1 d . U . . .
H5 H 0.7646 0.6942 0.8452 0.017 Uiso 1 1 calc R . . . .
C6 C 0.6434(2) 0.63539(9) 0.78003(19) 0.0140(4) Uani 1 1 d . U . . .
C7 C 0.5505(2) 0.61709(9) 0.67281(19) 0.0138(4) Uani 1 1 d . U . . .
C8 C 0.7650(2) 0.76436(9) 0.6784(2) 0.0164(4) Uani 1 1 d . U . . .
C9 C 0.7218(2) 0.79514(10) 0.5620(2) 0.0231(5) Uani 1 1 d . U . . .
H9A H 0.7328 0.7735 0.4996 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.7704 0.8271 0.5694 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.6349 0.8042 0.5437 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.9040(2) 0.75080(11) 0.7056(3) 0.0249(5) Uani 1 1 d . U . . .
H10A H 0.9340 0.7330 0.7807 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.9508 0.7829 0.7083 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.9141 0.7280 0.6447 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.7502(3) 0.79992(10) 0.7775(2) 0.0231(5) Uani 1 1 d . U . . .
H11A H 0.6628 0.8061 0.7650 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.7915 0.8333 0.7771 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.7869 0.7827 0.8526 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.6714(2) 0.60319(10) 0.89500(19) 0.0188(5) Uani 1 1 d . U . . .
C13 C 0.7055(3) 0.54540(10) 0.8734(2) 0.0353(7) Uani 1 1 d . U . . .
H13A H 0.6334 0.5281 0.8203 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.7324 0.5266 0.9473 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.7718 0.5457 0.8390 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.5587(3) 0.60376(15) 0.9398(2) 0.0362(7) Uani 1 1 d . U . . .
H14A H 0.5388 0.6398 0.9535 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.5783 0.5841 1.0125 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.4882 0.5878 0.8817 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.7837(2) 0.62590(10) 0.9941(2) 0.0222(5) Uani 1 1 d . U . . .
H15A H 0.8567 0.6254 0.9692 0.033 Uiso 1 1 calc GR . . . .
H15B H 0.7985 0.6047 1.0643 0.033 Uiso 1 1 calc GR . . . .
H15C H 0.7660 0.6618 1.0108 0.033 Uiso 1 1 calc GR . . . .
C16 C 0.3219(2) 0.57733(9) 0.3034(2) 0.0175(5) Uani 1 1 d . U . . .
C17 C 0.3916(3) 0.56194(10) 0.2297(2) 0.0215(5) Uani 1 1 d . U . . .
C18 C 0.3263(3) 0.54813(11) 0.1125(2) 0.0291(6) Uani 1 1 d . U . . .
H18 H 0.3705 0.5383 0.0618 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1966(3) 0.54885(12) 0.0710(2) 0.0324(6) Uani 1 1 d . U . . .
H19 H 0.1543 0.5391 -0.0068 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1301(3) 0.56410(11) 0.1450(2) 0.0279(6) Uani 1 1 d . U . . .
H20 H 0.0431 0.5646 0.1160 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1907(2) 0.57873(9) 0.2624(2) 0.0200(5) Uani 1 1 d . U . . .
C22 C 0.5327(3) 0.55779(12) 0.2732(2) 0.0272(6) Uani 1 1 d . U . . .
H22A H 0.5684 0.5919 0.2676 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.5590 0.5326 0.2254 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.5603 0.5462 0.3542 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.1162(2) 0.59573(10) 0.3408(2) 0.0245(5) Uani 1 1 d . U . . .
H23A H 0.1164 0.5677 0.3956 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.0317 0.6032 0.2930 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.1530 0.6271 0.3838 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.0583(2) 0.36208(9) 0.6002(2) 0.0155(4) Uani 1 1 d . U . . .
H24 H 0.0593 0.3355 0.6547 0.019 Uiso 1 1 calc R . . . .
C25 C -0.0239(2) 0.35395(9) 0.4811(2) 0.0140(4) Uani 1 1 d . U . . .
C26 C -0.0958(2) 0.30638(9) 0.4593(2) 0.0144(4) Uani 1 1 d . U . . .
H26 H -0.0862 0.2823 0.5209 0.017 Uiso 1 1 calc R . . . .
C27 C -0.1790(2) 0.29503(9) 0.3497(2) 0.0151(4) Uani 1 1 d . U . . .
C28 C -0.1948(2) 0.33419(9) 0.2613(2) 0.0151(4) Uani 1 1 d . U . . .
H28 H -0.2538 0.3278 0.1876 0.018 Uiso 1 1 calc R . . . .
C29 C -0.1289(2) 0.38145(9) 0.27637(19) 0.0147(4) Uani 1 1 d . U . . .
C30 C -0.0353(2) 0.39117(9) 0.3888(2) 0.0141(4) Uani 1 1 d . U . . .
C31 C -0.2591(2) 0.24415(9) 0.3201(2) 0.0180(5) Uani 1 1 d . U . . .
C32 C -0.2188(2) 0.20324(10) 0.4202(2) 0.0250(5) Uani 1 1 d . U . . .
H32A H -0.1327 0.1939 0.4343 0.038 Uiso 1 1 calc GR . . . .
