# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_131_01-thf
_database_code_depnum_ccdc_archive 'CCDC 2189789'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H46 Cu N O2'
_chemical_formula_sum            'C38 H46 Cu N O2'
_chemical_formula_weight         612.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H46CuNO2
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                   14.1820(2)
_cell_length_b                   15.5460(2)
_cell_length_c                   15.0156(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7550(10)
_cell_angle_gamma                90
_cell_volume                     3228.85(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15773
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6880
_cell_measurement_theta_min      3.8460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -1 -7 0.0537
-4 7 6 0.0691
-5 -9 2 0.0787
5 3 6 0.0297
-5 -3 -6 0.0297
6 -6 -5 0.0614
6 6 -6 0.0964

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.2976 -0.5402 -7.4861 0.0486 0.1989 -0.9788
-3.7570 7.4187 6.0328 -0.1980 -0.8250 0.5292
-4.5325 -8.7436 1.8793 0.1898 0.7953 0.5757
5.4707 2.7769 5.9035 -0.9537 -0.2833 -0.1012
-5.4707 -2.7769 -5.9035 0.9537 0.2833 0.1012
6.1854 -6.2351 -5.3402 -0.0585 0.7243 -0.6870
5.7015 6.4287 -5.6972 0.0399 -0.5176 -0.8547

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.894
_diffrn_reflns_theta_min         3.881
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.43  38.00-180.00   99
  2  ω    -66.00  33.00   1.00    1.00    --  -41.43  38.00  60.00   99
  3  ω     27.00  97.00   1.00    1.00    --   41.43-125.00 -60.00   70
  4  ω     33.00 112.00   1.00    5.00    --  106.01-125.00  60.00   79
  5  ω     33.00 112.00   1.00    5.00    --  106.01-125.00 -30.00   79
  6  ω    103.00 178.00   1.00    5.00    --  106.01  77.00 150.00   75
  7  ω     33.00 112.00   1.00    5.00    --  106.01-125.00 -90.00   79
  8  ω    103.00 178.00   1.00    5.00    --  106.01  77.00-150.00   75
  9  ω     33.00 132.00   1.00    5.00    --  106.01 -45.00  60.00   99
 10  ω    103.00 178.00   1.00    5.00    --  106.01  77.00-180.00   75
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00 150.00  101
 12  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00 -90.00  101
 13  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00  60.00  101
 14  ω     53.00 178.00   1.00    5.00    --  106.01  15.00-120.00  125
 15  ω     53.00 178.00   1.00    5.00    --  106.01  15.00   0.00  125
 16  ω     77.00 178.00   1.00    5.00    --  106.01  61.00 120.00  101
 17  ω     23.00 107.00   1.00    5.00    --  106.01 -94.00  90.00   84
 18  ω     77.00 178.00   1.00    5.00    --  106.01  61.00  30.00  101
 19  ω     53.00 178.00   1.00    5.00    --  106.01  15.00 120.00  125
 20  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00   0.00  101
 21  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00-150.00  101
 22  ω    -21.00  40.00   1.00    1.00    --   41.43 -77.00 -90.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0819985000
_diffrn_orient_matrix_UB_12      0.0021925000
_diffrn_orient_matrix_UB_13      -0.0865876000
_diffrn_orient_matrix_UB_21      0.0092580000
_diffrn_orient_matrix_UB_22      -0.0980081000
_diffrn_orient_matrix_UB_23      -0.0104704000
_diffrn_orient_matrix_UB_31      -0.0747521000
_diffrn_orient_matrix_UB_32      -0.0144331000
_diffrn_orient_matrix_UB_33      0.0589227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5661
_reflns_number_total             6431
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.033
_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)+(0.0567P)²+0.7479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0985
_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:
 C18(H18), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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 0.36165(2) 0.63592(2) 0.68699(2) 0.02001(9) Uani 1 1 d . . . . .
O1 O 0.35156(8) 0.56508(7) 0.57472(8) 0.0218(2) Uani 1 1 d . . . . .
O2 O 0.45810(8) 0.55787(7) 0.75977(8) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.31106(9) 0.81288(8) 0.69673(8) 0.0164(2) Uani 1 1 d . . . . .
C1 C 0.28886(10) 0.73153(9) 0.70362(10) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.18939(10) 0.72681(9) 0.72615(10) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.15002(11) 0.81928(9) 0.71201(11) 0.0204(3) Uani 1 1 d . . . . .
H3A H 0.102931 0.824168 0.652800 0.024 Uiso 1 1 calc R U . . .
H3B H 0.117272 0.835315 0.761413 0.024 Uiso 1 1 calc R U . . .
C4 C 0.23690(11) 0.87823(9) 0.71345(11) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.12457(11) 0.66277(10) 0.66243(11) 0.0217(3) Uani 1 1 d . . . . .
H5A H 0.114039 0.683726 0.598738 0.026 Uiso 1 1 calc R U . . .
H5B H 0.157690 0.606426 0.665722 0.026 Uiso 1 1 calc R U . . .
C6 C 0.02667(12) 0.65121(11) 0.68812(12) 0.0272(4) Uani 1 1 d . . . . .
H6A H -0.008534 0.706657 0.680791 0.033 Uiso 1 1 calc R U . . .
H6B H -0.012528 0.608862 0.646476 0.033 Uiso 1 1 calc R U . . .
C7 C 0.03974(13) 0.62022(12) 0.78655(13) 0.0309(4) Uani 1 1 d . . . . .
H7A H 0.068513 0.561915 0.792268 0.037 Uiso 1 1 calc R U . . .
H7B H -0.024168 0.616652 0.802677 0.037 Uiso 1 1 calc R U . . .
C8 C 0.10507(13) 0.68122(12) 0.85260(12) 0.0299(4) Uani 1 1 d . . . . .
H8A H 0.116816 0.657050 0.915080 0.036 Uiso 1 1 calc R U . . .
H8B H 0.072034 0.737266 0.853059 0.036 Uiso 1 1 calc R U . . .
C9 C 0.20220(11) 0.69524(10) 0.82568(11) 0.0224(3) Uani 1 1 d . . . . .
H9A H 0.238844 0.640538 0.833062 0.027 Uiso 1 1 calc R U . . .
H9B H 0.240464 0.738129 0.867318 0.027 Uiso 1 1 calc R U . . .
C10 C 0.27326(12) 0.92308(10) 0.80477(11) 0.0235(3) Uani 1 1 d . . . . .
H10A H 0.281738 0.880620 0.854147 0.035 Uiso 1 1 calc R U . . .
H10B H 0.226124 0.966495 0.813744 0.035 Uiso 1 1 calc R U . . .
H10C H 0.335324 0.950974 0.805182 0.035 Uiso 1 1 calc R U . . .
C11 C 0.21531(12) 0.94677(10) 0.63875(12) 0.0243(3) Uani 1 1 d . . . . .
H11A H 0.275228 0.976770 0.635473 0.036 Uiso 1 1 calc R U . . .
H11B H 0.168639 0.988166 0.652982 0.036 Uiso 1 1 calc R U . . .
H11C H 0.188236 0.919329 0.579908 0.036 Uiso 1 1 calc R U . . .
C12 C 0.40305(11) 0.83959(9) 0.67916(11) 0.0187(3) Uani 1 1 d . . . . .
C13 C 0.40982(12) 0.85607(9) 0.58883(11) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.49786(13) 0.88647(11) 0.57419(13) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.503587 0.899621 0.513823 0.033 Uiso 1 1 calc R U . . .
C15 C 0.57677(12) 0.89776(11) 0.64588(14) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.635591 0.919687 0.634665 0.037 Uiso 1 1 calc R U . . .
C16 C 0.57024(12) 0.87726(10) 0.73361(13) 0.0284(4) Uani 1 1 d . . . . .
H16 H 0.625598 0.883549 0.782022 0.034 Uiso 1 1 calc R U . . .
C17 C 0.48397(11) 0.84744(9) 0.75289(11) 0.0222(3) Uani 1 1 d . . . . .
C18 C 0.32757(12) 0.83796(10) 0.50685(11) 0.0232(3) Uani 1 1 d . . . . .
H18 H 0.268497 0.823871 0.530038 0.028 Uiso 1 1 calc R U . . .
C19 C 0.35166(13) 0.75983(11) 0.45310(12) 0.0276(3) Uani 1 1 d . . . . .
H19A H 0.411480 0.770991 0.432559 0.041 Uiso 1 1 calc R U . . .
H19B H 0.298683 0.749823 0.399970 0.041 Uiso 1 1 calc R U . . .
H19C H 0.360172 0.708889 0.492508 0.041 Uiso 1 1 calc R U . . .
C20 C 0.30466(14) 0.91670(11) 0.44362(12) 0.0318(4) Uani 1 1 d . . . . .
H20A H 0.300824 0.968196 0.480305 0.048 Uiso 1 1 calc R U . . .
H20B H 0.242678 0.907883 0.400426 0.048 Uiso 1 1 calc R U . . .
H20C H 0.355882 0.924164 0.409882 0.048 Uiso 1 1 calc R U . . .
C21 C 0.48289(12) 0.82186(10) 0.85056(11) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.415035 0.806197 0.852677 0.030 Uiso 1 1 calc R U . . .
C22 C 0.54718(13) 0.74256(11) 0.88014(13) 0.0316(4) Uani 1 1 d . . . . .
H22A H 0.525796 0.695287 0.837251 0.047 Uiso 1 1 calc R U . . .
H22B H 0.542136 0.724978 0.941591 0.047 Uiso 1 1 calc R U . . .
H22C H 0.614524 0.756913 0.880401 0.047 Uiso 1 1 calc R U . . .
C23 C 0.51498(14) 0.89631(12) 0.91809(13) 0.0346(4) Uani 1 1 d . . . . .
H23A H 0.584628 0.905755 0.925727 0.052 Uiso 1 1 calc R U . . .
H23B H 0.500681 0.881779 0.977235 0.052 Uiso 1 1 calc R U . . .
H23C H 0.480042 0.948781 0.894284 0.052 Uiso 1 1 calc R U . . .
C24 C 0.28795(13) 0.47666(11) 0.41510(12) 0.0297(4) Uani 1 1 d . . . . .
H24 H 0.250075 0.522819 0.429601 0.036 Uiso 1 1 calc R U . . .
C25 C 0.26217(14) 0.43736(12) 0.33028(13) 0.0357(4) Uani 1 1 d . . . . .
H25 H 0.206474 0.456360 0.287308 0.043 Uiso 1 1 calc R U . . .
C26 C 0.31728(14) 0.37053(11) 0.30795(12) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.299738 0.344022 0.249622 0.037 Uiso 1 1 calc R U . . .
C27 C 0.39791(13) 0.34250(10) 0.37083(12) 0.0271(3) Uani 1 1 d . . . . .
H27 H 0.435898 0.296713 0.355703 0.032 Uiso 1 1 calc R U . . .
C28 C 0.42334(12) 0.38124(10) 0.45598(11) 0.0234(3) Uani 1 1 d . . . . .
H28 H 0.478543 0.361303 0.498968 0.028 Uiso 1 1 calc R U . . .
C29 C 0.36917(11) 0.44897(9) 0.47944(11) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.39550(11) 0.49501(9) 0.56940(10) 0.0184(3) Uani 1 1 d . . . . .
C31 C 0.46421(11) 0.45770(9) 0.64125(11) 0.0196(3) Uani 1 1 d . . . . .
H31 H 0.494255 0.405935 0.628440 0.024 Uiso 1 1 calc R U . . .
C32 C 0.49183(10) 0.49064(9) 0.72993(11) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.56224(11) 0.43904(9) 0.79917(11) 0.0202(3) Uani 1 1 d . . . . .
C34 C 0.62503(12) 0.37946(11) 0.77419(12) 0.0253(3) Uani 1 1 d . . . . .
H34 H 0.628264 0.374209 0.711901 0.030 Uiso 1 1 calc R U . . .
C35 C 0.68295(13) 0.32767(11) 0.83944(14) 0.0321(4) Uani 1 1 d . . . . .
H35 H 0.725534 0.287234 0.821642 0.039 Uiso 1 1 calc R U . . .
C36 C 0.67878(13) 0.33483(11) 0.93047(13) 0.0329(4) Uani 1 1 d . . . . .
