# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2017ncs0064za
_database_code_depnum_ccdc_archive 'CCDC 1954036'
loop_
_audit_author_name
_audit_author_address
'Graham J. Tizzard'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
_audit_creation_date             2017-03-15
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 Cu N2 O2'
_chemical_formula_sum            'C36 H52 Cu N2 O2'
_chemical_formula_weight         608.33
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H54 N2 O2 Cu'
_chemical_oxdiff_usercomment     SS269
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8740(4)
_cell_length_b                   13.5904(5)
_cell_length_c                   14.8719(6)
_cell_angle_alpha                62.868(4)
_cell_angle_beta                 73.368(3)
_cell_angle_gamma                78.772(3)
_cell_volume                     1696.94(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2880
_cell_measurement_theta_min      3.1150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale brown'
_exptl_crystal_colour_modifier   pale
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             654
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31262
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  80.00   1.00   20.00    --   -9.60  38.00  30.00  114
  2  ω    -99.00  15.00   1.00   20.00    --   -9.60 -38.00  90.00  114
  3  ω    -99.00  20.00   1.00   20.00    --   -9.60 -57.00  60.00  119
  4  ω    -34.00  80.00   1.00   20.00    --   -9.60  38.00-120.00  114
  5  ω    -96.00  18.00   1.00   20.00    --   -9.60 -72.00 -90.00  114
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143107000
_diffrn_orient_matrix_UB_12      0.0565496000
_diffrn_orient_matrix_UB_13      -0.0299928000
_diffrn_orient_matrix_UB_21      0.0700182000
_diffrn_orient_matrix_UB_22      -0.0132088000
_diffrn_orient_matrix_UB_23      0.0079233000
_diffrn_orient_matrix_UB_31      0.0233534000
_diffrn_orient_matrix_UB_32      -0.0092990000
_diffrn_orient_matrix_UB_33      -0.0454367000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                9806
_reflns_number_total             14276
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 3116 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         14276
_refine_ls_number_restraints     747
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      0.990
_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)+(0.0339P)²+0.6439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          'RIGU restraint applied throughout structure'
_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 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C8(H8), C13(H13), C108(H108), C113(H113)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C109(H10C,H10D),
 C110(H11C,H11D), C111(H11E,H11F), C112(H11G,H11H)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C14(H14), C16(H16), C18(H18), C103(H103), C105(H105),
 C107(H107), C114(H114), C116(H116), C118(H118)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C122(H12C,H12D,H12E), C123(H12F,H12G,H12H), C124(H12I,
 H12J,H12K), C126(H12L,H12M,H12N), C127(H12O,H12P,H12Q), C128(H12R,H12S,H12T),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C134(H13J,
 H13K,H13L), C135(H13M,H13N,H13O), C136(H13P,H13Q,H13R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75662(9) 0.45200(6) 0.33092(6) 0.0178(3) Uani 1 1 d . U . . .
Cu11 Cu 0.22660(9) 0.52491(6) 0.34528(6) 0.0184(3) Uani 1 1 d . U . . .
O1 O 0.7020(8) 0.3040(6) 0.4088(5) 0.0204(15) Uani 1 1 d . U . . .
O2 O 0.8726(8) 0.4174(6) 0.2219(5) 0.0211(15) Uani 1 1 d . U . . .
O101 O 0.0931(8) 0.5635(6) 0.4465(5) 0.0208(16) Uani 1 1 d . U . . .
O102 O 0.2959(8) 0.6665(6) 0.2751(5) 0.0211(16) Uani 1 1 d . U . . .
N1 N 0.6177(9) 0.5049(6) 0.4219(6) 0.0157(16) Uani 1 1 d . U . . .
N2 N 0.8295(9) 0.5962(6) 0.2713(5) 0.0165(16) Uani 1 1 d . U . . .
N101 N 0.1329(8) 0.3977(6) 0.3778(5) 0.0164(16) Uani 1 1 d . U . . .
N102 N 0.3892(9) 0.4578(6) 0.2792(5) 0.0174(16) Uani 1 1 d . U . . .
C1 C 0.5881(12) 0.2694(8) 0.4818(8) 0.019(2) Uani 1 1 d . U . . .
C2 C 0.5660(12) 0.1525(8) 0.5345(7) 0.018(2) Uani 1 1 d . U . . .
C3 C 0.4415(12) 0.1218(8) 0.6050(7) 0.022(2) Uani 1 1 d . U . . .
H3 H 0.427081 0.044935 0.638208 0.026 Uiso 1 1 calc R . . . .
C4 C 0.3317(12) 0.1922(8) 0.6338(7) 0.0181(19) Uani 1 1 d . U . . .
C5 C 0.3557(11) 0.3024(8) 0.5863(7) 0.017(2) Uani 1 1 d . U . . .
H5 H 0.285393 0.353223 0.603957 0.020 Uiso 1 1 calc R . . . .
C6 C 0.4805(12) 0.3428(8) 0.5124(8) 0.018(2) Uani 1 1 d . U . . .
C7 C 0.5062(11) 0.4542(7) 0.4851(6) 0.0168(19) Uani 1 1 d . U . . .
H7 H 0.435128 0.494637 0.516145 0.020 Uiso 1 1 calc R . . . .
C8 C 0.6497(8) 0.6086(6) 0.4182(6) 0.0209(16) Uani 1 1 d . U . . .
H8 H 0.717169 0.588160 0.463974 0.025 Uiso 1 1 calc R . . . .
C9 C 0.5268(12) 0.6813(8) 0.4509(8) 0.024(2) Uani 1 1 d . U . . .
H9A H 0.477564 0.638766 0.523709 0.028 Uiso 1 1 calc R . . . .
H9B H 0.457945 0.703425 0.406701 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5805(10) 0.7844(7) 0.4408(7) 0.031(2) Uani 1 1 d . U . . .
H10A H 0.636772 0.762291 0.493359 0.037 Uiso 1 1 calc R . . . .
H10B H 0.498376 0.834105 0.455275 0.037 Uiso 1 1 calc R . . . .
C11 C 0.6724(9) 0.8480(6) 0.3325(7) 0.033(2) Uani 1 1 d . U . . .
H11A H 0.611794 0.881939 0.281534 0.040 Uiso 1 1 calc R . . . .
H11B H 0.713653 0.908583 0.332925 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7912(11) 0.7740(8) 0.2990(8) 0.023(2) Uani 1 1 d . U . . .
H12A H 0.859602 0.747310 0.344154 0.028 Uiso 1 1 calc R . . . .
H12B H 0.842281 0.816390 0.226698 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7287(8) 0.6752(5) 0.3066(5) 0.0181(15) Uani 1 1 d . U . . .
H13 H 0.657149 0.705851 0.262780 0.022 Uiso 1 1 calc R . . . .
C14 C 0.9464(11) 0.6224(8) 0.2081(7) 0.018(2) Uani 1 1 d . U . . .
H14 H 0.981827 0.687818 0.197986 0.022 Uiso 1 1 calc R . . . .
C15 C 1.0328(12) 0.5627(8) 0.1492(7) 0.017(2) Uani 1 1 d . U . . .
C16 C 1.1533(12) 0.6114(9) 0.0763(7) 0.021(2) Uani 1 1 d . U . . .
H16 H 1.184740 0.672470 0.077435 0.025 Uiso 1 1 calc R . . . .
C17 C 1.2276(12) 0.5748(8) 0.0036(7) 0.020(2) Uani 1 1 d . U . . .
C18 C 1.1744(12) 0.4859(8) 0.0022(7) 0.021(2) Uani 1 1 d . U . . .
H18 H 1.224520 0.460029 -0.048778 0.026 Uiso 1 1 calc R . . . .
C19 C 1.0530(11) 0.4340(8) 0.0711(7) 0.019(2) Uani 1 1 d . U . . .
C20 C 0.9799(12) 0.4682(9) 0.1539(8) 0.019(2) Uani 1 1 d . U . . .
C21 C 0.6870(12) 0.0678(8) 0.5190(7) 0.022(2) Uani 1 1 d . U . . .
C22 C 0.8141(12) 0.0777(8) 0.5512(8) 0.026(2) Uani 1 1 d . U . . .
H22A H 0.888020 0.019618 0.545942 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.785752 0.069144 0.622961 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.850762 0.150606 0.505472 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.6416(13) -0.0521(9) 0.5854(8) 0.029(3) Uani 1 1 d . U . . .
H23A H 0.557256 -0.059930 0.567672 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.619930 -0.068092 0.659091 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.718908 -0.104325 0.571561 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.7328(13) 0.0839(9) 0.4045(8) 0.031(3) Uani 1 1 d . U . . .
H24A H 0.652213 0.074327 0.383922 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.810618 0.028920 0.397666 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.764447 0.158634 0.359762 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.1993(12) 0.1451(9) 0.7187(8) 0.025(2) Uani 1 1 d . U . . .
C26 C 0.2490(13) 0.0549(9) 0.8171(8) 0.033(3) Uani 1 1 d . U . . .
H26A H 0.307325 0.087689 0.838233 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.304891 -0.005641 0.801444 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.166021 0.025983 0.873437 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.1045(12) 0.2330(9) 0.7485(8) 0.027(3) Uani 1 1 d . U . . .
H27A H 0.025521 0.198274 0.806414 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.067206 0.288892 0.688958 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.159475 0.268591 0.769368 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.1151(13) 0.0931(10) 0.6805(8) 0.035(3) Uani 1 1 d . U . . .
H28A H 0.034529 0.057824 0.736381 0.053 Uiso 1 1 calc GR . . . .
H28B H 0.176937 0.037398 0.660188 0.053 Uiso 1 1 calc GR . . . .
H28C H 0.080357 0.151092 0.620663 0.053 Uiso 1 1 calc GR . . . .
C29 C 1.3559(11) 0.6304(8) -0.0815(8) 0.023(2) Uani 1 1 d . U . . .
C30 C 1.4891(11) 0.5495(9) -0.0667(8) 0.028(2) Uani 1 1 d . U . . .
H30A H 1.509867 0.532657 -0.000336 0.043 Uiso 1 1 calc GR . . . .
H30B H 1.569669 0.583472 -0.123363 0.043 Uiso 1 1 calc GR . . . .
H30C H 1.472558 0.480867 -0.067013 0.043 Uiso 1 1 calc GR . . . .