H32B H -0.2701 0.1720 0.3982 0.038 Uiso 1 1 calc GR . . . .
H32C H -0.2284 0.2182 0.4910 0.038 Uiso 1 1 calc GR . . . .
C33 C -0.3974(2) 0.25884(10) 0.2980(2) 0.0232(5) Uani 1 1 d . U . . .
H33A H -0.4061 0.2755 0.3674 0.035 Uiso 1 1 calc GR . . . .
H33B H -0.4477 0.2272 0.2805 0.035 Uiso 1 1 calc GR . . . .
H33C H -0.4247 0.2829 0.2322 0.035 Uiso 1 1 calc GR . . . .
C34 C -0.2465(2) 0.21809(10) 0.2074(2) 0.0233(5) Uani 1 1 d . U . . .
H34A H -0.2722 0.2429 0.1429 0.035 Uiso 1 1 calc GR . . . .
H34B H -0.2985 0.1870 0.1883 0.035 Uiso 1 1 calc GR . . . .
H34C H -0.1608 0.2081 0.2208 0.035 Uiso 1 1 calc GR . . . .
C35 C -0.1539(2) 0.42351(10) 0.1782(2) 0.0196(5) Uani 1 1 d . U . . .
C36 C -0.1784(3) 0.47843(10) 0.2248(2) 0.0263(5) Uani 1 1 d . U . . .
H36A H -0.2439 0.4753 0.2597 0.039 Uiso 1 1 calc GR . . . .
H36B H -0.2032 0.5033 0.1602 0.039 Uiso 1 1 calc GR . . . .
H36C H -0.1034 0.4908 0.2833 0.039 Uiso 1 1 calc GR . . . .
C37 C -0.0414(3) 0.42766(11) 0.1324(2) 0.0259(5) Uani 1 1 d . U . . .
H37A H 0.0316 0.4379 0.1962 0.039 Uiso 1 1 calc GR . . . .
H37B H -0.0584 0.4538 0.0707 0.039 Uiso 1 1 calc GR . . . .
H37C H -0.0270 0.3938 0.1017 0.039 Uiso 1 1 calc GR . . . .
C38 C -0.2716(3) 0.40997(12) 0.0748(2) 0.0302(6) Uani 1 1 d . U . . .
H38A H -0.2584 0.3774 0.0384 0.045 Uiso 1 1 calc GR . . . .
H38B H -0.2887 0.4381 0.0174 0.045 Uiso 1 1 calc GR . . . .
H38C H -0.3414 0.4059 0.1037 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.1992(2) 0.40325(9) 0.7644(2) 0.0181(5) Uani 1 1 d . U . . .
C40 C 0.3279(2) 0.39424(10) 0.8004(2) 0.0225(5) Uani 1 1 d . U . . .
C41 C 0.3939(3) 0.39782(12) 0.9210(2) 0.0325(6) Uani 1 1 d . U . . .
H41 H 0.4800 0.3921 0.9470 0.039 Uiso 1 1 calc R . . . .
C42 C 0.3341(3) 0.40974(14) 1.0025(2) 0.0361(7) Uani 1 1 d . U . . .
H42 H 0.3798 0.4121 1.0826 0.043 Uiso 1 1 calc R . . . .
C43 C 0.2066(3) 0.41809(12) 0.9654(2) 0.0314(6) Uani 1 1 d . U . . .
H43 H 0.1666 0.4254 1.0209 0.038 Uiso 1 1 calc R . . . .
C44 C 0.1365(3) 0.41576(10) 0.8453(2) 0.0229(5) Uani 1 1 d . U . . .
C45 C 0.3944(2) 0.38036(12) 0.7129(2) 0.0276(6) Uani 1 1 d . U . . .
H45A H 0.3590 0.3485 0.6714 0.041 Uiso 1 1 calc GR . . . .
H45B H 0.4818 0.3748 0.7544 0.041 Uiso 1 1 calc GR . . . .
H45C H 0.3849 0.4089 0.6573 0.041 Uiso 1 1 calc GR . . . .
C46 C -0.0018(3) 0.42809(13) 0.8045(3) 0.0312(6) Uani 1 1 d . U . . .
H46A H -0.0190 0.4562 0.7471 0.047 Uiso 1 1 calc GR . . . .
H46B H -0.0263 0.4390 0.8712 0.047 Uiso 1 1 calc GR . . . .
H46C H -0.0480 0.3969 0.7694 0.047 Uiso 1 1 calc GR . . . .
C47 C 0.3035(2) 0.45317(9) 0.3716(2) 0.0167(4) Uani 1 1 d . U . . .
H47A H 0.2845 0.4673 0.2920 0.020 Uiso 1 1 calc R . . . .
H47B H 0.2619 0.4191 0.3660 0.020 Uiso 1 1 calc R . . . .
C48 C 0.4441(2) 0.44508(9) 0.4241(2) 0.0169(5) Uani 1 1 d . U . . .
C49 C 0.5085(2) 0.40852(10) 0.3761(2) 0.0221(5) Uani 1 1 d . U . . .
H49 H 0.4653 0.3874 0.3119 0.027 Uiso 1 1 calc R . . . .
C50 C 0.6368(3) 0.40425(11) 0.4252(3) 0.0263(5) Uani 1 1 d . U . . .