H36 H 0.717328 0.298414 0.974841 0.039 Uiso 1 1 calc R U . . .
C37 C 0.61851(13) 0.39498(12) 0.95660(12) 0.0312(4) Uani 1 1 d . . . . .
H37 H 0.616296 0.400407 1.019124 0.037 Uiso 1 1 calc R U . . .
C38 C 0.56108(12) 0.44762(10) 0.89169(11) 0.0251(3) Uani 1 1 d . . . . .
H38 H 0.520792 0.489697 0.910264 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9921(11) . ?
Cu1 O2 1.9691(11) . ?
Cu1 C1 1.8577(14) . ?
O1 C30 1.2663(18) . ?
O2 C32 1.2715(19) . ?
N1 C1 1.3129(19) . ?
N1 C4 1.5225(18) . ?
N1 C12 1.448(2) . ?
C1 C2 1.523(2) . ?
C2 C3 1.5397(19) . ?
C2 C5 1.5373(19) . ?
C2 C9 1.545(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.532(2) . ?
C4 C10 1.523(2) . ?
C4 C11 1.528(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
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 1.404(2) . ?
C12 C17 1.413(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.524(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C17 C21 1.523(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.538(2) . ?
C18 C20 1.539(2) . ?
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 H21 1.0000 . ?
C21 C22 1.539(2) . ?
C21 C23 1.540(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C29 1.398(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(2) . ?
C29 C30 1.501(2) . ?
C30 C31 1.409(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(2) . ?
C32 C33 1.504(2) . ?
C33 C34 1.393(2) . ?
C33 C38 1.399(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(2) . ?
C38 H38 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
O2 Cu1 O1 92.31(4) . . ?
C1 Cu1 O1 128.16(5) . . ?
C1 Cu1 O2 139.19(6) . . ?
C30 O1 Cu1 125.78(10) . . ?
C32 O2 Cu1 125.47(10) . . ?
C1 N1 C4 116.31(12) . . ?
C1 N1 C12 122.14(12) . . ?
C12 N1 C4 121.46(11) . . ?
N1 C1 Cu1 127.59(12) . . ?
N1 C1 C2 108.29(12) . . ?
C2 C1 Cu1 124.10(10) . . ?
C1 C2 C3 104.47(12) . . ?
C1 C2 C5 110.42(12) . . ?
C1 C2 C9 108.25(12) . . ?
C3 C2 C9 113.05(13) . . ?
C5 C2 C3 111.72(12) . . ?
C5 C2 C9 108.82(12) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C2 106.89(12) . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
N1 C4 C3 100.44(11) . . ?
N1 C4 C10 110.18(12) . . ?
N1 C4 C11 112.20(13) . . ?
C10 C4 C3 113.45(13) . . ?
C10 C4 C11 108.34(13) . . ?
C11 C4 C3 112.13(13) . . ?
C2 C5 H5A 109.3 . . ?
C2 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C2 111.72(13) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 110.97(14) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.05(14) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.60(14) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C2 C9 H9A 109.1 . . ?
C2 C9 H9B 109.1 . . ?
C8 C9 C2 112.29(13) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.01(13) . . ?
C13 C12 C17 121.61(15) . . ?
C17 C12 N1 119.38(14) . . ?
C12 C13 C18 122.90(14) . . ?
C14 C13 C12 117.89(15) . . ?
C14 C13 C18 119.13(15) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.23(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.09(16) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.44(16) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C21 123.57(15) . . ?
C16 C17 C12 117.59(16) . . ?
C16 C17 C21 118.80(15) . . ?
C13 C18 H18 108.1 . . ?
C13 C18 C19 110.53(13) . . ?
C13 C18 C20 111.79(14) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 110.22(14) . . ?
C20 C18 H18 108.1 . . ?
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 . . ?
C17 C21 H21 108.0 . . ?
C17 C21 C22 110.84(14) . . ?
C17 C21 C23 111.94(14) . . ?
C22 C21 H21 108.0 . . ?
C22 C21 C23 109.99(14) . . ?
C23 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 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 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C29 120.60(16) . . ?
C29 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.29(17) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.79(16) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.01(16) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.03(15) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C30 118.58(14) . . ?
C28 C29 C24 118.29(15) . . ?
C28 C29 C30 123.10(14) . . ?
O1 C30 C29 116.03(13) . . ?
O1 C30 C31 124.92(14) . . ?
C31 C30 C29 119.04(13) . . ?
C30 C31 H31 117.3 . . ?
C32 C31 C30 125.38(14) . . ?
C32 C31 H31 117.3 . . ?
O2 C32 C31 126.02(14) . . ?
O2 C32 C33 116.02(14) . . ?
C31 C32 C33 117.79(13) . . ?
C34 C33 C32 122.33(15) . . ?
C34 C33 C38 118.64(15) . . ?
C38 C33 C32 118.94(14) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.63(17) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.14(17) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.91(16) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.19(17) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.43(16) . . ?
C37 C38 H38 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 C30 C29 174.42(9) . . . . ?
Cu1 O1 C30 C31 -4.2(2) . . . . ?
Cu1 O2 C32 C31 -2.7(2) . . . . ?
Cu1 O2 C32 C33 -177.76(9) . . . . ?
Cu1 C1 C2 C3 -167.81(10) . . . . ?
Cu1 C1 C2 C5 -47.55(16) . . . . ?
Cu1 C1 C2 C9 71.47(15) . . . . ?
O1 Cu1 C1 N1 -95.76(14) . . . . ?
O1 Cu1 C1 C2 82.75(13) . . . . ?
O1 C30 C31 C32 2.3(2) . . . . ?
O2 Cu1 C1 N1 92.91(15) . . . . ?
O2 Cu1 C1 C2 -88.58(14) . . . . ?
O2 C32 C33 C34 -161.43(14) . . . . ?
O2 C32 C33 C38 22.2(2) . . . . ?
N1 C1 C2 C3 10.95(16) . . . . ?
N1 C1 C2 C5 131.20(13) . . . . ?
N1 C1 C2 C9 -109.77(13) . . . . ?
N1 C12 C13 C14 176.41(13) . . . . ?
N1 C12 C13 C18 -6.8(2) . . . . ?
N1 C12 C17 C16 -177.05(13) . . . . ?
N1 C12 C17 C21 5.5(2) . . . . ?
C1 N1 C4 C3 -12.18(16) . . . . ?
C1 N1 C4 C10 107.75(15) . . . . ?
C1 N1 C4 C11 -131.45(14) . . . . ?
C1 N1 C12 C13 94.85(17) . . . . ?
C1 N1 C12 C17 -84.38(18) . . . . ?
C1 C2 C3 C4 -18.30(16) . . . . ?
C1 C2 C5 C6 175.54(12) . . . . ?
C1 C2 C9 C8 -175.32(13) . . . . ?
C2 C3 C4 N1 17.88(15) . . . . ?
C2 C3 C4 C10 -99.66(15) . . . . ?
C2 C3 C4 C11 137.21(13) . . . . ?
C2 C5 C6 C7 -58.08(18) . . . . ?
C3 C2 C5 C6 -68.66(17) . . . . ?
C3 C2 C9 C8 69.45(17) . . . . ?
C4 N1 C1 Cu1 179.57(10) . . . . ?
C4 N1 C1 C2 0.87(17) . . . . ?
C4 N1 C12 C13 -88.59(17) . . . . ?
C4 N1 C12 C17 92.18(17) . . . . ?
C5 C2 C3 C4 -137.68(13) . . . . ?
C5 C2 C9 C8 -55.29(17) . . . . ?
C5 C6 C7 C8 55.68(19) . . . . ?
C6 C7 C8 C9 -54.2(2) . . . . ?
C7 C8 C9 C2 54.86(19) . . . . ?
C9 C2 C3 C4 99.16(15) . . . . ?
C9 C2 C5 C6 56.86(16) . . . . ?
C12 N1 C1 Cu1 -3.7(2) . . . . ?
C12 N1 C1 C2 177.60(13) . . . . ?
C12 N1 C4 C3 171.07(13) . . . . ?
C12 N1 C4 C10 -69.00(17) . . . . ?
C12 N1 C4 C11 51.80(18) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C12 C13 C18 C19 -107.98(17) . . . . ?
C12 C13 C18 C20 128.85(16) . . . . ?
C12 C17 C21 C22 111.63(17) . . . . ?
C12 C17 C21 C23 -125.16(16) . . . . ?
C13 C12 C17 C16 3.7(2) . . . . ?
C13 C12 C17 C21 -173.72(14) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C13 C18 C19 68.79(18) . . . . ?
C14 C13 C18 C20 -54.37(19) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 C12 -0.5(2) . . . . ?
C15 C16 C17 C21 177.11(15) . . . . ?
C16 C17 C21 C22 -65.80(18) . . . . ?
C16 C17 C21 C23 57.4(2) . . . . ?
C17 C12 C13 C14 -4.4(2) . . . . ?
C17 C12 C13 C18 172.44(13) . . . . ?
C18 C13 C14 C15 -175.16(15) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C24 C29 C30 O1 -11.5(2) . . . . ?
C24 C29 C30 C31 167.21(15) . . . . ?
C25 C24 C29 C28 0.2(3) . . . . ?
C25 C24 C29 C30 178.50(16) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 C24 0.4(2) . . . . ?
C27 C28 C29 C30 -177.87(15) . . . . ?
C28 C29 C30 O1 166.73(14) . . . . ?
C28 C29 C30 C31 -14.5(2) . . . . ?
C29 C24 C25 C26 -0.6(3) . . . . ?
C29 C30 C31 C32 -176.29(14) . . . . ?
C30 C31 C32 O2 1.5(3) . . . . ?
C30 C31 C32 C33 176.50(14) . . . . ?
C31 C32 C33 C34 23.1(2) . . . . ?
C31 C32 C33 C38 -153.32(14) . . . . ?
C32 C33 C34 C35 -174.30(15) . . . . ?
C32 C33 C38 C37 173.77(15) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C33 C38 C37 -2.8(2) . . . . ?
C34 C35 C36 C37 -1.5(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C36 C37 C38 C33 1.3(3) . . . . ?
C38 C33 C34 C35 2.1(2) . . . . ?

_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 2.522
_oxdiff_exptl_absorpt_empirical_full_min 0.535
####################################################################### 
# 
# 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_121_01_auto
_database_code_depnum_ccdc_archive 'CCDC 2189788'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-08-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H67 Cu N2 O2, 1[CHCl3], 0.5[CHCl3]'
_chemical_formula_sum            'C85.50 H68.50 Cl4.50 Cu N2 O2'
_chemical_formula_weight         1378.98
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
H H 0.0000 0.0000 '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                   13.3647(2)
_cell_length_b                   24.9607(4)
_cell_length_c                   21.2880(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.635(2)
_cell_angle_gamma                90
_cell_volume                     6838.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8930
_cell_measurement_theta_min      2.7590
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.887
_diffrn_reflns_theta_min         2.789
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    2.00    --  -41.68  38.00 120.00   99
  2  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 -30.00  101
  3  ω    -21.00  74.00   1.00    2.00    --   41.68 -77.00-150.00   95
  4  ω     33.00 112.00   1.00    9.00    --  106.01-125.00   0.00   79
  5  ω    103.00 178.00   1.00    9.00    --  106.01  77.00  30.00   75
  6  ω     30.00 139.00   1.00    9.00    --  106.01 -77.00   0.00  109
  7  ω    103.00 178.00   1.00    9.00    --  106.01  77.00 120.00   75
  8  ω    103.00 178.00   1.00    9.00    --  106.01  77.00-120.00   75
  9  ω     78.00 178.00   1.00    9.00    --  106.01  30.00-180.00  100
 10  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 120.00  101
 11  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00-150.00  101
 12  ω     80.00 178.00   1.00    9.00    --  106.01  45.00 -30.00   98
 13  ω     33.00 112.00   1.00    9.00    --  106.01-125.00-120.00   79
 14  ω     77.00 178.00   1.00    9.00    --  106.01  61.00-150.00  101
 15  ω     53.00 178.00   1.00    9.00    --  106.01  15.00  90.00  125
 16  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00  60.00  101
 17  ω      6.00  68.00   1.00    2.00    --   41.68 -99.00 -30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024271000
_diffrn_orient_matrix_UB_12      0.0187638000
_diffrn_orient_matrix_UB_13      0.0693563000
_diffrn_orient_matrix_UB_21      0.1142269000
_diffrn_orient_matrix_UB_22      -0.0178917000
_diffrn_orient_matrix_UB_23      0.0245562000
_diffrn_orient_matrix_UB_31      0.0357053000
_diffrn_orient_matrix_UB_32      0.0559874000
_diffrn_orient_matrix_UB_33      -0.0154003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11262
_reflns_number_total             13633
_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       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.048
_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)+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0994
_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 Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C77(H77), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C)
;
_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
N1 N 0.55781(12) 0.67726(6) 0.19721(7) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.67773(12) 0.62960(6) 0.17558(8) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.52072(14) 0.66153(8) 0.13257(9) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.455165 0.670201 0.103666 0.027 Uiso 1 1 calc R U . . .