C31 C 1.3840(13) 0.7370(9) -0.0790(9) 0.032(2) Uani 1 1 d . U . . .
H31A H 1.300212 0.789695 -0.088737 0.047 Uiso 1 1 calc GR . . . .
H31B H 1.465594 0.770464 -0.134813 0.047 Uiso 1 1 calc GR . . . .
H31C H 1.403821 0.718561 -0.011981 0.047 Uiso 1 1 calc GR . . . .
C32 C 1.3315(12) 0.6646(9) -0.1901(7) 0.031(2) Uani 1 1 d . U . . .
H32A H 1.316791 0.598662 -0.195956 0.046 Uiso 1 1 calc GR . . . .
H32B H 1.414565 0.699720 -0.243006 0.046 Uiso 1 1 calc GR . . . .
H32C H 1.247656 0.717030 -0.200283 0.046 Uiso 1 1 calc GR . . . .
C33 C 0.9910(12) 0.3481(8) 0.0576(8) 0.024(2) Uani 1 1 d . U . . .
C34 C 0.9797(12) 0.2360(9) 0.1526(8) 0.031(3) Uani 1 1 d . U . . .
H34A H 1.075006 0.202226 0.161420 0.046 Uiso 1 1 calc GR . . . .
H34B H 0.930001 0.187136 0.142833 0.046 Uiso 1 1 calc GR . . . .
H34C H 0.926956 0.246945 0.214528 0.046 Uiso 1 1 calc GR . . . .
C35 C 0.8442(11) 0.3951(9) 0.0344(8) 0.029(2) Uani 1 1 d . U . . .
H35A H 0.782128 0.408541 0.092881 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.803392 0.341836 0.024098 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.853160 0.464998 -0.028508 0.044 Uiso 1 1 calc GR . . . .
C36 C 1.0815(13) 0.3241(10) -0.0345(8) 0.033(3) Uani 1 1 d . U . . .
H36A H 1.088277 0.392861 -0.098459 0.050 Uiso 1 1 calc GR . . . .
H36B H 1.037109 0.269797 -0.040995 0.050 Uiso 1 1 calc GR . . . .
H36C H 1.176702 0.294199 -0.022607 0.050 Uiso 1 1 calc GR . . . .
C101 C -0.0123(11) 0.5057(8) 0.5197(7) 0.017(2) Uani 1 1 d . U . . .
C102 C -0.0816(11) 0.5380(7) 0.6011(7) 0.0166(19) Uani 1 1 d . U . . .
C103 C -0.1918(11) 0.4780(8) 0.6734(7) 0.020(2) Uani 1 1 d . U . . .
H103 H -0.239570 0.500798 0.726832 0.024 Uiso 1 1 calc R . . . .
C104 C -0.2411(12) 0.3860(8) 0.6760(7) 0.018(2) Uani 1 1 d . U . . .
C105 C -0.1717(11) 0.3570(9) 0.5962(7) 0.018(2) Uani 1 1 d . U . . .
H105 H -0.203202 0.297044 0.593127 0.021 Uiso 1 1 calc R . . . .
C106 C -0.0541(12) 0.4129(8) 0.5175(7) 0.018(2) Uani 1 1 d . U . . .
C107 C 0.0167(11) 0.3648(7) 0.4486(7) 0.0163(19) Uani 1 1 d . U . . .
H107 H -0.023327 0.303563 0.454249 0.020 Uiso 1 1 calc R . . . .
C108 C 0.2145(8) 0.3367(5) 0.3157(5) 0.0173(15) Uani 1 1 d . U . . .
H108 H 0.200457 0.381071 0.243416 0.021 Uiso 1 1 calc R . . . .
C109 C 0.1730(11) 0.2211(8) 0.3515(7) 0.023(2) Uani 1 1 d . U . . .
H10C H 0.074107 0.224379 0.346787 0.028 Uiso 1 1 calc R . . . .
H10D H 0.179013 0.175670 0.424735 0.028 Uiso 1 1 calc R . . . .
C110 C 0.2746(9) 0.1679(7) 0.2820(7) 0.0329(19) Uani 1 1 d . U . . .
H11C H 0.250540 0.091048 0.306692 0.040 Uiso 1 1 calc R . . . .
H11D H 0.262855 0.210452 0.209752 0.040 Uiso 1 1 calc R . . . .
C111 C 0.4266(10) 0.1671(7) 0.2846(7) 0.034(2) Uani 1 1 d . U . . .
H11E H 0.489694 0.131756 0.240769 0.041 Uiso 1 1 calc R . . . .
H11F H 0.438697 0.122517 0.356550 0.041 Uiso 1 1 calc R . . . .
C112 C 0.4694(12) 0.2848(8) 0.2455(7) 0.021(2) Uani 1 1 d . U . . .
H11G H 0.568101 0.281864 0.250374 0.026 Uiso 1 1 calc R . . . .
H11H H 0.463996 0.328448 0.171985 0.026 Uiso 1 1 calc R . . . .
C113 C 0.3688(8) 0.3397(5) 0.3119(6) 0.0176(15) Uani 1 1 d . U . . .
H113 H 0.382798 0.296942 0.384318 0.021 Uiso 1 1 calc R . . . .
C114 C 0.4961(11) 0.5069(7) 0.2138(7) 0.0176(19) Uani 1 1 d . U . . .
H114 H 0.571818 0.462777 0.190734 0.021 Uiso 1 1 calc R . . . .
C115 C 0.5134(12) 0.6247(8) 0.1706(7) 0.018(2) Uani 1 1 d . U . . .
C116 C 0.6368(12) 0.6645(8) 0.0918(7) 0.021(2) Uani 1 1 d . U . . .
H116 H 0.706937 0.612423 0.076058 0.025 Uiso 1 1 calc R . . . .
C117 C 0.6585(12) 0.7746(9) 0.0378(7) 0.019(2) Uani 1 1 d . U . . .
C118 C 0.5516(12) 0.8491(8) 0.0664(7) 0.022(2) Uani 1 1 d . U . . .
H118 H 0.565018 0.926153 0.030844 0.026 Uiso 1 1 calc R . . . .
C119 C 0.4282(11) 0.8150(8) 0.1439(7) 0.019(2) Uani 1 1 d . U . . .
C120 C 0.4085(12) 0.6991(8) 0.2003(8) 0.0172(19) Uani 1 1 d . U . . .
C121 C -0.0260(11) 0.6300(8) 0.6103(7) 0.019(2) Uani 1 1 d . U . . .
C122 C -0.0279(12) 0.7408(8) 0.5134(7) 0.026(2) Uani 1 1 d . U . . .
H12C H 0.007007 0.797680 0.522445 0.039 Uiso 1 1 calc GR . . . .
H12D H -0.125022 0.763427 0.503529 0.039 Uiso 1 1 calc GR . . . .
H12E H 0.033216 0.731784 0.452384 0.039 Uiso 1 1 calc GR . . . .
C123 C -0.1163(13) 0.6504(9) 0.7051(8) 0.032(3) Uani 1 1 d . U . . .
H12F H -0.081408 0.712279 0.706508 0.047 Uiso 1 1 calc GR . . . .
H12G H -0.109044 0.583429 0.768927 0.047 Uiso 1 1 calc GR . . . .
H12H H -0.215573 0.668345 0.699727 0.047 Uiso 1 1 calc GR . . . .
C124 C 0.1282(12) 0.5970(9) 0.6240(8) 0.032(2) Uani 1 1 d . U . . .
H12I H 0.189414 0.590552 0.561897 0.048 Uiso 1 1 calc GR . . . .
H12J H 0.132075 0.525689 0.684539 0.048 Uiso 1 1 calc GR . . . .
H12K H 0.160989 0.653920 0.634362 0.048 Uiso 1 1 calc GR . . . .
C125 C -0.3611(11) 0.3230(8) 0.7644(7) 0.023(2) Uani 1 1 d . U . . .
C126 C -0.4991(11) 0.3988(8) 0.7580(7) 0.027(2) Uani 1 1 d . U . . .
H12L H -0.481792 0.470636 0.751468 0.041 Uiso 1 1 calc GR . . . .
H12M H -0.571916 0.364294 0.821056 0.041 Uiso 1 1 calc GR . . . .
H12N H -0.531585 0.409818 0.697428 0.041 Uiso 1 1 calc GR . . . .
C127 C -0.3823(12) 0.2186(9) 0.7598(8) 0.029(2) Uani 1 1 d . U . . .
H12O H -0.412369 0.237908 0.696063 0.043 Uiso 1 1 calc GR . . . .
H12P H -0.455221 0.177962 0.820070 0.043 Uiso 1 1 calc GR . . . .
H12Q H -0.292992 0.171957 0.760431 0.043 Uiso 1 1 calc GR . . . .
C128 C -0.3235(12) 0.2912(9) 0.8696(7) 0.030(2) Uani 1 1 d . U . . .
H12R H -0.233097 0.245993 0.872767 0.045 Uiso 1 1 calc GR . . . .
H12S H -0.398277 0.248764 0.926835 0.045 Uiso 1 1 calc GR . . . .
H12T H -0.315506 0.358719 0.875359 0.045 Uiso 1 1 calc GR . . . .
C129 C 0.7838(12) 0.8229(8) -0.0525(7) 0.021(2) Uani 1 1 d . U . . .
C130 C 0.7307(13) 0.9027(9) -0.1499(7) 0.035(3) Uani 1 1 d . U . . .
H13A H 0.678028 0.862654 -0.167885 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.811627 0.934021 -0.207369 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.668219 0.962656 -0.136969 0.052 Uiso 1 1 calc GR . . . .
C131 C 0.8815(12) 0.7321(9) -0.0784(8) 0.028(3) Uani 1 1 d . U . . .
H13D H 0.918506 0.678927 -0.017806 0.042 Uiso 1 1 calc GR . . . .
H13E H 0.960469 0.765837 -0.136745 0.042 Uiso 1 1 calc GR . . . .
H13F H 0.827711 0.693621 -0.097253 0.042 Uiso 1 1 calc GR . . . .
C132 C 0.8712(12) 0.8835(9) -0.0258(7) 0.030(2) Uani 1 1 d . U . . .
H13G H 0.811980 0.944812 -0.013329 0.045 Uiso 1 1 calc GR . . . .