H50 H 0.6814 0.3805 0.3942 0.032 Uiso 1 1 calc R . . . .
C51 C 0.6986(2) 0.43605(11) 0.5219(2) 0.0260(5) Uani 1 1 d . U . . .
H51 H 0.7849 0.4339 0.5568 0.031 Uiso 1 1 calc R . . . .
C52 C 0.6283(2) 0.47076(10) 0.5645(2) 0.0226(5) Uani 1 1 d . U . . .
H52 H 0.6694 0.4920 0.6291 0.027 Uiso 1 1 calc R . . . .
C53 C 0.2474(2) 0.53396(11) 0.7342(2) 0.0196(4) Uani 1 1 d . U . . .
H53A H 0.3000 0.5653 0.7546 0.024 Uiso 1 1 calc R . . . .
H53B H 0.2593 0.5136 0.8061 0.024 Uiso 1 1 calc R . . . .
C54 C 0.1123(2) 0.55092(9) 0.6855(2) 0.0191(5) Uani 1 1 d . U . . .
C55 C 0.0612(3) 0.58865(10) 0.7439(3) 0.0276(6) Uani 1 1 d . U . . .
H55 H 0.1107 0.6044 0.8138 0.033 Uiso 1 1 calc R . . . .
C56 C -0.0632(3) 0.60192(11) 0.6960(3) 0.0346(7) Uani 1 1 d . U . . .
H56 H -0.0992 0.6267 0.7333 0.041 Uiso 1 1 calc R . . . .
C57 C -0.1344(3) 0.57791(12) 0.5914(3) 0.0345(7) Uani 1 1 d . U . . .
H57 H -0.2185 0.5866 0.5570 0.041 Uiso 1 1 calc R . . . .
C58 C -0.0782(2) 0.54090(12) 0.5395(2) 0.0264(5) Uani 1 1 d . U . . .
H58 H -0.1264 0.5245 0.4699 0.032 Uiso 1 1 calc R . . . .
C59 C 0.8854(4) 0.20292(18) 0.9552(3) 0.0549(10) Uani 1 1 d . U . . .
H59A H 0.8281 0.1791 0.9744 0.082 Uiso 1 1 calc GR . . . .
H59B H 0.9340 0.2213 1.0254 0.082 Uiso 1 1 calc GR . . . .
H59C H 0.9401 0.1830 0.9236 0.082 Uiso 1 1 calc GR . . . .
C60 C 0.8138(3) 0.24223(14) 0.8652(3) 0.0373(7) Uani 1 1 d . U . . .
C61 C 0.8160(3) 0.29680(15) 0.8914(3) 0.0442(8) Uani 1 1 d . U . . .
H61 H 0.8637 0.3088 0.9660 0.053 Uiso 1 1 calc R . . . .
C62 C 0.7494(4) 0.33256(14) 0.8087(4) 0.0481(9) Uani 1 1 d . U . . .
H62 H 0.7511 0.3684 0.8281 0.058 Uiso 1 1 calc R . . . .
C63 C 0.6783(4) 0.31552(15) 0.6948(3) 0.0456(8) Uani 1 1 d . U . . .
H63 H 0.6333 0.3397 0.6380 0.055 Uiso 1 1 calc R . . . .
C64 C 0.6770(4) 0.26232(16) 0.6697(3) 0.0466(8) Uani 1 1 d . U . . .
H64 H 0.6310 0.2503 0.5946 0.056 Uiso 1 1 calc R . . . .
C65 C 0.7421(3) 0.22653(13) 0.7531(3) 0.0401(7) Uani 1 1 d . U . . .
H65 H 0.7379 0.1906 0.7337 0.048 Uiso 1 1 calc R . . . .