C2 C 0.59594(14) 0.63155(8) 0.11888(9) 0.0229(4) Uani 1 1 d . . . . .
H2 H 0.593699 0.614926 0.078383 0.028 Uiso 1 1 calc R U . . .
C3 C 0.65562(14) 0.65780(7) 0.22477(9) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.50234(14) 0.70828(8) 0.23448(9) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.45144(14) 0.68103(8) 0.27453(9) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.40328(15) 0.71121(8) 0.31280(9) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.368997 0.693323 0.340493 0.028 Uiso 1 1 calc R U . . .
C7 C 0.40388(15) 0.76693(8) 0.31170(9) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.45147(14) 0.79279(8) 0.26949(9) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.450387 0.830806 0.267406 0.027 Uiso 1 1 calc R U . . .
C9 C 0.50092(14) 0.76394(8) 0.23005(9) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.44288(15) 0.62009(8) 0.27127(10) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.513414 0.606396 0.271802 0.028 Uiso 1 1 calc R U . . .
C11 C 0.41591(16) 0.59511(8) 0.32994(10) 0.0268(4) Uani 1 1 d . . . . .
C12 C 0.49574(19) 0.58563(10) 0.38590(12) 0.0381(5) Uani 1 1 d . . . . .
H12 H 0.564983 0.595192 0.386971 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4751(2) 0.56226(13) 0.44031(13) 0.0509(7) Uani 1 1 d . . . . .
H13 H 0.530415 0.555630 0.478201 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3748(2) 0.54864(11) 0.43959(13) 0.0472(6) Uani 1 1 d . . . . .
H14 H 0.361027 0.532728 0.476925 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2950(2) 0.55813(10) 0.38486(13) 0.0422(6) Uani 1 1 d . . . . .
H15 H 0.225823 0.548965 0.384334 0.051 Uiso 1 1 calc R U . . .
C16 C 0.31551(18) 0.58126(9) 0.32992(11) 0.0326(5) Uani 1 1 d . . . . .
H16 H 0.259966 0.587579 0.292082 0.039 Uiso 1 1 calc R U . . .
C17 C 0.37006(15) 0.60300(8) 0.20584(10) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.39229(17) 0.55668(9) 0.17583(11) 0.0305(4) Uani 1 1 d . . . . .
H18 H 0.450056 0.535286 0.197540 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3318(2) 0.54113(11) 0.11488(12) 0.0422(6) Uani 1 1 d . . . . .
H19 H 0.348551 0.509501 0.095022 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2474(2) 0.57172(14) 0.08315(13) 0.0540(7) Uani 1 1 d . . . . .
H20 H 0.206589 0.561641 0.040989 0.065 Uiso 1 1 calc R U . . .
C21 C 0.22237(19) 0.61692(12) 0.11279(13) 0.0463(6) Uani 1 1 d . . . . .
H21 H 0.163211 0.637466 0.091297 0.056 Uiso 1 1 calc R U . . .
C22 C 0.28315(16) 0.63287(10) 0.17420(11) 0.0329(5) Uani 1 1 d . . . . .
H22 H 0.265153 0.664060 0.194293 0.039 Uiso 1 1 calc R U . . .
C23 C 0.35269(18) 0.79836(9) 0.35487(11) 0.0330(5) Uani 1 1 d . . . . .
H23A H 0.292547 0.778429 0.360533 0.050 Uiso 1 1 calc R U . . .
H23B H 0.329752 0.833116 0.334676 0.050 Uiso 1 1 calc R U . . .
H23C H 0.402461 0.803988 0.397501 0.050 Uiso 1 1 calc R U . . .
C24 C 0.54600(15) 0.79267(8) 0.18052(9) 0.0219(4) Uani 1 1 d . . . . .
H24 H 0.605113 0.770287 0.175015 0.026 Uiso 1 1 calc R U . . .
C25 C 0.46694(16) 0.79603(8) 0.11348(9) 0.0242(4) Uani 1 1 d . . . . .
C26 C 0.36089(17) 0.79679(10) 0.10460(10) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.333850 0.792428 0.141234 0.041 Uiso 1 1 calc R U . . .
C27 C 0.29278(19) 0.80380(11) 0.04309(11) 0.0401(5) Uani 1 1 d . . . . .
H27 H 0.220163 0.805658 0.038501 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3291(2) 0.80805(11) -0.01083(11) 0.0398(5) Uani 1 1 d . . . . .
H28 H 0.282309 0.811121 -0.053071 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4345(2) 0.80779(15) -0.00287(12) 0.0566(8) Uani 1 1 d . . . . .
H29 H 0.460898 0.811494 -0.039868 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5030(2) 0.80219(13) 0.05860(12) 0.0480(7) Uani 1 1 d . . . . .
H30 H 0.575658 0.802581 0.063191 0.058 Uiso 1 1 calc R U . . .
C31 C 0.59097(15) 0.84745(8) 0.20504(9) 0.0231(4) Uani 1 1 d . . . . .
C32 C 0.54770(16) 0.89516(8) 0.17735(10) 0.0267(4) Uani 1 1 d . . . . .
H32 H 0.486412 0.894562 0.142115 0.032 Uiso 1 1 calc R U . . .
C33 C 0.59329(17) 0.94420(9) 0.20072(12) 0.0316(5) Uani 1 1 d . . . . .
H33 H 0.563498 0.976710 0.181043 0.038 Uiso 1 1 calc R U . . .
C34 C 0.68185(17) 0.94537(9) 0.25252(12) 0.0336(5) Uani 1 1 d . . . . .
H34 H 0.713140 0.978654 0.268313 0.040 Uiso 1 1 calc R U . . .
C35 C 0.72475(17) 0.89799(9) 0.28127(11) 0.0328(5) Uani 1 1 d . . . . .
H35 H 0.784884 0.898877 0.317302 0.039 Uiso 1 1 calc R U . . .
C36 C 0.68037(16) 0.84907(8) 0.25775(10) 0.0273(4) Uani 1 1 d . . . . .
H36 H 0.710705 0.816674 0.277443 0.033 Uiso 1 1 calc R U . . .
C37 C 0.77287(14) 0.60023(8) 0.18191(9) 0.0222(4) Uani 1 1 d . . . . .
C38 C 0.77892(15) 0.54669(8) 0.20129(10) 0.0258(4) Uani 1 1 d . . . . .
C39 C 0.87248(16) 0.51937(9) 0.20701(11) 0.0309(4) Uani 1 1 d . . . . .
H39 H 0.877827 0.482858 0.220070 0.037 Uiso 1 1 calc R U . . .
C40 C 0.95778(16) 0.54439(9) 0.19404(12) 0.0323(5) Uani 1 1 d . . . . .
C41 C 0.94854(16) 0.59745(9) 0.17424(11) 0.0299(4) Uani 1 1 d . . . . .
H41 H 1.006412 0.614655 0.165039 0.036 Uiso 1 1 calc R U . . .
C42 C 0.85700(15) 0.62640(8) 0.16738(10) 0.0246(4) Uani 1 1 d . . . . .
C43 C 0.68690(15) 0.51791(8) 0.21557(10) 0.0260(4) Uani 1 1 d . . . . .
H43 H 0.636486 0.546631 0.219021 0.031 Uiso 1 1 calc R U . . .
C44 C 0.71630(16) 0.48986(9) 0.28165(10) 0.0288(4) Uani 1 1 d . . . . .
C45 C 0.7094(2) 0.51782(10) 0.33644(12) 0.0417(6) Uani 1 1 d . . . . .
H45 H 0.689843 0.554512 0.332587 0.050 Uiso 1 1 calc R U . . .
C46 C 0.7307(3) 0.49299(13) 0.39703(14) 0.0610(8) Uani 1 1 d . . . . .
H46 H 0.725835 0.512676 0.434286 0.073 Uiso 1 1 calc R U . . .
C47 C 0.7589(3) 0.43984(13) 0.40295(15) 0.0647(9) Uani 1 1 d . . . . .
H47 H 0.770156 0.422327 0.443886 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7708(2) 0.41198(11) 0.34958(13) 0.0481(6) Uani 1 1 d . . . . .
H48 H 0.794005 0.375851 0.354238 0.058 Uiso 1 1 calc R U . . .
C49 C 0.74897(18) 0.43668(9) 0.28905(12) 0.0343(5) Uani 1 1 d . . . . .
H49 H 0.756357 0.417143 0.252269 0.041 Uiso 1 1 calc R U . . .
C50 C 0.62872(15) 0.48125(8) 0.16053(10) 0.0259(4) Uani 1 1 d . . . . .
C51 C 0.55063(17) 0.44807(8) 0.17153(11) 0.0288(4) Uani 1 1 d . . . . .
H51 H 0.538425 0.447450 0.213470 0.035 Uiso 1 1 calc R U . . .
C52 C 0.49114(18) 0.41629(9) 0.12257(12) 0.0360(5) Uani 1 1 d . . . . .
H52 H 0.437792 0.394493 0.130797 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5089(2) 0.41606(11) 0.06159(12) 0.0420(6) Uani 1 1 d . . . . .
H53 H 0.468319 0.393929 0.027962 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5860(2) 0.44818(11) 0.04980(11) 0.0429(6) Uani 1 1 d . . . . .
H54 H 0.598657 0.447949 0.007977 0.051 Uiso 1 1 calc R U . . .
C55 C 0.64534(17) 0.48094(10) 0.09887(11) 0.0337(5) Uani 1 1 d . . . . .
H55 H 0.697566 0.503242 0.090075 0.040 Uiso 1 1 calc R U . . .
C56 C 1.05939(18) 0.51488(10) 0.20324(14) 0.0413(6) Uani 1 1 d . . . . .
H56A H 1.088634 0.506662 0.249584 0.062 Uiso 1 1 calc R U . . .
H56B H 1.108197 0.537361 0.187965 0.062 Uiso 1 1 calc R U . . .
H56C H 1.047257 0.481476 0.178135 0.062 Uiso 1 1 calc R U . . .
C57 C 0.84650(14) 0.68420(8) 0.14283(10) 0.0243(4) Uani 1 1 d . . . . .
H57 H 0.801689 0.703359 0.166362 0.029 Uiso 1 1 calc R U . . .
C58 C 0.79094(15) 0.68714(9) 0.06996(10) 0.0266(4) Uani 1 1 d . . . . .
C59 C 0.79671(18) 0.64656(10) 0.02694(12) 0.0366(5) Uani 1 1 d . . . . .
H59 H 0.834756 0.614922 0.042683 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7473(2) 0.65163(11) -0.03925(12) 0.0420(6) Uani 1 1 d . . . . .
H60 H 0.753049 0.623721 -0.068406 0.050 Uiso 1 1 calc R U . . .
C61 C 0.69015(18) 0.69662(11) -0.06287(12) 0.0381(5) Uani 1 1 d . . . . .
H61 H 0.655651 0.699703 -0.107997 0.046 Uiso 1 1 calc R U . . .
C62 C 0.68359(19) 0.73724(10) -0.02017(12) 0.0408(5) Uani 1 1 d . . . . .
H62 H 0.643920 0.768412 -0.035873 0.049 Uiso 1 1 calc R U . . .
C63 C 0.73484(18) 0.73270(9) 0.04574(12) 0.0355(5) Uani 1 1 d . . . . .
H63 H 0.731279 0.761274 0.074531 0.043 Uiso 1 1 calc R U . . .