H13H H 0.952505 0.912779 -0.083778 0.045 Uiso 1 1 calc GR . . . .
H13I H 0.905128 0.831653 0.036614 0.045 Uiso 1 1 calc GR . . . .
C133 C 0.3107(11) 0.9022(8) 0.1624(8) 0.021(2) Uani 1 1 d . U . . .
C134 C 0.1763(12) 0.8877(9) 0.1374(9) 0.033(3) Uani 1 1 d . U . . .
H13J H 0.101668 0.944266 0.145266 0.049 Uiso 1 1 calc GR . . . .
H13K H 0.143576 0.813838 0.185109 0.049 Uiso 1 1 calc GR . . . .
H13L H 0.198443 0.895726 0.065883 0.049 Uiso 1 1 calc GR . . . .
C135 C 0.2767(12) 0.8866(8) 0.2754(8) 0.026(2) Uani 1 1 d . U . . .
H13M H 0.355214 0.909978 0.287400 0.039 Uiso 1 1 calc GR . . . .
H13N H 0.263603 0.808323 0.322216 0.039 Uiso 1 1 calc GR . . . .
H13O H 0.189636 0.931666 0.288549 0.039 Uiso 1 1 calc GR . . . .
C136 C 0.3510(13) 1.0210(8) 0.0933(8) 0.031(3) Uani 1 1 d . U . . .
H13P H 0.435495 1.032415 0.108411 0.047 Uiso 1 1 calc GR . . . .
H13Q H 0.272370 1.072585 0.106743 0.047 Uiso 1 1 calc GR . . . .
H13R H 0.370885 1.034446 0.020356 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.902(7) . ?
Cu1 O2 1.893(7) . ?
Cu1 N1 1.916(8) . ?
Cu1 N2 1.935(8) . ?
Cu11 O101 1.896(7) . ?
Cu11 O102 1.879(7) . ?
Cu11 N101 1.920(8) . ?
Cu11 N102 1.928(8) . ?
O1 C1 1.307(13) . ?
O2 C20 1.287(13) . ?
O101 C101 1.332(12) . ?
O102 C120 1.305(13) . ?
N1 C7 1.297(12) . ?
N1 C8 1.477(10) . ?
N2 C13 1.490(9) . ?
N2 C14 1.255(13) . ?
N101 C107 1.305(12) . ?
N101 C108 1.483(9) . ?
N102 C113 1.487(10) . ?
N102 C114 1.265(12) . ?
C1 C2 1.445(14) . ?
C1 C6 1.434(14) . ?
C2 C3 1.359(15) . ?
C2 C21 1.535(14) . ?
C3 C4 1.406(14) . ?
C4 C5 1.370(14) . ?
C4 C25 1.535(16) . ?
C5 C6 1.402(15) . ?
C6 C7 1.432(14) . ?
C8 C9 1.523(12) . ?
C8 C13 1.531(10) . ?
C9 C10 1.523(14) . ?
C10 C11 1.537(11) . ?
C11 C12 1.517(11) . ?
C12 C13 1.529(12) . ?
C14 C15 1.451(14) . ?
C15 C16 1.393(15) . ?
C15 C20 1.444(15) . ?
C16 C17 1.359(14) . ?
C17 C18 1.419(14) . ?
C17 C29 1.537(15) . ?
C18 C19 1.397(15) . ?
C19 C20 1.462(14) . ?
C19 C33 1.529(14) . ?
C21 C22 1.513(14) . ?
C21 C23 1.548(14) . ?
C21 C24 1.551(13) . ?
C25 C26 1.557(13) . ?
C25 C27 1.520(14) . ?
C25 C28 1.543(15) . ?
C29 C30 1.539(13) . ?
C29 C31 1.546(14) . ?
C29 C32 1.541(13) . ?
C33 C34 1.530(13) . ?
C33 C35 1.534(13) . ?
C33 C36 1.542(14) . ?
C101 C102 1.420(13) . ?
C101 C106 1.418(14) . ?
C102 C103 1.372(14) . ?
C102 C121 1.533(14) . ?
C103 C104 1.409(14) . ?
C104 C105 1.375(14) . ?
C104 C125 1.529(14) . ?
C105 C106 1.432(15) . ?
C106 C107 1.409(14) . ?
C108 C109 1.510(12) . ?
C108 C113 1.516(10) . ?
C109 C110 1.550(12) . ?
C110 C111 1.510(12) . ?
C111 C112 1.532(13) . ?
C112 C113 1.530(12) . ?
C114 C115 1.453(14) . ?
C115 C116 1.418(15) . ?
C115 C120 1.424(14) . ?
C116 C117 1.365(15) . ?
C117 C118 1.429(14) . ?
C117 C129 1.524(15) . ?
C118 C119 1.399(15) . ?
C119 C120 1.430(14) . ?
C119 C133 1.550(14) . ?
C121 C122 1.540(12) . ?
C121 C123 1.549(13) . ?
C121 C124 1.547(14) . ?
C125 C126 1.538(13) . ?
C125 C127 1.508(15) . ?
C125 C128 1.558(13) . ?
C129 C130 1.526(12) . ?
C129 C131 1.536(14) . ?
C129 C132 1.534(14) . ?
C133 C134 1.546(14) . ?
C133 C135 1.536(13) . ?
C133 C136 1.525(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 93.2(3) . . ?
O1 Cu1 N2 169.7(3) . . ?
O2 Cu1 O1 91.3(3) . . ?
O2 Cu1 N1 168.9(3) . . ?
O2 Cu1 N2 92.7(3) . . ?
N1 Cu1 N2 84.7(3) . . ?
O101 Cu11 N101 94.1(3) . . ?
O101 Cu11 N102 161.9(3) . . ?
O102 Cu11 O101 92.1(3) . . ?
O102 Cu11 N101 161.6(3) . . ?
O102 Cu11 N102 94.0(3) . . ?
N101 Cu11 N102 85.4(3) . . ?
C1 O1 Cu1 127.5(6) . . ?
C20 O2 Cu1 127.1(7) . . ?
C101 O101 Cu11 128.0(6) . . ?
C120 O102 Cu11 128.1(6) . . ?
C7 N1 Cu1 124.4(6) . . ?
C7 N1 C8 121.1(8) . . ?
C8 N1 Cu1 114.4(6) . . ?
C13 N2 Cu1 112.2(6) . . ?
C14 N2 Cu1 124.7(7) . . ?
C14 N2 C13 123.0(8) . . ?
C107 N101 Cu11 125.2(6) . . ?
C107 N101 C108 123.8(8) . . ?
C108 N101 Cu11 111.0(5) . . ?
C113 N102 Cu11 110.3(6) . . ?
C114 N102 Cu11 125.8(7) . . ?
C114 N102 C113 123.9(8) . . ?
O1 C1 C2 119.7(9) . . ?
O1 C1 C6 122.9(10) . . ?
C6 C1 C2 117.3(11) . . ?
C1 C2 C21 119.9(10) . . ?
C3 C2 C1 117.3(9) . . ?
C3 C2 C21 122.5(9) . . ?
C2 C3 C4 126.7(10) . . ?
C3 C4 C25 121.0(9) . . ?
C5 C4 C3 115.7(10) . . ?
C5 C4 C25 123.2(9) . . ?
C4 C5 C6 122.2(9) . . ?
C5 C6 C1 120.7(10) . . ?
C5 C6 C7 116.5(9) . . ?
C7 C6 C1 121.7(11) . . ?
N1 C7 C6 125.9(9) . . ?
N1 C8 C9 118.1(7) . . ?
N1 C8 C13 106.2(6) . . ?
C9 C8 C13 109.7(6) . . ?
C8 C9 C10 110.4(8) . . ?
C9 C10 C11 112.6(7) . . ?
C12 C11 C10 112.4(7) . . ?
C11 C12 C13 109.2(8) . . ?
N2 C13 C8 107.7(6) . . ?
N2 C13 C12 116.8(7) . . ?
C12 C13 C8 110.4(6) . . ?
N2 C14 C15 126.4(10) . . ?
C16 C15 C14 117.2(10) . . ?
C16 C15 C20 122.1(9) . . ?
C20 C15 C14 119.7(10) . . ?
C17 C16 C15 122.6(11) . . ?
C16 C17 C18 117.0(10) . . ?
C16 C17 C29 123.9(10) . . ?
C18 C17 C29 118.9(9) . . ?
C19 C18 C17 124.0(9) . . ?
C18 C19 C20 118.6(10) . . ?
C18 C19 C33 121.5(9) . . ?
C20 C19 C33 119.8(10) . . ?
O2 C20 C15 124.7(10) . . ?
O2 C20 C19 119.8(10) . . ?
C15 C20 C19 115.4(10) . . ?
C2 C21 C23 111.1(9) . . ?
C2 C21 C24 111.9(8) . . ?
C22 C21 C2 110.2(8) . . ?
C22 C21 C23 107.9(8) . . ?
C22 C21 C24 108.9(10) . . ?
C23 C21 C24 106.8(8) . . ?
C4 C25 C26 108.0(9) . . ?
C4 C25 C28 109.2(8) . . ?
C27 C25 C4 112.3(9) . . ?
C27 C25 C26 107.7(8) . . ?
C27 C25 C28 109.6(9) . . ?
C28 C25 C26 110.0(9) . . ?
C17 C29 C30 109.6(8) . . ?
C17 C29 C31 111.9(9) . . ?
C17 C29 C32 110.9(8) . . ?
C30 C29 C31 108.4(9) . . ?
C30 C29 C32 109.2(8) . . ?
C32 C29 C31 106.7(8) . . ?
C19 C33 C34 113.0(8) . . ?
C19 C33 C35 108.2(8) . . ?
C19 C33 C36 112.2(10) . . ?
C34 C33 C35 110.1(9) . . ?
C34 C33 C36 106.0(8) . . ?
C35 C33 C36 107.1(8) . . ?
O101 C101 C102 118.8(9) . . ?
O101 C101 C106 120.9(9) . . ?
C106 C101 C102 120.3(10) . . ?
C101 C102 C121 120.3(10) . . ?
C103 C102 C101 116.9(9) . . ?
C103 C102 C121 122.6(9) . . ?
C102 C103 C104 126.3(9) . . ?
C103 C104 C125 120.9(9) . . ?
C105 C104 C103 115.3(10) . . ?