C66A C 0.4813(8) 0.2599(5) 0.9222(10) 0.0512(19) Uani 0.389(10) 1 d D U P A 1
H66A H 0.5339 0.2290 0.9366 0.077 Uiso 0.389(10) 1 calc GR . P A 1
H66B H 0.4825 0.2752 0.9965 0.077 Uiso 0.389(10) 1 calc GR . P A 1
H66C H 0.5115 0.2855 0.8781 0.077 Uiso 0.389(10) 1 calc GR . P A 1
C67A C 0.3496(7) 0.2444(5) 0.8527(10) 0.0463(19) Uani 0.389(10) 1 d D U P A 1
C68A C 0.3336(9) 0.2069(4) 0.7637(8) 0.0535(19) Uani 0.389(10) 1 d D U P A 1
H68A H 0.4016 0.1910 0.7488 0.064 Uiso 0.389(10) 1 calc R . P A 1
C69A C 0.2114(10) 0.1941(4) 0.6981(8) 0.056(2) Uani 0.389(10) 1 d D U P A 1
H69A H 0.1976 0.1701 0.6358 0.067 Uiso 0.389(10) 1 calc R . P A 1
C70A C 0.1090(9) 0.2159(4) 0.7222(9) 0.0537(19) Uani 0.389(10) 1 d D U P A 1
H70A H 0.0285 0.2053 0.6785 0.064 Uiso 0.389(10) 1 calc R . P A 1
C71A C 0.1264(8) 0.2535(4) 0.8113(10) 0.0506(19) Uani 0.389(10) 1 d D U P A 1
H71A H 0.0586 0.2680 0.8290 0.061 Uiso 0.389(10) 1 calc R . P A 1
C72A C 0.2480(7) 0.2688(6) 0.8731(12) 0.0423(18) Uani 0.389(10) 1 d D U P A 1
H72A H 0.2616 0.2959 0.9290 0.051 Uiso 0.389(10) 1 calc R . P A 1
C67B C 0.3386(5) 0.2388(3) 0.8323(6) 0.0376(12) Uani 0.611(10) 1 d D U P A 2
C66B C 0.4779(5) 0.2468(4) 0.8793(8) 0.0532(16) Uani 0.611(10) 1 d D U P A 2
H66D H 0.5193 0.2141 0.8728 0.080 Uiso 0.611(10) 1 calc GR . P A 2
H66E H 0.5015 0.2573 0.9610 0.080 Uiso 0.611(10) 1 calc GR . P A 2
H66F H 0.5018 0.2740 0.8343 0.080 Uiso 0.611(10) 1 calc GR . P A 2
C68B C 0.2820(5) 0.2063(2) 0.7360(5) 0.0396(11) Uani 0.611(10) 1 d D U P A 2
H68B H 0.3317 0.1887 0.6986 0.048 Uiso 0.611(10) 1 calc R . P A 2
C69B C 0.1532(5) 0.1993(2) 0.6941(4) 0.0371(11) Uani 0.611(10) 1 d D U P A 2
H69B H 0.1163 0.1774 0.6294 0.044 Uiso 0.611(10) 1 calc R . P A 2
C70B C 0.0811(5) 0.2259(2) 0.7512(4) 0.0344(10) Uani 0.611(10) 1 d D U P A 2
H70B H -0.0053 0.2214 0.7247 0.041 Uiso 0.611(10) 1 calc R . P A 2
C71B C 0.1351(4) 0.2591(2) 0.8470(5) 0.0349(10) Uani 0.611(10) 1 d D U P A 2
H71B H 0.0853 0.2776 0.8826 0.042 Uiso 0.611(10) 1 calc R . P A 2
C72B C 0.2644(4) 0.2642(4) 0.8890(7) 0.0381(15) Uani 0.611(10) 1 d D U P A 2
H72B H 0.3016 0.2848 0.9558 0.046 Uiso 0.611(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 3.0275(4) . ?
Cu1 O1 1.9072(16) . ?
Cu1 O3 1.9451(16) . ?
Cu1 O4 1.9828(16) . ?
Cu1 N1 2.0126(19) . ?
Cu1 N3 2.239(2) . ?
Cu2 O2 1.8911(16) . ?
Cu2 O3 1.9797(16) . ?
Cu2 O4 1.9556(16) . ?
Cu2 N2 2.0024(19) . ?
Cu2 N4 2.275(2) . ?
O1 C7 1.299(3) . ?
O2 C30 1.300(3) . ?
O3 C47 1.396(3) . ?
O4 C53 1.403(3) . ?
N1 C1 1.297(3) . ?
N1 C16 1.441(3) . ?
N2 C24 1.293(3) . ?
N2 C39 1.441(3) . ?
N3 C48 1.335(3) . ?
N3 C52 1.342(3) . ?
N4 C54 1.335(3) . ?
N4 C58 1.346(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.433(3) . ?
C2 C3 1.425(3) . ?
C2 C7 1.426(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(3) . ?
C4 C5 1.419(3) . ?
C4 C8 1.541(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 C7 1.444(3) . ?
C6 C12 1.535(3) . ?
C8 C9 1.526(3) . ?
C8 C10 1.533(3) . ?
C8 C11 1.533(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.546(4) . ?
C12 C14 1.527(4) . ?
C12 C15 1.539(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.406(3) . ?
C16 C21 1.402(4) . ?
C17 C18 1.398(4) . ?
C17 C22 1.510(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(4) . ?
C21 C23 1.503(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.440(3) . ?
C25 C26 1.422(3) . ?
C25 C30 1.418(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(3) . ?
C27 C28 1.412(3) . ?
C27 C31 1.540(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(3) . ?
C29 C30 1.437(3) . ?
C29 C35 1.535(3) . ?
C31 C32 1.530(3) . ?
C31 C33 1.541(3) . ?
C31 C34 1.540(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.546(4) . ?
C35 C37 1.535(4) . ?
C35 C38 1.533(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.395(4) . ?
C39 C44 1.400(4) . ?
C40 C41 1.394(4) . ?
C40 C45 1.505(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.397(4) . ?
C44 C46 1.509(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.520(3) . ?
C48 C49 1.401(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.392(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(4) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.508(3) . ?
C54 C55 1.404(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.376(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.378(4) . ?
C58 H58 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.491(5) . ?
C60 C61 1.406(5) . ?
C60 C65 1.379(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.368(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.405(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.370(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.368(5) . ?
C65 H65 0.9300 . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C66A C67A 1.502(6) . ?
C67A C68A 1.387(2) . ?
C67A C72A 1.387(2) . ?
C68A H68A 0.9300 . ?
C68A C69A 1.387(2) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.387(2) . ?
C70A H70A 0.9300 . ?
C70A C71A 1.387(2) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.387(2) . ?