C64 C 0.95149(15) 0.71256(8) 0.16022(10) 0.0251(4) Uani 1 1 d . . . . .
C65 C 0.99063(17) 0.73175(10) 0.22336(11) 0.0337(5) Uani 1 1 d . . . . .
H65 H 0.950585 0.728206 0.253841 0.040 Uiso 1 1 calc R U . . .
C66 C 1.08761(18) 0.75606(10) 0.24243(12) 0.0384(5) Uani 1 1 d . . . . .
H66 H 1.113976 0.768535 0.285925 0.046 Uiso 1 1 calc R U . . .
C67 C 1.14571(17) 0.76211(9) 0.19818(12) 0.0355(5) Uani 1 1 d . . . . .
H67 H 1.211477 0.779339 0.210878 0.043 Uiso 1 1 calc R U . . .
C68 C 1.10774(16) 0.74297(10) 0.13534(11) 0.0340(5) Uani 1 1 d . . . . .
H68 H 1.147986 0.746689 0.104998 0.041 Uiso 1 1 calc R U . . .
C69 C 1.01084(16) 0.71826(9) 0.11621(11) 0.0286(4) Uani 1 1 d . . . . .
H69 H 0.985256 0.705251 0.072898 0.034 Uiso 1 1 calc R U . . .
Cu1 Cu 0.73909(2) 0.67161(2) 0.30891(2) 0.02551(7) Uani 1 1 d . . . A 1
O1 O 0.84286(11) 0.73202(6) 0.33213(7) 0.0276(3) Uani 1 1 d . . . A 1
O2 O 0.76961(12) 0.64783(6) 0.39992(7) 0.0308(3) Uani 1 1 d . . . A 1
C70 C 0.96592(18) 0.82239(9) 0.34432(12) 0.0365(5) Uani 1 1 d . . . A 1
H70 H 0.903253 0.821698 0.310146 0.044 Uiso 1 1 calc R U . A 1
C71 C 1.0381(2) 0.86254(10) 0.34536(15) 0.0454(6) Uani 1 1 d . . . A 1
H71 H 1.024108 0.889339 0.312448 0.054 Uiso 1 1 calc R U . A 1
C72 C 1.13067(19) 0.86361(10) 0.39449(14) 0.0437(6) Uani 1 1 d . . . A 1
H72 H 1.180125 0.891150 0.395435 0.052 Uiso 1 1 calc R U . A 1
C73 C 1.15036(18) 0.82431(12) 0.44199(12) 0.0429(6) Uani 1 1 d . . . A 1
H73 H 1.213946 0.824539 0.475410 0.052 Uiso 1 1 calc R U . A 1
C74 C 1.07738(18) 0.78451(11) 0.44095(11) 0.0374(5) Uani 1 1 d . . . A 1
H74 H 1.091583 0.757767 0.473923 0.045 Uiso 1 1 calc R U . A 1
C75 C 0.98367(16) 0.78312(8) 0.39239(10) 0.0272(4) Uani 1 1 d . . . A 1
C76 C 0.90450(15) 0.73918(8) 0.38814(10) 0.0256(4) Uani 1 1 d . . . A 1
C77 C 0.90321(16) 0.71097(9) 0.44462(10) 0.0294(4) Uani 1 1 d . . . A 1
H77 H 0.952473 0.721157 0.483966 0.035 Uiso 1 1 calc R U . A 1
C78 C 0.83558(16) 0.66900(9) 0.44817(10) 0.0280(4) Uani 1 1 d . . . A 1
C79 C 0.83651(18) 0.64668(9) 0.51410(10) 0.0308(4) Uani 1 1 d . . . A 1
C80 C 0.9214(2) 0.65188(10) 0.56835(11) 0.0398(5) Uani 1 1 d . . . A 1
H80 H 0.983228 0.668327 0.563963 0.048 Uiso 1 1 calc R U . A 1
C81 C 0.9165(2) 0.63319(12) 0.62906(12) 0.0505(7) Uani 1 1 d . . . A 1
H81 H 0.974312 0.637779 0.666084 0.061 Uiso 1 1 calc R U . A 1
C82 C 0.8279(2) 0.60801(11) 0.63557(12) 0.0483(7) Uani 1 1 d . . . A 1
H82 H 0.824373 0.595333 0.676996 0.058 Uiso 1 1 calc R U . A 1
C83 C 0.7440(2) 0.60132(11) 0.58117(13) 0.0435(6) Uani 1 1 d . . . A 1
H83 H 0.683253 0.583476 0.585278 0.052 Uiso 1 1 calc R U . A 1
C84 C 0.74831(19) 0.62043(10) 0.52132(12) 0.0370(5) Uani 1 1 d . . . A 1
H84 H 0.690370 0.615659 0.484443 0.044 Uiso 1 1 calc R U . 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
N1 C1 1.388(2) . ?
N1 C3 1.370(2) . ?
N1 C4 1.448(2) . ?
N2 C2 1.394(2) . ?
N2 C3 1.359(2) . ?
N2 C37 1.442(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.347(3) . ?
C2 H2 0.9500 . ?
C3 Cu1 1.8694(18) . ?
C4 C5 1.402(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.525(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 C8 1.391(3) . ?
C7 C23 1.506(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 C24 1.527(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(3) . ?
C10 C17 1.529(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 C22 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(3) . ?
C24 C31 1.528(3) . ?
C25 C26 1.379(3) . ?
C25 C30 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 C36 1.402(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 C42 1.405(3) . ?
C38 C39 1.400(3) . ?
C38 C43 1.524(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 C41 1.385(3) . ?
C40 C56 1.510(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C57 1.528(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.525(3) . ?
C43 C50 1.524(3) . ?
C44 C45 1.383(3) . ?
C44 C49 1.393(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.401(3) . ?
C50 C55 1.389(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.530(3) . ?
C57 C64 1.526(3) . ?
C58 C59 1.382(3) . ?
C58 C63 1.383(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(3) . ?
C64 C69 1.388(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(3) . ?
C69 H69 0.9500 . ?
Cu1 O1 2.0179(14) . ?
Cu1 O2 1.9611(14) . ?
O1 C76 1.266(2) . ?
O2 C78 1.274(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(3) . ?
C70 C75 1.391(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(3) . ?
C75 C76 1.510(3) . ?
C76 C77 1.398(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.399(3) . ?
C78 C79 1.507(3) . ?
C79 C80 1.390(3) . ?
C79 C84 1.393(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.392(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.381(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.388(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(3) . ?
C84 H84 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
C1 N1 C4 126.58(15) . . ?
C3 N1 C1 111.66(16) . . ?
C3 N1 C4 121.71(15) . . ?
C2 N2 C37 124.36(16) . . ?
C3 N2 C2 111.51(15) . . ?
C3 N2 C37 124.11(16) . . ?
N1 C1 H1 126.8 . . ?
C2 C1 N1 106.48(16) . . ?
C2 C1 H1 126.8 . . ?
N2 C2 H2 126.6 . . ?
C1 C2 N2 106.80(17) . . ?
C1 C2 H2 126.6 . . ?
N1 C3 Cu1 126.82(14) . . ?
N2 C3 N1 103.55(15) . . ?
N2 C3 Cu1 129.53(14) . . ?
C5 C4 N1 118.54(17) . . ?
C9 C4 N1 119.76(16) . . ?
C9 C4 C5 121.69(17) . . ?
C4 C5 C10 119.93(17) . . ?
C6 C5 C4 118.11(18) . . ?
C6 C5 C10 121.78(17) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.79(18) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.70(18) . . ?
C6 C7 C23 120.33(18) . . ?
C8 C7 C23 120.97(19) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.38(18) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 118.21(17) . . ?
C4 C9 C24 120.97(17) . . ?
C8 C9 C24 120.71(17) . . ?
C5 C10 H10 106.3 . . ?
C5 C10 C17 109.94(16) . . ?
C11 C10 C5 113.72(17) . . ?
C11 C10 H10 106.3 . . ?
C11 C10 C17 113.54(16) . . ?
C17 C10 H10 106.3 . . ?
C12 C11 C10 118.43(19) . . ?
C16 C11 C10 123.02(19) . . ?
C16 C11 C12 118.5(2) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.8(2) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C10 119.20(18) . . ?
C18 C17 C22 118.5(2) . . ?
C22 C17 C10 122.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.9(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 106.8 . . ?
C9 C24 C25 111.56(15) . . ?
C9 C24 C31 112.11(16) . . ?
C25 C24 H24 106.8 . . ?
C31 C24 H24 106.8 . . ?
C31 C24 C25 112.23(16) . . ?
C26 C25 C24 123.63(17) . . ?
C26 C25 C30 117.4(2) . . ?
C30 C25 C24 118.81(19) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(2) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 122.93(18) . . ?
C32 C31 C36 118.96(19) . . ?
C36 C31 C24 118.11(18) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C38 C37 N2 119.62(17) . . ?
C38 C37 C42 121.64(18) . . ?
C42 C37 N2 118.73(17) . . ?
C37 C38 C39 118.14(18) . . ?
C37 C38 C43 121.68(17) . . ?
C39 C38 C43 120.18(18) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(2) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C56 120.8(2) . . ?
C41 C40 C39 118.61(19) . . ?
C41 C40 C56 120.6(2) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.08(19) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 120.61(17) . . ?
C41 C42 C37 117.88(19) . . ?
C41 C42 C57 121.49(18) . . ?
C38 C43 H43 105.8 . . ?
C38 C43 C44 112.30(17) . . ?
C38 C43 C50 113.67(17) . . ?
C44 C43 H43 105.8 . . ?
C50 C43 H43 105.8 . . ?
C50 C43 C44 112.63(17) . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 C49 118.4(2) . . ?
C49 C44 C43 122.5(2) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(2) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.7(2) . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C43 118.36(18) . . ?
C55 C50 C43 123.46(19) . . ?
C55 C50 C51 118.1(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(2) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(2) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 120.5(2) . . ?
C50 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 107.0 . . ?
C42 C57 C58 111.51(17) . . ?
C58 C57 H57 107.0 . . ?
C64 C57 C42 111.19(16) . . ?
C64 C57 H57 107.0 . . ?
C64 C57 C58 112.77(16) . . ?
C59 C58 C57 122.56(19) . . ?
C59 C58 C63 118.5(2) . . ?
C63 C58 C57 118.9(2) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(2) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.7(2) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.1(2) . . ?
C62 C61 H61 120.4 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(2) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 120.9(2) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C57 118.46(18) . . ?
C69 C64 C57 122.62(19) . . ?
C69 C64 C65 118.88(19) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.8(2) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(2) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.7(2) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(2) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 120.2(2) . . ?
C64 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C3 Cu1 O1 124.45(7) . . ?
C3 Cu1 O2 143.35(7) . . ?
O2 Cu1 O1 92.18(6) . . ?
C76 O1 Cu1 124.47(14) . . ?
C78 O2 Cu1 125.83(14) . . ?
C71 C70 H70 119.4 . . ?
C71 C70 C75 121.2(2) . . ?
C75 C70 H70 119.4 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0(3) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.5(2) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.1(2) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.1(2) . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 118.0(2) . . ?
C70 C75 C76 119.35(19) . . ?
C74 C75 C76 122.5(2) . . ?
O1 C76 C75 115.26(18) . . ?
O1 C76 C77 125.68(19) . . ?
C77 C76 C75 119.05(18) . . ?
C76 C77 H77 117.2 . . ?
C76 C77 C78 125.58(19) . . ?
C78 C77 H77 117.2 . . ?
O2 C78 C77 125.72(19) . . ?
O2 C78 C79 115.33(19) . . ?
C77 C78 C79 118.94(19) . . ?
C80 C79 C78 122.7(2) . . ?
C80 C79 C84 118.5(2) . . ?
C84 C79 C78 118.8(2) . . ?
C79 C80 H80 119.7 . . ?
C79 C80 C81 120.6(2) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.1(3) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.6(2) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.3(2) . . ?
C84 C83 H83 119.9 . . ?
C79 C84 H84 119.6 . . ?
C83 C84 C79 120.9(2) . . ?
C83 C84 H84 119.6 . . ?

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
N1 C1 C2 N2 0.0(2) . . . . ?