C105 C104 C125 123.8(10) . . ?
C104 C105 C106 123.0(10) . . ?
C101 C106 C105 118.1(9) . . ?
C107 C106 C101 125.6(11) . . ?
C107 C106 C105 116.1(9) . . ?
N101 C107 C106 125.3(10) . . ?
N101 C108 C109 116.3(7) . . ?
N101 C108 C113 105.3(6) . . ?
C109 C108 C113 113.1(6) . . ?
C108 C109 C110 109.0(8) . . ?
C111 C110 C109 110.5(7) . . ?
C110 C111 C112 111.4(7) . . ?
C113 C112 C111 108.9(8) . . ?
N102 C113 C108 105.8(6) . . ?
N102 C113 C112 115.8(7) . . ?
C108 C113 C112 112.3(7) . . ?
N102 C114 C115 125.9(9) . . ?
C116 C115 C114 116.8(9) . . ?
C116 C115 C120 120.7(10) . . ?
C120 C115 C114 122.4(10) . . ?
C117 C116 C115 122.5(10) . . ?
C116 C117 C118 116.5(10) . . ?
C116 C117 C129 124.9(9) . . ?
C118 C117 C129 118.6(9) . . ?
C119 C118 C117 123.7(10) . . ?
C118 C119 C120 118.8(9) . . ?
C118 C119 C133 120.2(9) . . ?
C120 C119 C133 120.9(10) . . ?
O102 C120 C115 123.2(10) . . ?
O102 C120 C119 119.1(9) . . ?
C115 C120 C119 117.7(10) . . ?
C102 C121 C122 111.8(7) . . ?
C102 C121 C123 111.5(9) . . ?
C102 C121 C124 109.9(8) . . ?
C122 C121 C123 107.4(8) . . ?
C122 C121 C124 108.2(9) . . ?
C124 C121 C123 107.8(8) . . ?
C104 C125 C126 109.2(8) . . ?
C104 C125 C128 108.7(9) . . ?
C126 C125 C128 108.9(8) . . ?
C127 C125 C104 111.8(9) . . ?
C127 C125 C126 109.5(9) . . ?
C127 C125 C128 108.7(8) . . ?
C117 C129 C130 109.9(9) . . ?
C117 C129 C131 111.5(9) . . ?
C117 C129 C132 110.2(8) . . ?
C130 C129 C131 106.7(8) . . ?
C130 C129 C132 110.0(9) . . ?
C132 C129 C131 108.4(9) . . ?
C134 C133 C119 107.9(8) . . ?
C135 C133 C119 111.4(8) . . ?
C135 C133 C134 109.4(9) . . ?
C136 C133 C119 112.8(9) . . ?
C136 C133 C134 108.0(8) . . ?
C136 C133 C135 107.3(8) . . ?

_olex2_date_sample_data_collection 2017-03-20
_olex2_date_sample_submission    2017-02-16
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id SS269
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# 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_2019ncs0339z_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1954037'
loop_
_audit_author_name
_audit_author_address
'Graham J. Tizzard'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 Cu N2 O2'
_chemical_formula_sum            'C36 H52 Cu N2 O2'
_chemical_formula_weight         608.33
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C71 H103 Cu2 N4 O4 '
_chemical_oxdiff_usercomment     SS779-MD065
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.8853(2)
_cell_length_b                   13.5954(3)
_cell_length_c                   14.8780(2)
_cell_angle_alpha                62.868(2)
_cell_angle_beta                 73.374(2)
_cell_angle_gamma                78.798(2)
_cell_volume                     1700.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.9360
_cell_measurement_theta_min      4.6560
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             654
_exptl_crystal_recrystallization_method 'as supplied'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19916
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    1.00    --    5.00   0.00-180.00  356
  2  ω    -84.00  94.00   0.50    1.00    --    5.00  59.00 -30.00  356
  3  ω   -179.00  -1.00   0.50    3.00    --  -90.00  59.00 169.19  356
  4  ω   -179.00  -1.00   0.50    3.00    --  -90.00  58.00-123.64  356
  5  ω   -179.00  -1.00   0.50    3.00    --  -90.00  56.00 -38.12  356
  6  ω   -179.00  -1.00   0.50    3.00    --  -90.00  59.00  90.12  356
  7  ω   -179.00  -1.00   0.50    3.00    --  -90.00  39.00  30.00  356
  8  ω   -142.00 -17.00   0.50    3.00    --  -90.00  59.00  28.33  250
  9  ω   -179.00  -1.00   0.50    3.00    --  -90.00  55.00 110.46  356
 10  ω   -142.00 -17.00   0.50    3.00    --  -90.00  59.00  28.33  250
 11  ω   -137.00 -84.00   0.50    3.00    --  -90.00  49.00 -90.00  106
 12  ω    -42.00  -2.00   0.50    3.00    --  -90.00  49.00 -90.00   80
 13  ω   -179.00 -88.00   0.50    3.00    --  -90.00  10.00-120.00  182
 14  ω    -84.00  -2.00   0.50    3.00    --  -90.00  10.00-120.00  164
 15  ω    -88.00 -62.00   0.50    3.00    --  -90.00  59.00 169.19   52
 16  ω   -178.00-131.00   0.50    3.00    --  -90.00  58.00 -19.30   94
 17  ω   -177.00-152.00   0.50    3.00    --  -90.00  58.00-140.40   50
 18  ω    -55.00  -1.00   0.50    3.00    --  -90.00  58.00-140.40  108
 19  ω   -177.00  -3.00   0.50    3.00    --  -90.00  59.00-151.66  348
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  Dot_HyPix
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253185000
_diffrn_orient_matrix_UB_12      0.0007394000
_diffrn_orient_matrix_UB_13      0.1068268000
_diffrn_orient_matrix_UB_21      0.0101182000
_diffrn_orient_matrix_UB_22      -0.1276745000
_diffrn_orient_matrix_UB_23      0.0516766000
_diffrn_orient_matrix_UB_31      0.1607279000
_diffrn_orient_matrix_UB_32      -0.0016223000
_diffrn_orient_matrix_UB_33      -0.0138019000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.723
_reflns_Friedel_fraction_max     0.717
_reflns_number_gt                17893
_reflns_number_total             19916
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.030(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         19916
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.008
_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)+(0.1427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1711
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8241(7)
 0.1759(7)
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:
 C1(H1), C6(H6), C101(H101), C106(H106)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C102(H10A,H10B),
 C103(H10C,H10D), C104(H10E,H10F), C105(H10G,H10H)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26), C107(H107),
 C109(H109), C111(H111), C122(H122), C124(H124), C126(H126)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C115(H11A,H11B,H11C), C116(H11D,H11E,H11F), C117(H11G,
 H11H,H11I), C119(H11J,H11K,H11L), C120(H12A,H12B,H12C), C121(H12D,H12E,H12F),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C134(H13J,
 H13K,H13L), C135(H13M,H13N,H13O), C136(H13P,H13Q,H13R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73538(7) 0.53316(5) 0.50849(5) 0.0233(2) Uani 1 1 d . . . . .
O1 O 0.7903(5) 0.6809(4) 0.4309(3) 0.0264(10) Uani 1 1 d . . . . .
O2 O 0.6176(6) 0.5682(4) 0.6181(4) 0.0281(10) Uani 1 1 d . . . . .
N1 N 0.8754(7) 0.4799(4) 0.4160(4) 0.0257(12) Uani 1 1 d . . . . .
N2 N 0.6635(6) 0.3887(4) 0.5678(4) 0.0246(11) Uani 1 1 d . . . . .
C1 C 0.8418(7) 0.3761(5) 0.4222(4) 0.0253(12) Uani 1 1 d . . . . .
H1 H 0.774663 0.396200 0.376297 0.030 Uiso 1 1 calc R . . . .
C2 C 0.9653(8) 0.3042(6) 0.3888(6) 0.0314(15) Uani 1 1 d . . . . .
H2A H 1.034007 0.281800 0.433079 0.038 Uiso 1 1 calc R . . . .
H2B H 1.014363 0.347145 0.316106 0.038 Uiso 1 1 calc R . . . .
C3 C 0.9110(8) 0.2012(6) 0.3984(5) 0.0361(15) Uani 1 1 d . . . . .
H3A H 0.992733 0.151748 0.383032 0.043 Uiso 1 1 calc R . . . .
H3B H 0.853672 0.223682 0.346495 0.043 Uiso 1 1 calc R . . . .
C4 C 0.8207(8) 0.1372(5) 0.5071(6) 0.0380(15) Uani 1 1 d . . . . .
H4A H 0.780024 0.076016 0.507399 0.046 Uiso 1 1 calc R . . . .
H4B H 0.882040 0.104106 0.557606 0.046 Uiso 1 1 calc R . . . .
C5 C 0.7006(8) 0.2114(6) 0.5412(5) 0.0306(15) Uani 1 1 d . . . . .
H5A H 0.632159 0.237666 0.496216 0.037 Uiso 1 1 calc R . . . .
H5B H 0.650007 0.168841 0.613510 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7621(6) 0.3100(5) 0.5334(4) 0.0249(11) Uani 1 1 d . . . . .
H6 H 0.833484 0.279456 0.577323 0.030 Uiso 1 1 calc R . . . .
C7 C 0.9876(8) 0.5297(6) 0.3546(5) 0.0268(15) Uani 1 1 d . . . . .
H7 H 1.060305 0.488610 0.325531 0.032 Uiso 1 1 calc R . . . .
C8 C 1.0118(8) 0.6421(6) 0.3267(5) 0.0254(14) Uani 1 1 d . . . . .
C9 C 1.1362(8) 0.6831(6) 0.2529(5) 0.0266(15) Uani 1 1 d . . . . .
H9 H 1.206096 0.632374 0.234825 0.032 Uiso 1 1 calc R . . . .
C10 C 1.1612(8) 0.7923(6) 0.2061(5) 0.0269(14) Uani 1 1 d . . . . .
C11 C 1.0536(8) 0.8654(5) 0.2336(5) 0.0264(14) Uani 1 1 d . . . . .
H11 H 1.069302 0.941982 0.201279 0.032 Uiso 1 1 calc R . . . .
C12 C 0.9254(8) 0.8322(5) 0.3055(5) 0.0256(13) Uani 1 1 d . . . . .