C72A H72A 0.9300 . ?
C67B C66B 1.502(6) . ?
C67B C68B 1.387(2) . ?
C67B C72B 1.387(2) . ?
C66B H66D 0.9600 . ?
C66B H66E 0.9600 . ?
C66B H66F 0.9600 . ?
C68B H68B 0.9300 . ?
C68B C69B 1.387(2) . ?
C69B H69B 0.9300 . ?
C69B C70B 1.388(2) . ?
C70B H70B 0.9300 . ?
C70B C71B 1.387(2) . ?
C71B H71B 0.9300 . ?
C71B C72B 1.387(2) . ?
C72B H72B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 132.40(5) . . ?
O1 Cu1 O3 171.52(7) . . ?
O1 Cu1 O4 93.05(7) . . ?
O1 Cu1 N1 92.60(7) . . ?
O1 Cu1 N3 101.55(8) . . ?
O3 Cu1 Cu2 39.94(5) . . ?
O3 Cu1 O4 79.03(6) . . ?
O3 Cu1 N1 95.84(7) . . ?
O3 Cu1 N3 78.37(7) . . ?
O4 Cu1 Cu2 39.43(5) . . ?
O4 Cu1 N1 152.95(8) . . ?
O4 Cu1 N3 108.36(7) . . ?
N1 Cu1 Cu2 127.80(6) . . ?
N1 Cu1 N3 96.35(8) . . ?
N3 Cu1 Cu2 97.98(5) . . ?
O2 Cu2 Cu1 128.88(5) . . ?
O2 Cu2 O3 91.15(7) . . ?
O2 Cu2 O4 167.49(7) . . ?
O2 Cu2 N2 91.84(7) . . ?
O2 Cu2 N4 99.99(8) . . ?
O3 Cu2 Cu1 39.11(5) . . ?
O3 Cu2 N2 145.87(7) . . ?
O3 Cu2 N4 112.21(7) . . ?
O4 Cu2 Cu1 40.09(5) . . ?
O4 Cu2 O3 78.86(6) . . ?
O4 Cu2 N2 100.65(7) . . ?
O4 Cu2 N4 77.26(7) . . ?
N2 Cu2 Cu1 134.21(6) . . ?
N2 Cu2 N4 100.71(8) . . ?
N4 Cu2 Cu1 92.56(5) . . ?
C7 O1 Cu1 129.87(14) . . ?
C30 O2 Cu2 131.00(15) . . ?
Cu1 O3 Cu2 100.95(7) . . ?
C47 O3 Cu1 118.91(13) . . ?
C47 O3 Cu2 121.57(13) . . ?
Cu2 O4 Cu1 100.48(7) . . ?
C53 O4 Cu1 121.19(14) . . ?
C53 O4 Cu2 117.66(14) . . ?
C1 N1 Cu1 123.03(16) . . ?
C1 N1 C16 117.31(19) . . ?
C16 N1 Cu1 119.39(14) . . ?
C24 N2 Cu2 124.12(16) . . ?
C24 N2 C39 116.92(19) . . ?
C39 N2 Cu2 118.93(15) . . ?
C48 N3 Cu1 110.15(16) . . ?
C48 N3 C52 118.8(2) . . ?
C52 N3 Cu1 130.28(17) . . ?
C54 N4 Cu2 109.50(16) . . ?
C54 N4 C58 118.5(2) . . ?
C58 N4 Cu2 131.38(18) . . ?
N1 C1 H1 116.3 . . ?
N1 C1 C2 127.5(2) . . ?
C2 C1 H1 116.3 . . ?
C3 C2 C1 115.8(2) . . ?
C3 C2 C7 120.5(2) . . ?
C7 C2 C1 123.7(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C8 123.8(2) . . ?
C5 C4 C8 119.3(2) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 C4 124.6(2) . . ?
C6 C5 H5 117.7 . . ?
C5 C6 C7 118.2(2) . . ?
C5 C6 C12 121.5(2) . . ?
C7 C6 C12 120.3(2) . . ?
O1 C7 C2 122.6(2) . . ?
O1 C7 C6 119.8(2) . . ?
C2 C7 C6 117.5(2) . . ?
C9 C8 C4 111.54(19) . . ?
C9 C8 C10 108.2(2) . . ?
C9 C8 C11 108.8(2) . . ?
C10 C8 C4 109.40(19) . . ?
C11 C8 C4 109.97(19) . . ?
C11 C8 C10 108.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 C13 109.79(19) . . ?
C6 C12 C15 111.90(19) . . ?
C14 C12 C6 110.5(2) . . ?
C14 C12 C13 110.2(2) . . ?
C14 C12 C15 107.5(2) . . ?
C15 C12 C13 106.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 119.5(2) . . ?
C21 C16 N1 118.5(2) . . ?
C21 C16 C17 121.8(2) . . ?
C16 C17 C22 122.8(2) . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 C22 119.1(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C23 121.8(2) . . ?
C20 C21 C16 117.8(2) . . ?
C20 C21 C23 120.3(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24 116.5 . . ?
N2 C24 C25 126.9(2) . . ?
C25 C24 H24 116.5 . . ?
C26 C25 C24 116.7(2) . . ?
C30 C25 C24 122.7(2) . . ?