N1 C3 Cu1 O1 -91.26(17) . . . . ?
N1 C3 Cu1 O2 86.4(2) . . . . ?
N1 C4 C5 C6 176.53(16) . . . . ?
N1 C4 C5 C10 -8.2(3) . . . . ?
N1 C4 C9 C8 -176.49(16) . . . . ?
N1 C4 C9 C24 7.3(3) . . . . ?
N2 C3 Cu1 O1 84.40(18) . . . . ?
N2 C3 Cu1 O2 -97.91(19) . . . . ?
N2 C37 C38 C39 -179.93(18) . . . . ?
N2 C37 C38 C43 0.5(3) . . . . ?
N2 C37 C42 C41 179.55(18) . . . . ?
N2 C37 C42 C57 -2.3(3) . . . . ?
C1 N1 C3 N2 -0.1(2) . . . . ?
C1 N1 C3 Cu1 176.41(14) . . . . ?
C1 N1 C4 C5 96.4(2) . . . . ?
C1 N1 C4 C9 -83.8(2) . . . . ?
C2 N2 C3 N1 0.1(2) . . . . ?
C2 N2 C3 Cu1 -176.31(14) . . . . ?
C2 N2 C37 C38 -88.4(2) . . . . ?
C2 N2 C37 C42 90.7(2) . . . . ?
C3 N1 C1 C2 0.1(2) . . . . ?
C3 N1 C4 C5 -80.7(2) . . . . ?
C3 N1 C4 C9 99.0(2) . . . . ?
C3 N2 C2 C1 0.0(2) . . . . ?
C3 N2 C37 C38 89.9(2) . . . . ?
C3 N2 C37 C42 -91.0(2) . . . . ?
C4 N1 C1 C2 -177.28(17) . . . . ?
C4 N1 C3 N2 177.40(16) . . . . ?
C4 N1 C3 Cu1 -6.0(2) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C10 C11 162.65(17) . . . . ?
C4 C5 C10 C17 -68.8(2) . . . . ?
C4 C9 C24 C25 84.4(2) . . . . ?
C4 C9 C24 C31 -148.77(17) . . . . ?
C5 C4 C9 C8 3.3(3) . . . . ?
C5 C4 C9 C24 -172.94(17) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C5 C6 C7 C23 -178.76(19) . . . . ?
C5 C10 C11 C12 -83.5(2) . . . . ?
C5 C10 C11 C16 96.8(2) . . . . ?
C5 C10 C17 C18 143.59(18) . . . . ?
C5 C10 C17 C22 -34.9(3) . . . . ?
C6 C5 C10 C11 -22.3(3) . . . . ?
C6 C5 C10 C17 106.3(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C7 C8 C9 C4 -0.6(3) . . . . ?
C7 C8 C9 C24 175.61(17) . . . . ?
C8 C9 C24 C25 -91.8(2) . . . . ?
C8 C9 C24 C31 35.1(2) . . . . ?
C9 C4 C5 C6 -3.3(3) . . . . ?
C9 C4 C5 C10 172.01(17) . . . . ?
C9 C24 C25 C26 27.8(3) . . . . ?
C9 C24 C25 C30 -156.6(2) . . . . ?
C9 C24 C31 C32 -112.4(2) . . . . ?
C9 C24 C31 C36 68.0(2) . . . . ?
C10 C5 C6 C7 -174.62(18) . . . . ?
C10 C11 C12 C13 -179.1(2) . . . . ?
C10 C11 C16 C15 179.6(2) . . . . ?
C10 C17 C18 C19 -176.4(2) . . . . ?
C10 C17 C22 C21 176.6(2) . . . . ?
C11 C10 C17 C18 -87.7(2) . . . . ?
C11 C10 C17 C22 93.8(2) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C17 C10 C11 C12 149.8(2) . . . . ?
C17 C10 C11 C16 -30.0(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C17 C22 C21 -1.9(3) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 C19 2.1(3) . . . . ?
C23 C7 C8 C9 178.81(19) . . . . ?
C24 C25 C26 C27 175.2(2) . . . . ?
C24 C25 C30 C29 -177.1(3) . . . . ?
C24 C31 C32 C33 -178.54(18) . . . . ?
C24 C31 C36 C35 179.28(18) . . . . ?
C25 C24 C31 C32 14.1(3) . . . . ?
C25 C24 C31 C36 -165.56(17) . . . . ?
C25 C26 C27 C28 2.6(4) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C26 C27 C28 C29 -3.0(4) . . . . ?
C27 C28 C29 C30 1.3(5) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
C31 C24 C25 C26 -99.0(2) . . . . ?
C31 C24 C25 C30 76.6(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C37 N2 C2 C1 178.44(17) . . . . ?
C37 N2 C3 N1 -178.38(16) . . . . ?
C37 N2 C3 Cu1 5.2(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C37 C38 C43 C44 -128.8(2) . . . . ?
C37 C38 C43 C50 101.9(2) . . . . ?
C37 C42 C57 C58 -80.0(2) . . . . ?
C37 C42 C57 C64 153.25(18) . . . . ?
C38 C37 C42 C41 -1.3(3) . . . . ?
C38 C37 C42 C57 176.79(19) . . . . ?
C38 C39 C40 C41 -0.8(4) . . . . ?
C38 C39 C40 C56 177.4(2) . . . . ?
C38 C43 C44 C45 89.0(2) . . . . ?
C38 C43 C44 C49 -91.7(2) . . . . ?
C38 C43 C50 C51 172.56(18) . . . . ?
C38 C43 C50 C55 -10.9(3) . . . . ?
C39 C38 C43 C44 51.6(3) . . . . ?
C39 C38 C43 C50 -77.7(2) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C37 0.6(3) . . . . ?
C40 C41 C42 C57 -177.5(2) . . . . ?
C41 C42 C57 C58 98.1(2) . . . . ?
C41 C42 C57 C64 -28.7(3) . . . . ?
C42 C37 C38 C39 1.0(3) . . . . ?
C42 C37 C38 C43 -178.59(19) . . . . ?
C42 C57 C58 C59 -30.0(3) . . . . ?
C42 C57 C58 C63 151.72(19) . . . . ?
C42 C57 C64 C65 -79.2(2) . . . . ?
C42 C57 C64 C69 98.5(2) . . . . ?
C43 C38 C39 C40 179.7(2) . . . . ?
C43 C44 C45 C46 176.9(3) . . . . ?
C43 C44 C49 C48 -177.3(2) . . . . ?
C43 C50 C51 C52 176.2(2) . . . . ?
C43 C50 C55 C54 -177.0(2) . . . . ?
C44 C43 C50 C51 43.4(2) . . . . ?
C44 C43 C50 C55 -140.0(2) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C44 C49 C48 2.0(4) . . . . ?
C45 C46 C47 C48 3.1(6) . . . . ?
C46 C47 C48 C49 -3.5(5) . . . . ?
C47 C48 C49 C44 0.9(4) . . . . ?
C49 C44 C45 C46 -2.4(4) . . . . ?
C50 C43 C44 C45 -141.1(2) . . . . ?
C50 C43 C44 C49 38.2(3) . . . . ?
C50 C51 C52 C53 1.0(4) . . . . ?
C51 C50 C55 C54 -0.4(3) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C50 0.8(4) . . . . ?
C55 C50 C51 C52 -0.5(3) . . . . ?
C56 C40 C41 C42 -177.8(2) . . . . ?
C57 C58 C59 C60 -178.2(2) . . . . ?
C57 C58 C63 C62 179.7(2) . . . . ?
C57 C64 C65 C66 177.5(2) . . . . ?
C57 C64 C69 C68 -177.88(19) . . . . ?
C58 C57 C64 C65 154.69(19) . . . . ?
C58 C57 C64 C69 -27.6(3) . . . . ?
C58 C59 C60 C61 -1.3(4) . . . . ?
C59 C58 C63 C62 1.3(3) . . . . ?
C59 C60 C61 C62 0.9(4) . . . . ?
C60 C61 C62 C63 0.5(4) . . . . ?
C61 C62 C63 C58 -1.6(4) . . . . ?
C63 C58 C59 C60 0.1(3) . . . . ?
C64 C57 C58 C59 96.0(2) . . . . ?
C64 C57 C58 C63 -82.4(2) . . . . ?
C64 C65 C66 C67 1.0(4) . . . . ?
C65 C64 C69 C68 -0.2(3) . . . . ?
C65 C66 C67 C68 -1.2(4) . . . . ?
C66 C67 C68 C69 0.8(4) . . . . ?
C67 C68 C69 C64 -0.1(3) . . . . ?
C69 C64 C65 C66 -0.3(3) . . . . ?
Cu1 O1 C76 C75 173.23(12) . . . . ?
Cu1 O1 C76 C77 -8.0(3) . . . . ?
Cu1 O2 C78 C77 -4.4(3) . . . . ?
Cu1 O2 C78 C79 174.02(14) . . . . ?
O1 C76 C77 C78 2.1(4) . . . . ?
O2 C78 C79 C80 159.0(2) . . . . ?
O2 C78 C79 C84 -22.0(3) . . . . ?
C70 C71 C72 C73 0.3(4) . . . . ?
C70 C75 C76 O1 19.9(3) . . . . ?
C70 C75 C76 C77 -159.0(2) . . . . ?
C71 C70 C75 C74 -1.5(4) . . . . ?
C71 C70 C75 C76 -178.1(2) . . . . ?
C71 C72 C73 C74 -0.8(4) . . . . ?
C72 C73 C74 C75 0.2(4) . . . . ?
C73 C74 C75 C70 0.9(3) . . . . ?
C73 C74 C75 C76 177.4(2) . . . . ?
C74 C75 C76 O1 -156.6(2) . . . . ?
C74 C75 C76 C77 24.6(3) . . . . ?
C75 C70 C71 C72 0.9(4) . . . . ?
C75 C76 C77 C78 -179.2(2) . . . . ?
C76 C77 C78 O2 4.9(4) . . . . ?
C76 C77 C78 C79 -173.5(2) . . . . ?
C77 C78 C79 C80 -22.5(3) . . . . ?
C77 C78 C79 C84 156.5(2) . . . . ?
C78 C79 C80 C81 176.4(2) . . . . ?
C78 C79 C84 C83 -177.3(2) . . . . ?
C79 C80 C81 C82 1.7(4) . . . . ?
C80 C79 C84 C83 1.8(4) . . . . ?
C80 C81 C82 C83 0.2(4) . . . . ?
C81 C82 C83 C84 -1.1(4) . . . . ?
C82 C83 C84 C79 0.1(4) . . . . ?
C84 C79 C80 C81 -2.6(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 340 electrons were 
found in a volume of 898Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3], 0.5[CHCl3] per Formula Unit 
which account for 348 electrons 
per unit cell.