C13 C 0.9042(8) 0.7150(6) 0.3588(5) 0.0257(14) Uani 1 1 d . . . . .
C14 C 1.2927(9) 0.8410(6) 0.1211(5) 0.0303(15) Uani 1 1 d . . . . .
C15 C 1.3878(9) 0.7514(6) 0.0915(6) 0.0362(16) Uani 1 1 d . . . . .
H15A H 1.471340 0.784400 0.037841 0.054 Uiso 1 1 calc GR . . . .
H15B H 1.334838 0.720569 0.064928 0.054 Uiso 1 1 calc GR . . . .
H15C H 1.417773 0.692217 0.152806 0.054 Uiso 1 1 calc GR . . . .
C16 C 1.3767(9) 0.8914(7) 0.1585(6) 0.0389(17) Uani 1 1 d . . . . .
H16A H 1.318124 0.951406 0.173558 0.058 Uiso 1 1 calc GR . . . .
H16B H 1.461504 0.920986 0.104541 0.058 Uiso 1 1 calc GR . . . .
H16C H 1.404747 0.834306 0.221554 0.058 Uiso 1 1 calc GR . . . .
C17 C 1.2461(9) 0.9311(6) 0.0223(6) 0.0398(17) Uani 1 1 d . . . . .
H17A H 1.184605 0.989403 0.038630 0.060 Uiso 1 1 calc GR . . . .
H17B H 1.194369 0.897766 -0.002802 0.060 Uiso 1 1 calc GR . . . .
H17C H 1.329927 0.963308 -0.031542 0.060 Uiso 1 1 calc GR . . . .
C18 C 0.8056(8) 0.9177(5) 0.3214(5) 0.0280(14) Uani 1 1 d . . . . .
C19 C 0.8501(9) 1.0372(6) 0.2538(6) 0.0352(16) Uani 1 1 d . . . . .
H19A H 0.772102 1.089507 0.266223 0.053 Uiso 1 1 calc GR . . . .
H19B H 0.873195 1.051592 0.180502 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.933396 1.046347 0.271778 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.7594(9) 0.9023(6) 0.4345(5) 0.0353(16) Uani 1 1 d . . . . .
H20A H 0.683512 0.958739 0.440463 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.840231 0.909782 0.456055 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.724908 0.828416 0.479109 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.6783(9) 0.9065(6) 0.2879(6) 0.0339(15) Uani 1 1 d . . . . .
H21A H 0.640290 0.834329 0.334854 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.708520 0.912463 0.216985 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.604869 0.965670 0.290480 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.5432(8) 0.3634(6) 0.6317(5) 0.0274(15) Uani 1 1 d . . . . .
H22 H 0.505757 0.299129 0.641371 0.033 Uiso 1 1 calc R . . . .
C23 C 0.4606(8) 0.4228(6) 0.6896(5) 0.0258(14) Uani 1 1 d . . . . .
C24 C 0.3374(8) 0.3743(6) 0.7639(5) 0.0272(14) Uani 1 1 d . . . . .
H24 H 0.304701 0.313853 0.762507 0.033 Uiso 1 1 calc R . . . .
C25 C 0.2646(8) 0.4105(5) 0.8365(5) 0.0274(14) Uani 1 1 d . . . . .
C26 C 0.3170(8) 0.4991(6) 0.8374(5) 0.0296(14) Uani 1 1 d . . . . .
H26 H 0.266995 0.524705 0.888493 0.036 Uiso 1 1 calc R . . . .
C27 C 0.4374(8) 0.5517(5) 0.7683(5) 0.0272(14) Uani 1 1 d . . . . .
C28 C 0.5096(8) 0.5162(6) 0.6881(5) 0.0248(13) Uani 1 1 d . . . . .
C29 C 0.1345(8) 0.3551(6) 0.9214(5) 0.0301(15) Uani 1 1 d . . . . .
C30 C 0.1607(9) 0.3215(7) 1.0300(5) 0.0363(16) Uani 1 1 d . . . . .
H30A H 0.183052 0.386698 1.033419 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.240089 0.264903 1.042044 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.075392 0.291648 1.083275 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.1076(9) 0.2491(7) 0.9186(6) 0.0374(16) Uani 1 1 d . . . . .
H31A H 0.192183 0.197400 0.926738 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.085963 0.267825 0.852038 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.027376 0.214490 0.975154 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.0030(8) 0.4365(6) 0.9058(5) 0.0350(15) Uani 1 1 d . . . . .
H32A H -0.077936 0.403255 0.962297 0.053 Uiso 1 1 calc GR . . . .
H32B H -0.017447 0.453145 0.839414 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.020352 0.505089 0.905737 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.5003(8) 0.6372(6) 0.7830(5) 0.0298(15) Uani 1 1 d . . . . .
C34 C 0.5133(9) 0.7488(6) 0.6862(6) 0.0360(16) Uani 1 1 d . . . . .
H34A H 0.418676 0.781995 0.675418 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.568616 0.736676 0.625481 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.560954 0.798812 0.696068 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.4088(9) 0.6603(7) 0.8754(6) 0.0413(18) Uani 1 1 d . . . . .
H35A H 0.314186 0.690943 0.862758 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.453062 0.713697 0.883139 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.400861 0.591088 0.938893 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.6469(9) 0.5915(7) 0.8054(6) 0.0375(16) Uani 1 1 d . . . . .
H36A H 0.685776 0.643950 0.817919 0.056 Uiso 1 1 calc GR . . . .
H36B H 0.709707 0.580881 0.745715 0.056 Uiso 1 1 calc GR . . . .
H36C H 0.639327 0.520255 0.866827 0.056 Uiso 1 1 calc GR . . . .
Cu10 Cu 1.26544(7) 0.46022(5) 0.49414(5) 0.0234(2) Uani 1 1 d . . . . .
O101 O 1.1962(6) 0.3178(4) 0.5645(4) 0.0297(11) Uani 1 1 d . . . . .
O102 O 1.3978(6) 0.4217(4) 0.3938(4) 0.0287(11) Uani 1 1 d . . . . .
N101 N 1.1045(6) 0.5275(4) 0.5599(4) 0.0223(11) Uani 1 1 d . . . . .
N102 N 1.3587(6) 0.5883(4) 0.4613(4) 0.0218(10) Uani 1 1 d . . . . .
C101 C 1.1233(7) 0.6453(4) 0.5280(4) 0.0255(12) Uani 1 1 d . . . . .
H101 H 1.109645 0.688028 0.455509 0.031 Uiso 1 1 calc R . . . .
C102 C 1.0220(8) 0.7004(6) 0.5941(5) 0.0296(14) Uani 1 1 d . . . . .
H10A H 1.026646 0.656717 0.667790 0.035 Uiso 1 1 calc R . . . .
H10B H 0.923638 0.703449 0.588759 0.035 Uiso 1 1 calc R . . . .
C103 C 1.0648(8) 0.8186(5) 0.5553(6) 0.0366(15) Uani 1 1 d . . . . .
H10C H 1.052122 0.863646 0.483632 0.044 Uiso 1 1 calc R . . . .
H10D H 1.002489 0.853452 0.599732 0.044 Uiso 1 1 calc R . . . .
C104 C 1.2175(8) 0.8170(6) 0.5574(6) 0.0393(15) Uani 1 1 d . . . . .
H10E H 1.229312 0.774273 0.629564 0.047 Uiso 1 1 calc R . . . .
H10F H 1.241740 0.893766 0.533023 0.047 Uiso 1 1 calc R . . . .
C105 C 1.3187(8) 0.7648(5) 0.4884(5) 0.0298(14) Uani 1 1 d . . . . .
H10G H 1.312769 0.810266 0.415216 0.036 Uiso 1 1 calc R . . . .
H10H H 1.417339 0.761843 0.493265 0.036 Uiso 1 1 calc R . . . .
C106 C 1.2776(7) 0.6481(5) 0.5243(4) 0.0257(12) Uani 1 1 d . . . . .
H106 H 1.291963 0.603397 0.596404 0.031 Uiso 1 1 calc R . . . .
C107 C 0.9941(7) 0.4779(5) 0.6259(5) 0.0230(13) Uani 1 1 d . . . . .
H107 H 0.917818 0.521817 0.648623 0.028 Uiso 1 1 calc R . . . .
C108 C 0.9787(8) 0.3609(6) 0.6675(5) 0.0254(14) Uani 1 1 d . . . . .
C109 C 0.8547(8) 0.3216(6) 0.7484(5) 0.0239(14) Uani 1 1 d . . . . .
H109 H 0.785454 0.373171 0.765556 0.029 Uiso 1 1 calc R . . . .
C110 C 0.8347(8) 0.2100(6) 0.8015(5) 0.0271(14) Uani 1 1 d . . . . .
C111 C 0.9399(8) 0.1382(6) 0.7729(5) 0.0307(15) Uani 1 1 d . . . . .
H111 H 0.925534 0.061300 0.808593 0.037 Uiso 1 1 calc R . . . .
C112 C 1.0634(8) 0.1689(6) 0.6972(5) 0.0282(14) Uani 1 1 d . . . . .
C113 C 1.0810(8) 0.2858(5) 0.6401(5) 0.0255(14) Uani 1 1 d . . . . .
C114 C 0.7075(8) 0.1632(6) 0.8922(5) 0.0299(15) Uani 1 1 d . . . . .
C115 C 0.6101(9) 0.2529(6) 0.9185(5) 0.0346(16) Uani 1 1 d . . . . .
H11A H 0.664545 0.293613 0.934430 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.533782 0.218432 0.978791 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.569504 0.304221 0.859126 0.052 Uiso 1 1 calc GR . . . .
C116 C 0.7626(9) 0.0817(6) 0.9888(5) 0.0368(16) Uani 1 1 d . . . . .
H11D H 0.829716 0.025352 0.972981 0.055 Uiso 1 1 calc GR . . . .
H11E H 0.683033 0.045806 1.045304 0.055 Uiso 1 1 calc GR . . . .
H11F H 0.810341 0.121905 1.009894 0.055 Uiso 1 1 calc GR . . . .
C117 C 0.6192(9) 0.1016(6) 0.8657(5) 0.0385(17) Uani 1 1 d . . . . .
H11G H 0.581710 0.153887 0.805120 0.058 Uiso 1 1 calc GR . . . .