C30 C25 C26 120.6(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 116.7(2) . . ?
C26 C27 C31 124.3(2) . . ?
C28 C27 C31 118.9(2) . . ?
C27 C28 H28 117.7 . . ?
C29 C28 C27 124.6(2) . . ?
C29 C28 H28 117.7 . . ?
C28 C29 C30 118.2(2) . . ?
C28 C29 C35 122.2(2) . . ?
C30 C29 C35 119.6(2) . . ?
O2 C30 C25 123.0(2) . . ?
O2 C30 C29 119.1(2) . . ?
C25 C30 C29 117.9(2) . . ?
C27 C31 C33 109.06(19) . . ?
C27 C31 C34 110.07(19) . . ?
C32 C31 C27 111.94(19) . . ?
C32 C31 C33 109.1(2) . . ?
C32 C31 C34 107.8(2) . . ?
C34 C31 C33 108.8(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 C36 110.6(2) . . ?
C29 C35 C37 110.2(2) . . ?
C37 C35 C36 109.2(2) . . ?
C38 C35 C29 111.1(2) . . ?
C38 C35 C36 106.2(2) . . ?
C38 C35 C37 109.3(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N2 118.5(2) . . ?
C40 C39 C44 121.9(2) . . ?
C44 C39 N2 119.5(2) . . ?
C39 C40 C45 121.6(2) . . ?
C41 C40 C39 117.8(2) . . ?
C41 C40 C45 120.5(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C46 121.4(2) . . ?
C43 C44 C39 118.0(3) . . ?
C43 C44 C46 120.6(2) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 H47A 109.1 . . ?
O3 C47 H47B 109.1 . . ?
O3 C47 C48 112.37(18) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
N3 C48 C47 116.6(2) . . ?
N3 C48 C49 121.6(2) . . ?
C49 C48 C47 121.8(2) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(2) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.0(2) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.3(2) . . ?
C52 C51 H51 120.9 . . ?
N3 C52 C51 123.1(2) . . ?
N3 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
O4 C53 H53A 109.1 . . ?
O4 C53 H53B 109.1 . . ?
O4 C53 C54 112.40(19) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
N4 C54 C53 116.6(2) . . ?
N4 C54 C55 121.8(2) . . ?
C55 C54 C53 121.6(2) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 118.9(3) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(3) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.7(3) . . ?
C58 C57 H57 120.7 . . ?
N4 C58 C57 122.8(3) . . ?
N4 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C61 C60 C59 121.4(3) . . ?
C65 C60 C59 121.4(3) . . ?
C65 C60 C61 117.2(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.0(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.9 . . ?
C64 C63 C62 118.1(3) . . ?
C64 C63 H63 120.9 . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.2(3) . . ?
C65 C64 H64 119.4 . . ?
C60 C65 H65 119.1 . . ?
C64 C65 C60 121.8(3) . . ?
C64 C65 H65 119.1 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C67A C66A H66A 109.5 . . ?
C67A C66A H66B 109.5 . . ?
C67A C66A H66C 109.5 . . ?
C68A C67A C66A 117.5(7) . . ?
C72A C67A C66A 120.9(7) . . ?
C72A C67A C68A 121.5(7) . . ?
C67A C68A H68A 121.6 . . ?
C67A C68A C69A 116.8(7) . . ?
C69A C68A H68A 121.6 . . ?
C68A C69A H69A 118.9 . . ?
C68A C69A C70A 122.3(7) . . ?
C70A C69A H69A 118.9 . . ?
C69A C70A H70A 119.9 . . ?
C69A C70A C71A 120.2(7) . . ?
C71A C70A H70A 119.9 . . ?
C70A C71A H71A 121.0 . . ?
C72A C71A C70A 118.0(8) . . ?
C72A C71A H71A 121.0 . . ?
C67A C72A H72A 119.5 . . ?
C71A C72A C67A 121.0(8) . . ?
C71A C72A H72A 119.5 . . ?
C68B C67B C66B 122.5(4) . . ?
C72B C67B C66B 118.5(4) . . ?
C72B C67B C68B 119.0(5) . . ?
C67B C66B H66D 109.5 . . ?
C67B C66B H66E 109.5 . . ?
C67B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C67B C68B H68B 119.2 . . ?
C69B C68B C67B 121.6(4) . . ?
C69B C68B H68B 119.2 . . ?
C68B C69B H69B 120.9 . . ?
C68B C69B C70B 118.2(4) . . ?
C70B C69B H69B 120.9 . . ?
C69B C70B H70B 119.3 . . ?
C71B C70B C69B 121.4(4) . . ?
C71B C70B H70B 119.3 . . ?
C70B C71B H71B 120.4 . . ?
C72B C71B C70B 119.2(5) . . ?
C72B C71B H71B 120.4 . . ?
C67B C72B H72B 119.7 . . ?
C71B C72B C67B 120.6(5) . . ?
C71B C72B H72B 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 O2 C30 157.13(17) . . . . ?
Cu1 O1 C7 C2 11.2(3) . . . . ?
Cu1 O1 C7 C6 -168.84(16) . . . . ?
Cu1 O3 C47 C48 19.5(2) . . . . ?
Cu1 O4 C53 C54 96.3(2) . . . . ?