;
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 0.000 0.000 290.1 119.0 '2 CHCl3'
2 0.000 0.000 0.500 158.6 51.3 '1 CHCl3'
3 0.000 0.500 0.500 290.1 119.0 '2 CHCl3'
4 0.000 0.500 0.000 158.6 51.3 '1 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 1.915
_oxdiff_exptl_absorpt_empirical_full_min 0.722


####################################################################### 
# 
# 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_120_0_2
_database_code_depnum_ccdc_archive 'CCDC 2189787'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H63 Cu N2 O2'
_chemical_formula_sum            'C74 H63 Cu N2 O2'
_chemical_formula_weight         1075.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H63 Cu N2 O2'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.44170(10)
_cell_length_b                   18.30740(10)
_cell_length_c                   34.0176(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11485.01(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7170
_cell_measurement_theta_min      3.5130
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -6 17 0.0251
1 -8 16 0.0383
0 3 -21 0.0472
1 -10 -13 0.0426
0 9 -13 0.0606
1 10 12 0.0628
-4 -9 -11 0.0433
8 7 9 0.0892
10 -5 -6 0.1077
-7 -8 -10 0.0476
-11 4 6 0.1071

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.7916 -6.1721 16.6655 -0.1829 0.9831 0.0091
1.4046 -8.0658 16.0071 -0.6415 0.7498 -0.1622
0.1148 2.7028 -21.4969 0.5294 -0.7701 -0.3559
0.5417 -9.6465 -12.8614 0.0154 -0.0248 -0.9996
-0.2519 9.4095 -13.4791 0.5383 -0.7814 0.3156
0.9260 9.8236 12.3120 -0.1005 -0.0679 0.9926
-4.3997 -9.1765 -11.4472 0.3368 0.2306 -0.9129
8.1155 7.2704 8.9990 -0.5851 -0.4018 0.7045
10.3511 -4.9086 -6.3165 -0.6930 -0.4777 -0.5399
-7.3294 -7.8145 -9.6937 0.5331 0.3659 -0.7629
-10.7357 4.3169 5.5799 0.7217 0.4974 0.4814

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            75090
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.971
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -66.00   1.00    7.00    --  -41.68-141.00   5.00   48
  2  ω    -74.00  34.00   1.00    7.00    --  -41.68  77.00  60.00  108
  3  ω     33.00 112.00   1.00   55.00    --  106.01-125.00 -30.00   79
  4  ω    103.00 178.00   1.00   55.00    --  106.01  77.00 -90.00   75
  5  ω    103.00 178.00   1.00   55.00    --  106.01  77.00  30.00   75
  6  ω    103.00 178.00   1.00   55.00    --  106.01  77.00  60.00   75
  7  ω   -115.00 -14.00   1.00    7.00    --  -41.68 -57.00  30.00  101
  8  ω   -115.00 -14.00   1.00    7.00    --  -41.68 -57.00 150.00  101
  9  ω     24.00 159.00   1.00   55.00    --  106.01 -15.00 -90.00  135
 10  ω     33.00 112.00   1.00   55.00    --  106.01-125.00 120.00   79
 11  ω     77.00 178.00   1.00   55.00    --  106.01  61.00 120.00  101
 12  ω    103.00 178.00   1.00   55.00    --  106.01  77.00 -30.00   75
 13  ω   -115.00 -79.00   1.00    7.00    --  -41.68 -57.00 -90.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0690670000
_diffrn_orient_matrix_UB_12      0.0238516000
_diffrn_orient_matrix_UB_13      -0.0219983000
_diffrn_orient_matrix_UB_21      -0.0468493000
_diffrn_orient_matrix_UB_22      -0.0406655000
_diffrn_orient_matrix_UB_23      0.0304591000
_diffrn_orient_matrix_UB_31      -0.0036736000
_diffrn_orient_matrix_UB_32      0.0696824000
_diffrn_orient_matrix_UB_33      0.0252996000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9767
_reflns_number_total             11465
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.360
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         11465
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.028
_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)+(0.0680P)²+3.9857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1194
_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
 C58A-C59A = C59A-C60A = C60A-C61A = C61A-C62A = C62A-C63A = C63A-C58A
 1.39 with sigma of 0.01
 C58B-C59B = C59B-C60B = C60B-C61B = C61B-C62B = C62B-C63B = C63B-C58B
 1.39 with sigma of 0.01
 C64A-C65A = C65A-C66A = C66A-C67A = C67A-C68A = C68A-C69A = C69A-C64A
 1.39 with sigma of 0.01
 C64B-C65B = C65B-C66B = C66B-C67B = C67B-C68B = C68B-C69B = C69B-C64B
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C58A) = Uanis(C58B)
Uanis(C59A) = Uanis(C59B)
Uanis(C60A) = Uanis(C60B)
Uanis(C61A) = Uanis(C61B)
Uanis(C62A) = Uanis(C62B)
Uanis(C63A) = Uanis(C63B)
Uanis(C64A) = Uanis(C64B)
Uanis(C65A) = Uanis(C65B)
Uanis(C66A) = Uanis(C66B)
Uanis(C67A) = Uanis(C67B)
Uanis(C68A) = Uanis(C68B)
Uanis(C69A) = Uanis(C69B)
4. Rigid body (RIGU) restrains
 C18, C19, C20, C21, C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H57A)=Sof(C58B)=Sof(C59B)=Sof(H59B)=Sof(C60B)=Sof(H60B)=Sof(C61B)=
 Sof(H61B)=Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63B)=Sof(C64B)=Sof(C65B)=
 Sof(H65B)=Sof(C66B)=Sof(H66B)=Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(H68B)=
 Sof(C69B)=Sof(H69B)=1-FVAR(1)
 Sof(H57)=Sof(C58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=
 Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(C65A)=
 Sof(H65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=
 Sof(C69A)=Sof(H69A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C44(H44), C57(H57), C57(H57A)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59A(H59A), C60A(H60A),
 C61A(H61A), C62A(H62A), C63A(H63A), C65A(H65A), C66A(H66A), C67A(H67A),
 C68A(H68A), C69A(H69A), C72(H72), C59B(H59B), C60B(H60B), C61B(H61B),
 C62B(H62B), C63B(H63B), C65B(H65B), C66B(H66B), C67B(H67B), C68B(H68B),
 C69B(H69B)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C), C70(H70A,H70B,H70C), C74(H74A,H74B,
 H74C)
;
_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
N1 N 0.60768(7) 0.32008(7) 0.66013(3) 0.0229(2) Uani 1 1 d . . . . .
N2 N 0.51544(7) 0.28930(7) 0.62580(4) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.56601(8) 0.34308(8) 0.62942(4) 0.0240(3) Uani 1 1 d . . . . .
C2 C 0.52494(8) 0.23473(9) 0.65363(4) 0.0273(3) Uani 1 1 d . . . . .
H2 H 0.496197 0.192054 0.656746 0.033 Uiso 1 1 calc R . . . .
C3 C 0.58284(8) 0.25408(9) 0.67536(4) 0.0266(3) Uani 1 1 d . . . . .
H3 H 0.602840 0.227830 0.696873 0.032 Uiso 1 1 calc R . . . .
C4 C 0.66610(8) 0.36310(8) 0.67582(4) 0.0238(3) Uani 1 1 d . . . . .
C5 C 0.73336(8) 0.36287(8) 0.65645(4) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.78793(8) 0.40699(9) 0.67187(5) 0.0287(3) Uani 1 1 d . . . . .
H6 H 0.834051 0.407459 0.659433 0.034 Uiso 1 1 calc R . . . .
C7 C 0.77701(9) 0.45048(9) 0.70499(5) 0.0301(3) Uani 1 1 d . . . . .
C8 C 0.70960(9) 0.44914(9) 0.72320(5) 0.0297(3) Uani 1 1 d . . . . .
H8 H 0.701870 0.478252 0.745934 0.036 Uiso 1 1 calc R . . . .
C9 C 0.65294(8) 0.40613(9) 0.70894(4) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.83571(10) 0.50090(11) 0.72005(6) 0.0406(4) Uani 1 1 d . . . . .
H10A H 0.883254 0.482337 0.711931 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.833477 0.503124 0.748807 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.828460 0.549926 0.709167 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.57826(8) 0.40790(9) 0.72852(5) 0.0289(3) Uani 1 1 d . . . . .
H11 H 0.544176 0.383579 0.709772 0.035 Uiso 1 1 calc R . . . .
C12 C 0.57428(9) 0.36424(9) 0.76667(5) 0.0316(3) Uani 1 1 d . . . . .
C13 C 0.63167(10) 0.32465(12) 0.78213(6) 0.0425(4) Uani 1 1 d . . . . .
H13 H 0.677024 0.324352 0.768890 0.051 Uiso 1 1 calc R . . . .
C14 C 0.62341(12) 0.28515(14) 0.81704(6) 0.0536(5) Uani 1 1 d . . . . .
H14 H 0.663033 0.257984 0.827275 0.064 Uiso 1 1 calc R . . . .
C15 C 0.55800(13) 0.28548(13) 0.83665(6) 0.0517(5) Uani 1 1 d . . . . .
H15 H 0.553042 0.260373 0.860943 0.062 Uiso 1 1 calc R . . . .
C16 C 0.50051(13) 0.32202(14) 0.82099(7) 0.0577(6) Uani 1 1 d . . . . .
H16 H 0.454815 0.320728 0.833866 0.069 Uiso 1 1 calc R . . . .
C17 C 0.50835(12) 0.36100(13) 0.78643(7) 0.0510(5) Uani 1 1 d . . . . .
H17 H 0.467694 0.386188 0.775933 0.061 Uiso 1 1 calc R . . . .
C18 C 0.55177(9) 0.48665(10) 0.73273(5) 0.0331(3) Uani 1 1 d . U . . .
C19 C 0.55969(12) 0.52626(12) 0.76730(6) 0.0477(4) Uani 1 1 d . U . . .
H19 H 0.581138 0.504143 0.789728 0.057 Uiso 1 1 calc R . . . .
C20 C 0.53616(15) 0.59833(13) 0.76900(7) 0.0607(5) Uani 1 1 d . U . . .
H20 H 0.542955 0.625465 0.792514 0.073 Uiso 1 1 calc R . . . .
C21 C 0.50295(14) 0.63140(12) 0.73704(8) 0.0586(5) Uani 1 1 d . U . . .
H21 H 0.485842 0.680250 0.738712 0.070 Uiso 1 1 calc R . . . .
C22 C 0.49533(13) 0.59207(13) 0.70293(7) 0.0559(5) Uani 1 1 d . U . . .
H22 H 0.473361 0.614066 0.680619 0.067 Uiso 1 1 calc R . . . .
C23 C 0.51957(11) 0.52013(11) 0.70083(6) 0.0431(4) Uani 1 1 d . U . . .
H23 H 0.513856 0.493633 0.677017 0.052 Uiso 1 1 calc R . . . .
C24 C 0.74494(8) 0.31642(9) 0.61964(4) 0.0276(3) Uani 1 1 d . . . . .
H24 H 0.697535 0.316041 0.605362 0.033 Uiso 1 1 calc R . . . .
C25 C 0.76321(9) 0.23680(9) 0.62819(5) 0.0317(3) Uani 1 1 d . . . . .
C26 C 0.75298(12) 0.18550(11) 0.59849(5) 0.0424(4) Uani 1 1 d . . . . .
H26 H 0.731710 0.200351 0.574342 0.051 Uiso 1 1 calc R . . . .
C27 C 0.77321(13) 0.11328(11) 0.60347(6) 0.0507(5) Uani 1 1 d . . . . .
H27 H 0.765733 0.079242 0.582781 0.061 Uiso 1 1 calc R . . . .
C28 C 0.80426(12) 0.09031(11) 0.63841(7) 0.0502(5) Uani 1 1 d . . . . .
H28 H 0.818697 0.040876 0.641716 0.060 Uiso 1 1 calc R . . . .
C29 C 0.81396(14) 0.14023(12) 0.66839(7) 0.0537(5) Uani 1 1 d . . . . .
H29 H 0.835010 0.125136 0.692546 0.064 Uiso 1 1 calc R . . . .
C30 C 0.79282(12) 0.21307(11) 0.66323(6) 0.0438(4) Uani 1 1 d . . . . .
H30 H 0.798951 0.246766 0.684212 0.053 Uiso 1 1 calc R . . . .
C31 C 0.79991(9) 0.35053(9) 0.59155(4) 0.0300(3) Uani 1 1 d . . . . .
C32 C 0.87172(9) 0.32745(10) 0.59011(5) 0.0334(3) Uani 1 1 d . . . . .
H32 H 0.887495 0.289112 0.606876 0.040 Uiso 1 1 calc R . . . .
C33 C 0.92081(10) 0.36000(11) 0.56431(6) 0.0409(4) Uani 1 1 d . . . . .
H33 H 0.969803 0.344010 0.563707 0.049 Uiso 1 1 calc R . . . .
C34 C 0.89828(12) 0.41543(12) 0.53965(6) 0.0467(5) Uani 1 1 d . . . . .
H34 H 0.931755 0.437902 0.522206 0.056 Uiso 1 1 calc R . . . .
C35 C 0.82668(13) 0.43811(13) 0.54045(6) 0.0509(5) Uani 1 1 d . . . . .
H35 H 0.810996 0.476002 0.523372 0.061 Uiso 1 1 calc R . . . .
C36 C 0.77746(11) 0.40564(11) 0.56621(5) 0.0415(4) Uani 1 1 d . . . . .
H36 H 0.728341 0.421255 0.566440 0.050 Uiso 1 1 calc R . . . .
C37 C 0.46387(8) 0.28976(9) 0.59399(4) 0.0256(3) Uani 1 1 d . . . . .