H11H H 0.540511 0.069518 0.924956 0.058 Uiso 1 1 calc GR . . . .
H11I H 0.679514 0.042282 0.850374 0.058 Uiso 1 1 calc GR . . . .
C118 C 1.1802(8) 0.0834(5) 0.6781(5) 0.0306(15) Uani 1 1 d . . . . .
C119 C 1.1403(9) -0.0359(6) 0.7475(6) 0.0368(16) Uani 1 1 d . . . . .
H11J H 1.121930 -0.049598 0.820409 0.055 Uiso 1 1 calc GR . . . .
H11K H 1.218445 -0.087260 0.733270 0.055 Uiso 1 1 calc GR . . . .
H11L H 1.055128 -0.047241 0.733285 0.055 Uiso 1 1 calc GR . . . .
C120 C 1.3151(9) 0.0966(6) 0.7017(6) 0.0376(16) Uani 1 1 d . . . . .
H12A H 1.346581 0.171076 0.655266 0.056 Uiso 1 1 calc GR . . . .
H12B H 1.389506 0.041228 0.691021 0.056 Uiso 1 1 calc GR . . . .
H12C H 1.295328 0.085975 0.773807 0.056 Uiso 1 1 calc GR . . . .
C121 C 1.2141(8) 0.0987(6) 0.5640(6) 0.0320(15) Uani 1 1 d . . . . .
H12D H 1.131847 0.082231 0.550354 0.048 Uiso 1 1 calc GR . . . .
H12E H 1.295546 0.048212 0.552758 0.048 Uiso 1 1 calc GR . . . .
H12F H 1.236415 0.175406 0.516979 0.048 Uiso 1 1 calc GR . . . .
C122 C 1.4744(7) 0.6205(5) 0.3923(5) 0.0229(13) Uani 1 1 d . . . . .
H122 H 1.513971 0.681679 0.387269 0.028 Uiso 1 1 calc R . . . .
C123 C 1.5485(8) 0.5715(6) 0.3222(5) 0.0258(14) Uani 1 1 d . . . . .
C124 C 1.6630(8) 0.6284(6) 0.2441(5) 0.0249(14) Uani 1 1 d . . . . .
H124 H 1.693531 0.688972 0.246665 0.030 Uiso 1 1 calc R . . . .
C125 C 1.7319(8) 0.5988(5) 0.1642(5) 0.0274(14) Uani 1 1 d . . . . .
C126 C 1.6838(8) 0.5061(6) 0.1663(5) 0.0280(14) Uani 1 1 d . . . . .
H126 H 1.732217 0.482702 0.113443 0.034 Uiso 1 1 calc R . . . .
C127 C 1.5722(8) 0.4473(5) 0.2389(5) 0.0270(14) Uani 1 1 d . . . . .
C128 C 1.5038(8) 0.4786(6) 0.3220(5) 0.0251(14) Uani 1 1 d . . . . .
C129 C 1.8535(8) 0.6620(6) 0.0751(5) 0.0290(14) Uani 1 1 d . . . . .
C130 C 1.8158(8) 0.6940(6) -0.0292(5) 0.0344(15) Uani 1 1 d . . . . .
H13A H 1.810557 0.626566 -0.036082 0.052 Uiso 1 1 calc GR . . . .
H13B H 1.888961 0.738408 -0.086341 0.052 Uiso 1 1 calc GR . . . .
H13C H 1.724140 0.737170 -0.031205 0.052 Uiso 1 1 calc GR . . . .
C131 C 1.9905(9) 0.5869(6) 0.0809(5) 0.0356(16) Uani 1 1 d . . . . .
H13D H 2.017843 0.569286 0.145272 0.053 Uiso 1 1 calc GR . . . .
H13E H 2.065765 0.625004 0.021405 0.053 Uiso 1 1 calc GR . . . .
H13F H 1.975855 0.518230 0.079844 0.053 Uiso 1 1 calc GR . . . .
C132 C 1.8744(9) 0.7677(6) 0.0794(5) 0.0345(16) Uani 1 1 d . . . . .
H13G H 1.785756 0.814954 0.076963 0.052 Uiso 1 1 calc GR . . . .
H13H H 1.948882 0.807392 0.020083 0.052 Uiso 1 1 calc GR . . . .
H13I H 1.902082 0.748755 0.143946 0.052 Uiso 1 1 calc GR . . . .
C133 C 1.5172(8) 0.3540(6) 0.2299(5) 0.0291(14) Uani 1 1 d . . . . .
C134 C 1.3643(9) 0.3896(6) 0.2154(6) 0.0381(16) Uani 1 1 d . . . . .
H13J H 1.330528 0.334672 0.203044 0.057 Uiso 1 1 calc GR . . . .
H13K H 1.361906 0.461983 0.155948 0.057 Uiso 1 1 calc GR . . . .
H13L H 1.303078 0.394831 0.278055 0.057 Uiso 1 1 calc GR . . . .
C135 C 1.5199(8) 0.2439(5) 0.3267(5) 0.0299(14) Uani 1 1 d . . . . .
H13M H 1.617875 0.219075 0.333455 0.045 Uiso 1 1 calc GR . . . .
H13N H 1.478950 0.187961 0.320180 0.045 Uiso 1 1 calc GR . . . .
H13O H 1.464455 0.254334 0.388258 0.045 Uiso 1 1 calc GR . . . .
C136 C 1.6055(9) 0.3341(6) 0.1357(5) 0.0379(18) Uani 1 1 d . . . . .
H13P H 1.705034 0.317116 0.140099 0.057 Uiso 1 1 calc GR . . . .
H13Q H 1.596789 0.400837 0.072056 0.057 Uiso 1 1 calc GR . . . .
H13R H 1.571050 0.271712 0.134902 0.057 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 1.900(5) . ?
Cu1 O2 1.910(5) . ?
Cu1 N1 1.940(6) . ?
Cu1 N2 1.935(6) . ?
O1 C13 1.300(9) . ?
O2 C28 1.308(9) . ?
N1 C1 1.468(8) . ?
N1 C7 1.292(10) . ?
N2 C6 1.472(8) . ?
N2 C22 1.284(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(9) . ?
C1 C6 1.529(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.530(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.521(9) . ?
C6 H6 1.0000 . ?
C7 H7 0.9500 . ?
C7 C8 1.440(10) . ?
C8 C9 1.401(11) . ?
C8 C13 1.440(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(10) . ?
C10 C11 1.414(10) . ?
C10 C14 1.535(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(10) . ?
C12 C13 1.447(10) . ?
C12 C18 1.538(9) . ?
C14 C15 1.539(10) . ?
C14 C16 1.518(11) . ?
C14 C17 1.549(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.542(10) . ?
C18 C20 1.536(9) . ?
C18 C21 1.536(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.427(10) . ?
C23 C24 1.421(11) . ?
C23 C28 1.433(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.352(10) . ?
C25 C26 1.407(10) . ?
C25 C29 1.548(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(11) . ?
C27 C28 1.438(9) . ?
C27 C33 1.541(9) . ?
C29 C30 1.552(9) . ?
C29 C31 1.537(10) . ?
C29 C32 1.532(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.540(10) . ?
C33 C35 1.542(9) . ?
C33 C36 1.528(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cu10 O101 1.889(5) . ?
Cu10 O102 1.882(5) . ?
Cu10 N101 1.920(5) . ?
Cu10 N102 1.926(5) . ?
O101 C113 1.328(9) . ?
O102 C128 1.326(9) . ?
N101 C101 1.482(7) . ?
N101 C107 1.296(9) . ?
N102 C106 1.481(7) . ?
N102 C122 1.292(9) . ?
C101 H101 1.0000 . ?
C101 C102 1.533(9) . ?
C101 C106 1.518(9) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.540(9) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C103 C104 1.514(10) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 C105 1.536(9) . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C105 C106 1.523(8) . ?
C106 H106 1.0000 . ?
C107 H107 0.9500 . ?
C107 C108 1.443(10) . ?
C108 C109 1.436(10) . ?
C108 C113 1.405(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.378(10) . ?
C110 C111 1.395(10) . ?
C110 C114 1.538(10) . ?
C111 H111 0.9500 . ?
C111 C112 1.384(11) . ?
C112 C113 1.439(10) . ?
C112 C118 1.535(10) . ?
C114 C115 1.526(11) . ?
C114 C116 1.533(9) . ?
C114 C117 1.551(10) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 C119 1.530(10) . ?
C118 C120 1.533(10) . ?
C118 C121 1.554(10) . ?
C119 H11J 0.9800 . ?
C119 H11K 0.9800 . ?
C119 H11L 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H122 0.9500 . ?
C122 C123 1.440(10) . ?
C123 C124 1.413(11) . ?
C123 C128 1.419(10) . ?
C124 H124 0.9500 . ?
C124 C125 1.380(10) . ?
C125 C126 1.416(10) . ?
C125 C129 1.545(10) . ?
C126 H126 0.9500 . ?
C126 C127 1.377(10) . ?
C127 C128 1.435(9) . ?
C127 C133 1.545(9) . ?
C129 C130 1.545(9) . ?
C129 C131 1.528(10) . ?
C129 C132 1.523(10) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C134 1.541(10) . ?
C133 C135 1.535(9) . ?
C133 C136 1.533(9) . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 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 O2 91.3(2) . . ?
O1 Cu1 N1 93.1(2) . . ?
O1 Cu1 N2 169.9(2) . . ?
O2 Cu1 N1 169.4(2) . . ?
O2 Cu1 N2 92.9(2) . . ?
N2 Cu1 N1 84.4(2) . . ?
C13 O1 Cu1 127.5(4) . . ?
C28 O2 Cu1 127.5(4) . . ?
C1 N1 Cu1 113.3(4) . . ?
C7 N1 Cu1 124.1(5) . . ?
C7 N1 C1 122.6(6) . . ?
C6 N2 Cu1 112.9(4) . . ?
C22 N2 Cu1 123.7(5) . . ?
C22 N2 C6 123.4(6) . . ?
N1 C1 H1 107.2 . . ?
N1 C1 C2 116.9(5) . . ?
N1 C1 C6 107.5(5) . . ?
C2 C1 H1 107.2 . . ?
C2 C1 C6 110.4(5) . . ?
C6 C1 H1 107.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.9(6) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.2(5) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.3(6) . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 C4 109.2(6) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N2 C6 C1 107.6(5) . . ?