Cu1 N1 C1 C2 -0.7(3) . . . . ?
Cu1 N1 C16 C17 -106.8(2) . . . . ?
Cu1 N1 C16 C21 68.5(2) . . . . ?
Cu1 N3 C48 C47 -6.8(2) . . . . ?
Cu1 N3 C48 C49 172.11(19) . . . . ?
Cu1 N3 C52 C51 -169.5(2) . . . . ?
Cu2 O2 C30 C25 -4.8(3) . . . . ?
Cu2 O2 C30 C29 174.88(16) . . . . ?
Cu2 O3 C47 C48 -106.98(18) . . . . ?
Cu2 O4 C53 C54 -27.5(2) . . . . ?
Cu2 N2 C24 C25 -5.6(3) . . . . ?
Cu2 N2 C39 C40 -70.1(3) . . . . ?
Cu2 N2 C39 C44 106.6(2) . . . . ?
Cu2 N4 C54 C53 6.8(2) . . . . ?
Cu2 N4 C54 C55 -172.08(19) . . . . ?
Cu2 N4 C58 C57 170.6(2) . . . . ?
O3 Cu2 O2 C30 145.9(2) . . . . ?
O3 C47 C48 N3 -6.5(3) . . . . ?
O3 C47 C48 C49 174.6(2) . . . . ?
O4 Cu2 O2 C30 -177.4(3) . . . . ?
O4 C53 C54 N4 11.3(3) . . . . ?
O4 C53 C54 C55 -169.9(2) . . . . ?
N1 C1 C2 C3 -179.9(2) . . . . ?
N1 C1 C2 C7 0.5(4) . . . . ?
N1 C16 C17 C18 175.5(2) . . . . ?
N1 C16 C17 C22 -2.1(3) . . . . ?
N1 C16 C21 C20 -175.0(2) . . . . ?
N1 C16 C21 C23 5.5(3) . . . . ?
N2 Cu2 O2 C30 -0.1(2) . . . . ?
N2 C24 C25 C26 -179.4(2) . . . . ?
N2 C24 C25 C30 -0.1(4) . . . . ?
N2 C39 C40 C41 176.8(2) . . . . ?
N2 C39 C40 C45 -4.0(4) . . . . ?
N2 C39 C44 C43 -177.7(2) . . . . ?
N2 C39 C44 C46 0.4(4) . . . . ?
N3 C48 C49 C50 -1.0(4) . . . . ?
N4 Cu2 O2 C30 -101.3(2) . . . . ?
N4 C54 C55 C56 -0.2(4) . . . . ?
C1 N1 C16 C17 67.4(3) . . . . ?
C1 N1 C16 C21 -117.3(2) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C1 C2 C7 O1 -5.7(4) . . . . ?
C1 C2 C7 C6 174.3(2) . . . . ?
C2 C3 C4 C5 3.4(3) . . . . ?
C2 C3 C4 C8 -178.6(2) . . . . ?
C3 C2 C7 O1 174.8(2) . . . . ?
C3 C2 C7 C6 -5.2(3) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C3 C4 C8 C9 9.4(3) . . . . ?
C3 C4 C8 C10 -110.3(3) . . . . ?
C3 C4 C8 C11 130.2(2) . . . . ?
C4 C5 C6 C7 -2.0(3) . . . . ?
C4 C5 C6 C12 177.3(2) . . . . ?
C5 C4 C8 C9 -172.6(2) . . . . ?
C5 C4 C8 C10 67.6(3) . . . . ?
C5 C4 C8 C11 -51.8(3) . . . . ?
C5 C6 C7 O1 -174.2(2) . . . . ?
C5 C6 C7 C2 5.8(3) . . . . ?
C5 C6 C12 C13 -124.5(2) . . . . ?
C5 C6 C12 C14 113.7(3) . . . . ?
C5 C6 C12 C15 -6.1(3) . . . . ?
C7 C2 C3 C4 0.5(3) . . . . ?
C7 C6 C12 C13 54.7(3) . . . . ?
C7 C6 C12 C14 -67.1(3) . . . . ?
C7 C6 C12 C15 173.1(2) . . . . ?
C8 C4 C5 C6 179.2(2) . . . . ?
C12 C6 C7 O1 6.6(3) . . . . ?
C12 C6 C7 C2 -173.4(2) . . . . ?
C16 N1 C1 C2 -174.7(2) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
C17 C16 C21 C23 -179.4(2) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C16 -0.2(4) . . . . ?
C19 C20 C21 C23 179.3(2) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C21 C16 C17 C22 -177.2(2) . . . . ?
C22 C17 C18 C19 176.7(3) . . . . ?
C24 N2 C39 C40 108.1(3) . . . . ?
C24 N2 C39 C44 -75.3(3) . . . . ?
C24 C25 C26 C27 178.6(2) . . . . ?
C24 C25 C30 O2 5.6(4) . . . . ?
C24 C25 C30 C29 -174.1(2) . . . . ?
C25 C26 C27 C28 -3.3(3) . . . . ?
C25 C26 C27 C31 179.6(2) . . . . ?
C26 C25 C30 O2 -175.1(2) . . . . ?
C26 C25 C30 C29 5.3(3) . . . . ?
C26 C27 C28 C29 2.9(3) . . . . ?