C38 C 0.39929(8) 0.32932(9) 0.59807(4) 0.0274(3) Uani 1 1 d . . . . .
C39 C 0.35165(8) 0.32995(9) 0.56645(5) 0.0306(3) Uani 1 1 d . . . . .
H39 H 0.307261 0.355927 0.568746 0.037 Uiso 1 1 calc R . . . .
C40 C 0.36709(9) 0.29355(10) 0.53142(5) 0.0314(3) Uani 1 1 d . . . . .
C41 C 0.43251(8) 0.25603(9) 0.52827(5) 0.0300(3) Uani 1 1 d . . . . .
H41 H 0.444053 0.232153 0.504273 0.036 Uiso 1 1 calc R . . . .
C42 C 0.48150(8) 0.25261(9) 0.55942(5) 0.0278(3) Uani 1 1 d . . . . .
C43 C 0.31516(9) 0.29490(12) 0.49717(5) 0.0391(4) Uani 1 1 d . . . . .
H43A H 0.340273 0.313109 0.473747 0.059 Uiso 1 1 calc GR . . . .
H43B H 0.274247 0.327084 0.503334 0.059 Uiso 1 1 calc GR . . . .
H43C H 0.297205 0.245378 0.492168 0.059 Uiso 1 1 calc GR . . . .
C44 C 0.38278(8) 0.36755(9) 0.63684(4) 0.0293(3) Uani 1 1 d . . . . .
H44 H 0.429262 0.389883 0.646035 0.035 Uiso 1 1 calc R . . . .
C45 C 0.32851(10) 0.42963(10) 0.63272(5) 0.0348(4) Uani 1 1 d . . . . .
C46 C 0.35221(12) 0.49841(11) 0.62168(6) 0.0446(4) Uani 1 1 d . . . . .
H46 H 0.402371 0.506791 0.617186 0.054 Uiso 1 1 calc R . . . .
C47 C 0.30282(15) 0.55536(13) 0.61713(7) 0.0573(6) Uani 1 1 d . . . . .
H47 H 0.319431 0.602324 0.609389 0.069 Uiso 1 1 calc R . . . .
C48 C 0.23028(14) 0.54398(14) 0.62377(7) 0.0594(6) Uani 1 1 d . . . . .
H48 H 0.196808 0.582903 0.620326 0.071 Uiso 1 1 calc R . . . .
C49 C 0.20585(12) 0.47604(15) 0.63544(7) 0.0553(5) Uani 1 1 d . . . . .
H49 H 0.155734 0.468371 0.640405 0.066 Uiso 1 1 calc R . . . .
C50 C 0.25451(10) 0.41926(12) 0.63989(6) 0.0438(4) Uani 1 1 d . . . . .
H50 H 0.237521 0.372595 0.647906 0.053 Uiso 1 1 calc R . . . .
C51 C 0.35943(9) 0.31351(10) 0.66843(5) 0.0326(3) Uani 1 1 d . . . . .
C52 C 0.36752(13) 0.33405(12) 0.70745(6) 0.0485(5) Uani 1 1 d . . . . .
H52 H 0.389234 0.379668 0.713668 0.058 Uiso 1 1 calc R . . . .
C53 C 0.34420(15) 0.28859(14) 0.73734(6) 0.0600(6) Uani 1 1 d . . . . .
H53 H 0.349541 0.303457 0.763936 0.072 Uiso 1 1 calc R . . . .
C54 C 0.31315(14) 0.22163(13) 0.72885(6) 0.0551(5) Uani 1 1 d . . . . .
H54 H 0.297156 0.190533 0.749456 0.066 Uiso 1 1 calc R . . . .
C55 C 0.30569(13) 0.20055(12) 0.69016(6) 0.0507(5) Uani 1 1 d . . . . .
H55 H 0.284677 0.154550 0.684058 0.061 Uiso 1 1 calc R . . . .
C56 C 0.32875(10) 0.24623(11) 0.66006(5) 0.0401(4) Uani 1 1 d . . . . .
H56 H 0.323438 0.231187 0.633490 0.048 Uiso 1 1 calc R . . . .
C57 C 0.54911(9) 0.20494(9) 0.55735(5) 0.0304(3) Uani 1 1 d . . . . .
H57 H 0.584589 0.226180 0.576419 0.036 Uiso 0.808(5) 1 calc R . P A 1
H57A H 0.587852 0.232130 0.571806 0.036 Uiso 0.192(5) 1 calc R . P A 2
Cu1 Cu 0.56963(2) 0.42585(2) 0.59789(2) 0.03122(8) Uani 1 1 d . . . B 1
O1 O 0.60287(8) 0.43898(8) 0.54308(4) 0.0431(3) Uani 1 1 d . . . B 1
O2 O 0.53456(7) 0.52662(7) 0.60184(4) 0.0385(3) Uani 1 1 d . . . B 1
C58A C 0.5289(2) 0.1300(3) 0.57310(17) 0.0348(6) Uani 0.808(5) 1 d D . P A 1
C59A C 0.57312(18) 0.09501(19) 0.60047(10) 0.0444(7) Uani 0.808(5) 1 d D . P A
1
H59A H 0.617866 0.116820 0.607787 0.053 Uiso 0.808(5) 1 calc R . P A 1
C60A C 0.5530(2) 0.02884(18) 0.61727(9) 0.0539(9) Uani 0.808(5) 1 d D . P A 1
H60A H 0.583846 0.006186 0.636044 0.065 Uiso 0.808(5) 1 calc R . P A 1
C61A C 0.4893(2) -0.00373(16) 0.60693(10) 0.0551(9) Uani 0.808(5) 1 d D . P A 1
H61A H 0.475499 -0.048759 0.618608 0.066 Uiso 0.808(5) 1 calc R . P A 1
C62A C 0.44477(18) 0.02933(15) 0.57924(11) 0.0509(7) Uani 0.808(5) 1 d D . P A
1
H62A H 0.400698 0.006523 0.571602 0.061 Uiso 0.808(5) 1 calc R . P A 1
C63A C 0.46461(17) 0.09557(15) 0.56275(9) 0.0401(6) Uani 0.808(5) 1 d D . P A 1
H63A H 0.433578 0.117883 0.543967 0.048 Uiso 0.808(5) 1 calc R . P A 1
C64A C 0.5855(2) 0.20843(16) 0.51658(13) 0.0296(6) Uani 0.808(5) 1 d D . P A 1
C65A C 0.59529(17) 0.14693(17) 0.49342(9) 0.0375(6) Uani 0.808(5) 1 d D . P A 1
H65A H 0.579370 0.100620 0.502605 0.045 Uiso 0.808(5) 1 calc R . P A 1
C66A C 0.62871(15) 0.1527(2) 0.45642(9) 0.0451(8) Uani 0.808(5) 1 d D . P A 1
H66A H 0.634405 0.110492 0.440504 0.054 Uiso 0.808(5) 1 calc R . P A 1
C67A C 0.65317(14) 0.2192(2) 0.44315(8) 0.0439(7) Uani 0.808(5) 1 d D . P A 1
H67A H 0.675364 0.223160 0.418040 0.053 Uiso 0.808(5) 1 calc R . P A 1
C68A C 0.64513(16) 0.28022(19) 0.46677(8) 0.0466(7) Uani 0.808(5) 1 d D . P A 1
H68A H 0.663054 0.326081 0.458024 0.056 Uiso 0.808(5) 1 calc R . P A 1
C69A C 0.61127(18) 0.27518(17) 0.50297(9) 0.0399(7) Uani 0.808(5) 1 d D . P A 1
H69A H 0.605606 0.317713 0.518671 0.048 Uiso 0.808(5) 1 calc R . P A 1
C70 C 0.62113(16) 0.49240(15) 0.48093(6) 0.0622(6) Uani 1 1 d . . . B 1
H70A H 0.674188 0.495353 0.480826 0.093 Uiso 1 1 calc GR . . B 1
H70B H 0.601056 0.533062 0.465678 0.093 Uiso 1 1 calc GR . . B 1
H70C H 0.605848 0.446023 0.469174 0.093 Uiso 1 1 calc GR . . B 1
C71 C 0.59377(11) 0.49669(12) 0.52283(6) 0.0447(4) Uani 1 1 d . . . B 1
C72 C 0.56334(12) 0.56138(11) 0.53649(6) 0.0461(5) Uani 1 1 d . . . B 1
H72 H 0.559310 0.600542 0.518292 0.055 Uiso 1 1 calc R . . B 1
C73 C 0.53826(10) 0.57373(10) 0.57452(6) 0.0411(4) Uani 1 1 d . . . B 1
C74 C 0.51302(14) 0.64901(11) 0.58574(8) 0.0556(5) Uani 1 1 d . . . B 1
H74A H 0.462400 0.646786 0.594426 0.083 Uiso 1 1 calc GR . . B 1
H74B H 0.516897 0.681521 0.562949 0.083 Uiso 1 1 calc GR . . B 1
H74C H 0.543306 0.667772 0.607146 0.083 Uiso 1 1 calc GR . . B 1
C58B C 0.5415(10) 0.1303(15) 0.5784(9) 0.0348(6) Uani 0.192(5) 1 d D . P A 2
C59B C 0.5985(8) 0.1040(8) 0.6007(5) 0.0444(7) Uani 0.192(5) 1 d D . P A 2
H59B H 0.643025 0.129884 0.602268 0.053 Uiso 0.192(5) 1 calc R . P A 2
C60B C 0.5886(8) 0.0387(7) 0.6206(4) 0.0539(9) Uani 0.192(5) 1 d D . P A 2
H60B H 0.628443 0.018401 0.634477 0.065 Uiso 0.192(5) 1 calc R . P A 2
C61B C 0.5231(8) 0.0021(8) 0.6210(5) 0.0551(9) Uani 0.192(5) 1 d D . P A 2
H61B H 0.514838 -0.038332 0.637982 0.066 Uiso 0.192(5) 1 calc R . P A 2
C62B C 0.4702(8) 0.0272(7) 0.5955(5) 0.0509(7) Uani 0.192(5) 1 d D . P A 2
H62B H 0.428033 -0.001657 0.591373 0.061 Uiso 0.192(5) 1 calc R . P A 2
C63B C 0.4768(9) 0.0929(7) 0.5758(4) 0.0401(6) Uani 0.192(5) 1 d D . P A 2
H63B H 0.437601 0.111938 0.560866 0.048 Uiso 0.192(5) 1 calc R . P A 2
C64B C 0.5786(13) 0.1908(7) 0.5170(7) 0.0296(6) Uani 0.192(5) 1 d D . P A 2
C65B C 0.5895(9) 0.1233(7) 0.4997(4) 0.0375(6) Uani 0.192(5) 1 d D . P A 2
H65B H 0.574668 0.079683 0.512469 0.045 Uiso 0.192(5) 1 calc R . P A 2
C66B C 0.6228(8) 0.1211(8) 0.4630(4) 0.0451(8) Uani 0.192(5) 1 d D . P A 2
H66B H 0.630651 0.075201 0.450661 0.054 Uiso 0.192(5) 1 calc R . P A 2
C67B C 0.6448(9) 0.1840(8) 0.4441(4) 0.0439(7) Uani 0.192(5) 1 d D . P A 2
H67B H 0.669780 0.181060 0.419734 0.053 Uiso 0.192(5) 1 calc R . P A 2
C68B C 0.6305(8) 0.2515(8) 0.4607(4) 0.0466(7) Uani 0.192(5) 1 d D . P A 2
H68B H 0.641539 0.295219 0.446931 0.056 Uiso 0.192(5) 1 calc R . P A 2
C69B C 0.5995(10) 0.2543(9) 0.4981(4) 0.0399(7) Uani 0.192(5) 1 d D . P A 2
H69B H 0.592666 0.300130 0.510689 0.048 Uiso 0.192(5) 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
N1 C1 1.3636(19) . ?
N1 C3 1.392(2) . ?
N1 C4 1.4373(19) . ?
N2 C1 1.362(2) . ?
N2 C2 1.388(2) . ?
N2 C37 1.4405(19) . ?
C1 Cu1 1.8576(15) . ?
C2 C3 1.346(2) . ?
C4 C5 1.404(2) . ?
C4 C9 1.396(2) . ?
C5 C6 1.393(2) . ?