N2 C6 C5 117.5(5) . . ?
N2 C6 H6 106.9 . . ?
C1 C6 H6 106.9 . . ?
C5 C6 C1 110.5(5) . . ?
C5 C6 H6 106.9 . . ?
N1 C7 H7 117.2 . . ?
N1 C7 C8 125.5(7) . . ?
C8 C7 H7 117.2 . . ?
C7 C8 C13 122.0(7) . . ?
C9 C8 C7 116.5(6) . . ?
C9 C8 C13 120.8(6) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(7) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 116.9(7) . . ?
C9 C10 C14 124.3(7) . . ?
C11 C10 C14 118.6(6) . . ?
C10 C11 H11 117.9 . . ?
C12 C11 C10 124.2(6) . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C13 118.0(6) . . ?
C11 C12 C18 121.3(6) . . ?
C13 C12 C18 120.5(6) . . ?
O1 C13 C8 123.4(6) . . ?
O1 C13 C12 119.5(6) . . ?
C8 C13 C12 117.0(7) . . ?
C10 C14 C15 111.1(6) . . ?
C10 C14 C17 109.4(6) . . ?
C15 C14 C17 107.4(6) . . ?
C16 C14 C10 109.8(6) . . ?
C16 C14 C15 109.3(7) . . ?
C16 C14 C17 109.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C19 111.4(6) . . ?
C20 C18 C12 112.7(5) . . ?
C20 C18 C19 107.5(6) . . ?
C20 C18 C21 109.2(6) . . ?
C21 C18 C12 108.5(5) . . ?
C21 C18 C19 107.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22 117.0 . . ?
N2 C22 C23 126.1(7) . . ?
C23 C22 H22 117.0 . . ?
C22 C23 C28 122.6(7) . . ?
C24 C23 C22 116.9(6) . . ?
C24 C23 C28 119.7(6) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(7) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.2(7) . . ?
C24 C25 C29 123.5(6) . . ?
C26 C25 C29 119.1(6) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 C25 124.3(6) . . ?
C27 C26 H26 117.9 . . ?
C26 C27 C28 117.9(6) . . ?
C26 C27 C33 121.4(6) . . ?
C28 C27 C33 120.4(6) . . ?
O2 C28 C23 122.5(6) . . ?
O2 C28 C27 119.6(6) . . ?
C23 C28 C27 117.9(7) . . ?
C25 C29 C30 109.7(6) . . ?
C31 C29 C25 111.6(6) . . ?
C31 C29 C30 107.2(6) . . ?
C32 C29 C25 109.5(6) . . ?
C32 C29 C30 109.7(6) . . ?
C32 C29 C31 109.0(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C35 111.9(6) . . ?
C34 C33 C27 111.8(5) . . ?
C34 C33 C35 107.4(6) . . ?
C36 C33 C27 109.0(5) . . ?
C36 C33 C34 109.1(6) . . ?
C36 C33 C35 107.6(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O101 Cu10 N101 94.4(2) . . ?
O101 Cu10 N102 161.79(19) . . ?
O102 Cu10 O101 91.8(2) . . ?
O102 Cu10 N101 162.0(2) . . ?
O102 Cu10 N102 94.3(2) . . ?
N101 Cu10 N102 84.9(2) . . ?
C113 O101 Cu10 127.4(4) . . ?
C128 O102 Cu10 127.8(4) . . ?
C101 N101 Cu10 111.2(4) . . ?
C107 N101 Cu10 125.7(4) . . ?
C107 N101 C101 123.1(5) . . ?
C106 N102 Cu10 110.9(4) . . ?
C122 N102 Cu10 125.4(4) . . ?
C122 N102 C106 123.7(5) . . ?
N101 C101 H101 107.5 . . ?
N101 C101 C102 116.3(5) . . ?
N101 C101 C106 105.2(5) . . ?
C102 C101 H101 107.5 . . ?
C106 C101 H101 107.5 . . ?
C106 C101 C102 112.6(5) . . ?
C101 C102 H10A 109.9 . . ?
C101 C102 H10B 109.9 . . ?
C101 C102 C103 109.0(5) . . ?
H10A C102 H10B 108.3 . . ?
C103 C102 H10A 109.9 . . ?
C103 C102 H10B 109.9 . . ?
C102 C103 H10C 109.4 . . ?
C102 C103 H10D 109.4 . . ?
H10C C103 H10D 108.0 . . ?
C104 C103 C102 111.1(5) . . ?
C104 C103 H10C 109.4 . . ?
C104 C103 H10D 109.4 . . ?
C103 C104 H10E 109.4 . . ?
C103 C104 H10F 109.4 . . ?
C103 C104 C105 111.3(6) . . ?
H10E C104 H10F 108.0 . . ?
C105 C104 H10E 109.4 . . ?
C105 C104 H10F 109.4 . . ?
C104 C105 H10G 109.9 . . ?
C104 C105 H10H 109.9 . . ?
H10G C105 H10H 108.3 . . ?
C106 C105 C104 109.0(6) . . ?
C106 C105 H10G 109.9 . . ?
C106 C105 H10H 109.9 . . ?
N102 C106 C101 105.2(4) . . ?
N102 C106 C105 116.1(5) . . ?
N102 C106 H106 107.4 . . ?
C101 C106 C105 112.8(5) . . ?
C101 C106 H106 107.4 . . ?
C105 C106 H106 107.4 . . ?
N101 C107 H107 117.6 . . ?
N101 C107 C108 124.7(6) . . ?
C108 C107 H107 117.6 . . ?
C109 C108 C107 115.2(6) . . ?
C113 C108 C107 124.2(7) . . ?
C113 C108 C109 120.3(6) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 C108 120.8(6) . . ?
C110 C109 H109 119.6 . . ?
C109 C110 C111 117.0(7) . . ?
C109 C110 C114 122.9(6) . . ?
C111 C110 C114 120.0(6) . . ?
C110 C111 H111 117.1 . . ?
C112 C111 C110 125.8(6) . . ?
C112 C111 H111 117.1 . . ?
C111 C112 C113 116.6(6) . . ?
C111 C112 C118 122.3(6) . . ?
C113 C112 C118 121.0(7) . . ?
O101 C113 C108 122.8(6) . . ?
O101 C113 C112 117.9(6) . . ?
C108 C113 C112 119.3(7) . . ?
C110 C114 C117 109.9(6) . . ?
C115 C114 C110 112.8(6) . . ?
C115 C114 C116 107.7(6) . . ?
C115 C114 C117 108.3(7) . . ?
C116 C114 C110 108.8(6) . . ?
C116 C114 C117 109.3(6) . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C114 C117 H11G 109.5 . . ?
C114 C117 H11H 109.5 . . ?
C114 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C112 C118 C121 111.7(5) . . ?
C119 C118 C112 112.5(6) . . ?
C119 C118 C120 107.6(6) . . ?
C119 C118 C121 107.1(6) . . ?
C120 C118 C112 109.1(5) . . ?
C120 C118 C121 108.7(7) . . ?
C118 C119 H11J 109.5 . . ?
C118 C119 H11K 109.5 . . ?
C118 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N102 C122 H122 117.3 . . ?
N102 C122 C123 125.4(6) . . ?
C123 C122 H122 117.3 . . ?
C124 C123 C122 116.0(6) . . ?
C124 C123 C128 120.0(6) . . ?
C128 C123 C122 123.6(7) . . ?
C123 C124 H124 118.9 . . ?
C125 C124 C123 122.2(6) . . ?
C125 C124 H124 118.9 . . ?
C124 C125 C126 116.1(6) . . ?
C124 C125 C129 123.6(6) . . ?
C126 C125 C129 120.3(6) . . ?
C125 C126 H126 117.4 . . ?
C127 C126 C125 125.1(6) . . ?
C127 C126 H126 117.4 . . ?
C126 C127 C128 117.6(6) . . ?
C126 C127 C133 121.9(6) . . ?
C128 C127 C133 120.5(6) . . ?
O102 C128 C123 122.6(6) . . ?
O102 C128 C127 118.5(6) . . ?
C123 C128 C127 118.8(7) . . ?
C130 C129 C125 108.6(6) . . ?
C131 C129 C125 109.6(6) . . ?
C131 C129 C130 108.9(5) . . ?
C132 C129 C125 111.6(6) . . ?
C132 C129 C130 108.3(5) . . ?
C132 C129 C131 109.8(7) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C134 C133 C127 108.2(5) . . ?
C135 C133 C127 111.7(5) . . ?
C135 C133 C134 109.6(6) . . ?
C136 C133 C127 111.8(6) . . ?
C136 C133 C134 107.7(6) . . ?
C136 C133 C135 107.8(6) . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C135 H13M 109.5 . . ?
C133 C135 H13N 109.5 . . ?
C133 C135 H13O 109.5 . . ?
H13M C135 H13N 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C133 C136 H13P 109.5 . . ?
C133 C136 H13Q 109.5 . . ?
C133 C136 H13R 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 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 C13 C8 -1.0(9) . . . . ?
Cu1 O1 C13 C12 177.8(4) . . . . ?
Cu1 O2 C28 C23 -2.0(9) . . . . ?
Cu1 O2 C28 C27 176.9(4) . . . . ?
Cu1 N1 C1 C2 -156.2(4) . . . . ?
Cu1 N1 C1 C6 -31.5(6) . . . . ?
Cu1 N1 C7 C8 -15.1(9) . . . . ?
Cu1 N2 C6 C1 -32.9(5) . . . . ?
Cu1 N2 C6 C5 -158.3(4) . . . . ?
Cu1 N2 C22 C23 -17.1(9) . . . . ?
N1 C1 C2 C3 -179.0(5) . . . . ?
N1 C1 C6 N2 40.4(6) . . . . ?
N1 C1 C6 C5 169.8(5) . . . . ?
N1 C7 C8 C9 -175.4(6) . . . . ?
N1 C7 C8 C13 -5.6(10) . . . . ?
N2 C22 C23 C24 -173.8(6) . . . . ?
N2 C22 C23 C28 -4.7(10) . . . . ?
C1 N1 C7 C8 164.9(6) . . . . ?
C1 C2 C3 C4 -53.5(8) . . . . ?
C2 C1 C6 N2 169.0(5) . . . . ?
C2 C1 C6 C5 -61.6(6) . . . . ?