C26 C27 C31 C32 -10.1(3) . . . . ?
C26 C27 C31 C33 110.7(3) . . . . ?
C26 C27 C31 C34 -130.0(2) . . . . ?
C27 C28 C29 C30 1.6(4) . . . . ?
C27 C28 C29 C35 -177.6(2) . . . . ?
C28 C27 C31 C32 172.9(2) . . . . ?
C28 C27 C31 C33 -66.3(3) . . . . ?
C28 C27 C31 C34 53.0(3) . . . . ?
C28 C29 C30 O2 174.7(2) . . . . ?
C28 C29 C30 C25 -5.6(3) . . . . ?
C28 C29 C35 C36 127.0(2) . . . . ?
C28 C29 C35 C37 -112.1(2) . . . . ?
C28 C29 C35 C38 9.3(3) . . . . ?
C30 C25 C26 C27 -0.7(3) . . . . ?
C30 C29 C35 C36 -52.2(3) . . . . ?
C30 C29 C35 C37 68.7(3) . . . . ?
C30 C29 C35 C38 -169.9(2) . . . . ?
C31 C27 C28 C29 -179.9(2) . . . . ?
C35 C29 C30 O2 -6.1(3) . . . . ?
C35 C29 C30 C25 173.6(2) . . . . ?
C39 N2 C24 C25 176.4(2) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C40 C39 C44 C43 -1.2(4) . . . . ?
C40 C39 C44 C46 176.9(2) . . . . ?
C40 C41 C42 C43 0.3(5) . . . . ?
C41 C42 C43 C44 -1.3(5) . . . . ?
C42 C43 C44 C39 1.7(4) . . . . ?
C42 C43 C44 C46 -176.4(3) . . . . ?
C44 C39 C40 C41 0.3(4) . . . . ?
C44 C39 C40 C45 179.5(2) . . . . ?
C45 C40 C41 C42 -179.0(3) . . . . ?
C47 C48 C49 C50 177.8(2) . . . . ?
C48 N3 C52 C51 -0.4(4) . . . . ?
C48 C49 C50 C51 0.6(4) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C50 C51 C52 N3 0.0(4) . . . . ?
C52 N3 C48 C47 -178.0(2) . . . . ?
C52 N3 C48 C49 0.9(3) . . . . ?
C53 C54 C55 C56 -179.0(2) . . . . ?
C54 N4 C58 C57 0.4(4) . . . . ?
C54 C55 C56 C57 -0.3(4) . . . . ?
C55 C56 C57 C58 0.8(4) . . . . ?
C56 C57 C58 N4 -0.8(4) . . . . ?
C58 N4 C54 C53 179.0(2) . . . . ?
C58 N4 C54 C55 0.2(4) . . . . ?
C59 C60 C61 C62 -179.5(4) . . . . ?
C59 C60 C65 C64 -179.4(4) . . . . ?
C60 C61 C62 C63 -0.9(5) . . . . ?
C61 C60 C65 C64 0.9(5) . . . . ?
C61 C62 C63 C64 0.6(5) . . . . ?
C62 C63 C64 C65 0.5(6) . . . . ?
C63 C64 C65 C60 -1.3(6) . . . . ?
C65 C60 C61 C62 0.2(5) . . . . ?
C66A C67A C68A C69A -178.2(10) . . . . ?
C66A C67A C72A C71A -178.2(12) . . . . ?
C67A C68A C69A C70A -2.5(16) . . . . ?
C68A C67A C72A C71A 5(2) . . . . ?
C68A C69A C70A C71A 2.8(16) . . . . ?
C69A C70A C71A C72A 1.0(17) . . . . ?
C70A C71A C72A C67A -5(2) . . . . ?
C72A C67A C68A C69A -1.5(19) . . . . ?
C67B C68B C69B C70B 0.0(9) . . . . ?
C66B C67B C68B C69B 179.8(6) . . . . ?
C66B C67B C72B C71B 178.4(7) . . . . ?
C68B C67B C72B C71B -2.8(14) . . . . ?
C68B C69B C70B C71B 0.6(7) . . . . ?
C69B C70B C71B C72B -2.3(9) . . . . ?
C70B C71B C72B C67B 3.4(12) . . . . ?
C72B C67B C68B C69B 1.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.556(14)
2 0.444(14)

_vrf_PLAT090_comp_11b            
;
RESPONSE:
No H parameters refined. Resolution of solvent disorder drastically improved
structure quality. Solvent is well defined and SQUEEZE not appropriate.
;
_vrf_PLAT250_comp_11b            
;
RESPONSE:
Visible inspection does not indicate orientations of thermal
ellipsoids disagreeing with thermal motion. Most likely due to
- presence of disordered solvent
- parallel orientation of all xylyl groups and thus anisotropic general motion of 
these groups.
;

_vrf_PLAT923_comp_11b            
;
RESPONSE:
hkl file was automatically included by SHELXL. Difference might be due to slighly 
different scattering factors used for Ga radiation by CHECKCIF and SHELXL.
;

_vrf_STRVA01_comp_11b            
;
RESPONSE:
Parson's z = 0.447(3) and Hooft y = 0.450(2) agree with Flack x.
Refined as racemic twin (TWIN/BASF, 0.66:0.44).
;