C2 C3 C4 C5 53.0(8) . . . . ?
C3 C4 C5 C6 -54.8(7) . . . . ?
C4 C5 C6 N2 -177.1(5) . . . . ?
C4 C5 C6 C1 59.0(7) . . . . ?
C6 N2 C22 C23 161.9(6) . . . . ?
C6 C1 C2 C3 57.7(7) . . . . ?
C7 N1 C1 C2 23.7(8) . . . . ?
C7 N1 C1 C6 148.5(6) . . . . ?
C7 C8 C9 C10 168.3(6) . . . . ?
C7 C8 C13 O1 14.4(10) . . . . ?
C7 C8 C13 C12 -164.4(6) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C8 C9 C10 C14 -176.8(6) . . . . ?
C9 C8 C13 O1 -176.2(6) . . . . ?
C9 C8 C13 C12 5.0(9) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C9 C10 C14 C15 3.3(9) . . . . ?
C9 C10 C14 C16 -117.7(7) . . . . ?
C9 C10 C14 C17 121.8(7) . . . . ?
C10 C11 C12 C13 3.2(9) . . . . ?
C10 C11 C12 C18 -172.1(6) . . . . ?
C11 C10 C14 C15 -172.3(6) . . . . ?
C11 C10 C14 C16 66.7(8) . . . . ?
C11 C10 C14 C17 -53.8(8) . . . . ?
C11 C12 C13 O1 175.5(6) . . . . ?
C11 C12 C13 C8 -5.6(9) . . . . ?
C11 C12 C18 C19 -2.6(8) . . . . ?
C11 C12 C18 C20 -123.5(7) . . . . ?
C11 C12 C18 C21 115.5(7) . . . . ?
C13 C8 C9 C10 -1.6(10) . . . . ?
C13 C12 C18 C19 -177.8(6) . . . . ?
C13 C12 C18 C20 61.3(8) . . . . ?
C13 C12 C18 C21 -59.7(7) . . . . ?
C14 C10 C11 C12 176.3(6) . . . . ?
C18 C12 C13 O1 -9.1(9) . . . . ?
C18 C12 C13 C8 169.7(6) . . . . ?
C22 N2 C6 C1 148.0(6) . . . . ?
C22 N2 C6 C5 22.6(8) . . . . ?
C22 C23 C24 C25 167.5(6) . . . . ?
C22 C23 C28 O2 15.1(10) . . . . ?
C22 C23 C28 C27 -163.8(6) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
C23 C24 C25 C29 -176.9(6) . . . . ?
C24 C23 C28 O2 -176.1(6) . . . . ?
C24 C23 C28 C27 4.9(9) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C24 C25 C29 C30 123.8(7) . . . . ?
C24 C25 C29 C31 5.1(9) . . . . ?
C24 C25 C29 C32 -115.7(7) . . . . ?
C25 C26 C27 C28 2.7(10) . . . . ?
C25 C26 C27 C33 -171.5(6) . . . . ?
C26 C25 C29 C30 -52.1(8) . . . . ?
C26 C25 C29 C31 -170.8(6) . . . . ?
C26 C25 C29 C32 68.4(8) . . . . ?
C26 C27 C28 O2 175.8(6) . . . . ?
C26 C27 C28 C23 -5.2(9) . . . . ?
C26 C27 C33 C34 -124.5(7) . . . . ?
C26 C27 C33 C35 -4.0(9) . . . . ?
C26 C27 C33 C36 114.8(7) . . . . ?
C28 C23 C24 C25 -1.9(10) . . . . ?
C28 C27 C33 C34 61.5(8) . . . . ?
C28 C27 C33 C35 -178.0(6) . . . . ?
C28 C27 C33 C36 -59.2(8) . . . . ?
C29 C25 C26 C27 176.7(6) . . . . ?
C33 C27 C28 O2 -10.0(9) . . . . ?
C33 C27 C28 C23 169.0(6) . . . . ?
Cu10 O101 C113 C108 11.0(9) . . . . ?
Cu10 O101 C113 C112 -167.4(4) . . . . ?
Cu10 O102 C128 C123 11.4(9) . . . . ?
Cu10 O102 C128 C127 -166.2(4) . . . . ?
Cu10 N101 C101 C102 -165.1(4) . . . . ?
Cu10 N101 C101 C106 -39.8(5) . . . . ?
Cu10 N101 C107 C108 5.2(9) . . . . ?
Cu10 N102 C106 C101 -40.1(5) . . . . ?
Cu10 N102 C106 C105 -165.5(4) . . . . ?
Cu10 N102 C122 C123 5.0(9) . . . . ?
O101 Cu10 O102 C128 -169.7(6) . . . . ?
O102 Cu10 O101 C113 -169.3(6) . . . . ?
N101 Cu10 O101 C113 -6.1(6) . . . . ?
N101 Cu10 O102 C128 80.0(9) . . . . ?
N101 C101 C102 C103 175.3(5) . . . . ?
N101 C101 C106 N102 50.3(5) . . . . ?
N101 C101 C106 C105 177.8(5) . . . . ?
N101 C107 C108 C109 173.1(6) . . . . ?
N101 C107 C108 C113 -1.2(10) . . . . ?
N102 Cu10 O101 C113 80.9(9) . . . . ?
N102 Cu10 O102 C128 -6.8(6) . . . . ?
N102 C122 C123 C124 172.2(6) . . . . ?
N102 C122 C123 C128 -1.3(10) . . . . ?
C101 N101 C107 C108 -172.9(5) . . . . ?
C101 C102 C103 C104 -56.6(7) . . . . ?
C102 C101 C106 N102 177.9(5) . . . . ?
C102 C101 C106 C105 -54.6(6) . . . . ?
C102 C103 C104 C105 59.8(8) . . . . ?
C103 C104 C105 C106 -57.2(7) . . . . ?
C104 C105 C106 N102 176.0(5) . . . . ?
C104 C105 C106 C101 54.4(6) . . . . ?
C106 N102 C122 C123 -173.2(6) . . . . ?
C106 C101 C102 C103 53.9(7) . . . . ?
C107 N101 C101 C102 13.2(8) . . . . ?
C107 N101 C101 C106 138.6(5) . . . . ?
C107 C108 C109 C110 -173.5(6) . . . . ?
C107 C108 C113 O101 -7.3(10) . . . . ?
C107 C108 C113 C112 171.1(6) . . . . ?
C108 C109 C110 C111 0.0(9) . . . . ?
C108 C109 C110 C114 176.9(6) . . . . ?
C109 C108 C113 O101 178.7(6) . . . . ?
C109 C108 C113 C112 -2.9(10) . . . . ?
C109 C110 C111 C112 1.1(10) . . . . ?
C109 C110 C114 C115 -1.8(9) . . . . ?
C109 C110 C114 C116 -121.2(7) . . . . ?
C109 C110 C114 C117 119.2(7) . . . . ?
C110 C111 C112 C113 -3.0(10) . . . . ?
C110 C111 C112 C118 173.9(6) . . . . ?
C111 C110 C114 C115 175.0(6) . . . . ?
C111 C110 C114 C116 55.6(8) . . . . ?
C111 C110 C114 C117 -64.1(8) . . . . ?
C111 C112 C113 O101 -177.7(6) . . . . ?
C111 C112 C113 C108 3.8(9) . . . . ?
C111 C112 C118 C119 2.8(9) . . . . ?
C111 C112 C118 C120 -116.4(7) . . . . ?
C111 C112 C118 C121 123.3(7) . . . . ?
C113 C108 C109 C110 1.0(10) . . . . ?
C113 C112 C118 C119 179.6(6) . . . . ?
C113 C112 C118 C120 60.3(8) . . . . ?
C113 C112 C118 C121 -59.9(8) . . . . ?
C114 C110 C111 C112 -175.9(6) . . . . ?
C118 C112 C113 O101 5.3(9) . . . . ?
C118 C112 C113 C108 -173.1(6) . . . . ?
C122 N102 C106 C101 138.3(6) . . . . ?
C122 N102 C106 C105 12.9(8) . . . . ?
C122 C123 C124 C125 -171.8(6) . . . . ?
C122 C123 C128 O102 -7.2(10) . . . . ?
C122 C123 C128 C127 170.4(6) . . . . ?
C123 C124 C125 C126 -1.6(10) . . . . ?
C123 C124 C125 C129 177.4(6) . . . . ?
C124 C123 C128 O102 179.5(6) . . . . ?
C124 C123 C128 C127 -2.9(10) . . . . ?
C124 C125 C126 C127 2.3(10) . . . . ?
C124 C125 C129 C130 -126.4(7) . . . . ?
C124 C125 C129 C131 114.8(7) . . . . ?
C124 C125 C129 C132 -7.1(9) . . . . ?
C125 C126 C127 C128 -3.3(10) . . . . ?
C125 C126 C127 C133 174.1(6) . . . . ?
C126 C125 C129 C130 52.6(8) . . . . ?
C126 C125 C129 C131 -66.3(8) . . . . ?
C126 C125 C129 C132 171.9(6) . . . . ?
C126 C127 C128 O102 -178.8(6) . . . . ?
C126 C127 C128 C123 3.5(9) . . . . ?
C126 C127 C133 C134 -115.8(7) . . . . ?
C126 C127 C133 C135 123.5(7) . . . . ?
C126 C127 C133 C136 2.6(9) . . . . ?
C128 C123 C124 C125 2.0(10) . . . . ?
C128 C127 C133 C134 61.5(8) . . . . ?
C128 C127 C133 C135 -59.2(8) . . . . ?
C128 C127 C133 C136 180.0(6) . . . . ?
C129 C125 C126 C127 -176.7(6) . . . . ?
C133 C127 C128 O102 3.7(9) . . . . ?
C133 C127 C128 C123 -174.0(6) . . . . ?

_olex2_date_sample_data_collection 2019-04-10
_olex2_date_sample_submission    2019-04-10
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id SS779-MD065
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.597
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8241(7) 25018 5816 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1759(7) 25253 5816 nmt -1.0004 0.0003 0.0001 -0.5629 0.9534 0.0932 -0.2815
0.9754 -0.9531

_twin_special_details            
;
Component 2 rotated by 179.9832° 
 around [0.00 0.89 0.45] (reciprocal) or [-0.28 0.96 0.05] (direct)
;