C5 C24 1.529(2) . ?
C6 C7 1.394(2) . ?
C7 C8 1.389(2) . ?
C7 C10 1.512(2) . ?
C8 C9 1.395(2) . ?
C9 C11 1.530(2) . ?
C11 C12 1.526(2) . ?
C11 C18 1.529(2) . ?
C12 C13 1.386(3) . ?
C12 C17 1.391(3) . ?
C13 C14 1.399(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.362(4) . ?
C16 C17 1.383(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.381(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.387(4) . ?
C21 C22 1.373(4) . ?
C22 C23 1.393(3) . ?
C24 C25 1.524(2) . ?
C24 C31 1.527(2) . ?
C25 C26 1.392(2) . ?
C25 C30 1.381(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.400(3) . ?
C31 C32 1.391(2) . ?
C31 C36 1.390(3) . ?
C32 C33 1.394(2) . ?
C33 C34 1.381(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.395(3) . ?
C37 C38 1.401(2) . ?
C37 C42 1.397(2) . ?
C38 C39 1.389(2) . ?
C38 C44 1.524(2) . ?
C39 C40 1.395(2) . ?
C40 C41 1.392(2) . ?
C40 C43 1.508(2) . ?
C41 C42 1.394(2) . ?
C42 C57 1.524(2) . ?
C44 C45 1.521(2) . ?
C44 C51 1.523(2) . ?
C45 C46 1.385(3) . ?
C45 C50 1.399(3) . ?
C46 C47 1.393(3) . ?
C47 C48 1.373(4) . ?
C48 C49 1.381(4) . ?
C49 C50 1.381(3) . ?
C51 C52 1.388(3) . ?
C51 C56 1.385(3) . ?
C52 C53 1.383(3) . ?
C53 C54 1.383(4) . ?
C54 C55 1.378(3) . ?
C55 C56 1.389(3) . ?
C57 C58A 1.519(5) . ?
C57 C64A 1.542(5) . ?
C57 C58B 1.55(2) . ?
C57 C64B 1.50(2) . ?
Cu1 O1 1.9772(13) . ?
Cu1 O2 1.9596(13) . ?
O1 C71 1.272(2) . ?
O2 C73 1.270(2) . ?
C58A C59A 1.394(4) . ?
C58A C63A 1.389(4) . ?
C59A C60A 1.390(4) . ?
C60A C61A 1.364(5) . ?
C61A C62A 1.389(4) . ?
C62A C63A 1.385(4) . ?
C64A C65A 1.386(4) . ?
C64A C69A 1.391(3) . ?
C65A C66A 1.405(4) . ?
C66A C67A 1.373(4) . ?
C67A C68A 1.385(4) . ?
C68A C69A 1.384(3) . ?
C70 C71 1.514(3) . ?
C71 C72 1.391(3) . ?
C72 C73 1.393(3) . ?
C73 C74 1.504(3) . ?
C58B C59B 1.382(10) . ?
C58B C63B 1.378(10) . ?
C59B C60B 1.385(10) . ?
C60B C61B 1.382(9) . ?
C61B C62B 1.385(9) . ?
C62B C63B 1.383(9) . ?
C64B C65B 1.383(10) . ?
C64B C69B 1.383(9) . ?
C65B C66B 1.391(9) . ?
C66B C67B 1.380(9) . ?
C67B C68B 1.384(9) . ?
C68B C69B 1.395(10) . ?

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
C1 N1 C3 111.57(12) . . ?
C1 N1 C4 122.53(12) . . ?
C3 N1 C4 125.73(12) . . ?
C1 N2 C2 111.87(12) . . ?
C1 N2 C37 121.05(13) . . ?
C2 N2 C37 126.88(13) . . ?
N1 C1 Cu1 132.38(11) . . ?
N2 C1 N1 103.41(13) . . ?
N2 C1 Cu1 124.21(11) . . ?
C3 C2 N2 106.58(13) . . ?
C2 C3 N1 106.57(13) . . ?
C5 C4 N1 119.09(13) . . ?
C9 C4 N1 118.59(13) . . ?
C9 C4 C5 122.26(14) . . ?
C4 C5 C24 120.62(13) . . ?
C6 C5 C4 117.37(13) . . ?
C6 C5 C24 122.01(13) . . ?
C5 C6 C7 122.07(14) . . ?
C6 C7 C10 121.26(15) . . ?
C8 C7 C6 118.65(14) . . ?
C8 C7 C10 120.03(15) . . ?
C7 C8 C9 121.68(14) . . ?
C4 C9 C11 121.32(14) . . ?
C8 C9 C4 117.96(14) . . ?
C8 C9 C11 120.71(14) . . ?
C12 C11 C9 113.73(13) . . ?
C12 C11 C18 113.50(13) . . ?
C18 C11 C9 110.39(13) . . ?
C13 C12 C11 124.03(15) . . ?
C13 C12 C17 117.50(17) . . ?
C17 C12 C11 118.40(16) . . ?
C12 C13 C14 120.61(19) . . ?
C15 C14 C13 120.3(2) . . ?
C16 C15 C14 119.60(19) . . ?
C15 C16 C17 120.3(2) . . ?
C16 C17 C12 121.6(2) . . ?
C19 C18 C11 122.55(17) . . ?
C23 C18 C11 118.84(15) . . ?
C23 C18 C19 118.61(18) . . ?
C18 C19 C20 119.9(2) . . ?
C21 C20 C19 121.3(2) . . ?
C22 C21 C20 118.6(2) . . ?
C21 C22 C23 120.4(2) . . ?
C18 C23 C22 121.2(2) . . ?
C25 C24 C5 113.99(13) . . ?
C25 C24 C31 111.34(13) . . ?
C31 C24 C5 112.20(13) . . ?
C26 C25 C24 118.47(16) . . ?
C30 C25 C24 123.57(15) . . ?
C30 C25 C26 117.88(17) . . ?
C27 C26 C25 121.3(2) . . ?
C26 C27 C28 120.43(19) . . ?
C29 C28 C27 119.10(19) . . ?
C28 C29 C30 120.1(2) . . ?
C25 C30 C29 121.17(19) . . ?
C32 C31 C24 122.00(15) . . ?
C36 C31 C24 119.16(15) . . ?
C36 C31 C32 118.84(16) . . ?
C31 C32 C33 120.69(18) . . ?
C34 C33 C32 120.08(18) . . ?
C33 C34 C35 119.70(17) . . ?
C34 C35 C36 120.3(2) . . ?
C31 C36 C35 120.34(19) . . ?
C38 C37 N2 119.35(13) . . ?
C42 C37 N2 118.42(13) . . ?
C42 C37 C38 122.19(14) . . ?
C37 C38 C44 119.53(14) . . ?
C39 C38 C37 117.75(14) . . ?
C39 C38 C44 122.69(14) . . ?
C38 C39 C40 121.91(15) . . ?
C39 C40 C43 121.49(15) . . ?
C41 C40 C39 118.58(14) . . ?
C41 C40 C43 119.92(15) . . ?
C40 C41 C42 121.68(15) . . ?
C37 C42 C57 120.54(14) . . ?
C41 C42 C37 117.87(14) . . ?
C41 C42 C57 121.40(14) . . ?
C45 C44 C38 113.27(13) . . ?
C45 C44 C51 111.37(13) . . ?
C51 C44 C38 111.65(14) . . ?
C46 C45 C44 119.79(17) . . ?
C46 C45 C50 118.59(18) . . ?
C50 C45 C44 121.62(17) . . ?
C45 C46 C47 120.3(2) . . ?
C48 C47 C46 120.4(2) . . ?
C47 C48 C49 120.1(2) . . ?
C48 C49 C50 119.8(2) . . ?
C49 C50 C45 120.8(2) . . ?
C52 C51 C44 117.94(17) . . ?
C56 C51 C44 123.25(15) . . ?
C56 C51 C52 118.79(17) . . ?
C53 C52 C51 120.5(2) . . ?
C52 C53 C54 120.6(2) . . ?
C55 C54 C53 119.3(2) . . ?
C54 C55 C56 120.3(2) . . ?
C51 C56 C55 120.60(18) . . ?
C42 C57 C64A 111.9(2) . . ?
C42 C57 C58B 114.2(10) . . ?
C58A C57 C42 107.5(2) . . ?
C58A C57 C64A 117.5(3) . . ?
C64B C57 C42 116.0(9) . . ?
C64B C57 C58B 107.7(15) . . ?
C1 Cu1 O1 130.91(6) . . ?
C1 Cu1 O2 135.76(6) . . ?
O2 Cu1 O1 93.01(6) . . ?
C71 O1 Cu1 124.79(14) . . ?
C73 O2 Cu1 124.86(13) . . ?
C59A C58A C57 120.5(3) . . ?
C63A C58A C57 122.0(3) . . ?
C63A C58A C59A 117.4(3) . . ?
C60A C59A C58A 121.3(3) . . ?
C61A C60A C59A 120.3(3) . . ?
C60A C61A C62A 119.6(3) . . ?
C63A C62A C61A 120.0(3) . . ?
C62A C63A C58A 121.4(3) . . ?
C65A C64A C57 122.3(2) . . ?
C65A C64A C69A 118.7(3) . . ?
C69A C64A C57 119.0(2) . . ?
C64A C65A C66A 120.3(3) . . ?
C67A C66A C65A 120.4(2) . . ?
C66A C67A C68A 119.3(2) . . ?
C69A C68A C67A 120.7(3) . . ?
C68A C69A C64A 120.6(3) . . ?
O1 C71 C70 115.0(2) . . ?
O1 C71 C72 125.43(19) . . ?
C72 C71 C70 119.54(19) . . ?
C71 C72 C73 125.64(18) . . ?
O2 C73 C72 125.99(19) . . ?
O2 C73 C74 114.85(19) . . ?
C72 C73 C74 119.16(18) . . ?
C59B C58B C57 119.4(13) . . ?
C63B C58B C57 119.2(12) . . ?
C63B C58B C59B 121.4(18) . . ?
C58B C59B C60B 117.9(15) . . ?
C61B C60B C59B 122.7(13) . . ?
C60B C61B C62B 116.6(12) . . ?
C63B C62B C61B 122.0(12) . . ?
C58B C63B C62B 118.5(15) . . ?
C65B C64B C57 126.6(14) . . ?
C69B C64B C57 112.4(11) . . ?
C69B C64B C65B 120.9(17) . . ?
C64B C65B C66B 118.2(14) . . ?
C67B C66B C65B 121.5(13) . . ?
C66B C67B C68B 119.9(13) . . ?
C67B C68B C69B 118.9(12) . . ?
C64B C69B C68B 120.4(15) . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.795

####################################################################### 
# 
# 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_nt457_4
_database_code_depnum_ccdc_archive 'CCDC 2189786'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H49 Cu N2 O2'
_chemical_formula_sum            'C42 H49 Cu N2 O2'
_chemical_formula_weight         677.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H50CuN2O2
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                   14.24530(10)
_cell_length_b                   16.59370(10)
_cell_length_c                   16.23040(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.7270(10)
_cell_angle_gamma                90
_cell_volume                     3836.27(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43895
_cell_measurement_temperature    293.15(1)
_cell_measurement_theta_max      73.7440
_cell_measurement_theta_min      3.7820
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 1 6 0.0515
8 -1 -6 0.0515
-5 9 0 0.1812
4 -9 1 0.1479
3 -2 10 0.0581
-3 2 -10 0.0581
-9 1 -1 0.0510
9 2 2 0.0704
9 -3 1 0.0548

_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.6256 0.9403 5.9990 -0.1860 -0.7798 -0.5978
7.6256 -0.9403 -5.9990 0.1860 0.7798 0.5978
-5.1182 8.9700 -0.0436 0.0220 0.0877 -0.9959
4.3620 -9.4446 0.9156 -0.0505 -0.2066 0.9771
2.5675 -2.2953 9.8307 -0.8838 -0.3664 0.2911
-2.5675 2.2953 -9.8307 0.8838 0.3664 -0.2911
-9.1180 1.2014 -1.1791 0.4752 -0.5571 -0.6811
9.0260 1.5018 1.6310 -0.5719 0.6696 0.4739
8.8919 -2.7777 0.8731 -0.4029 0.4727 0.7837

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            142078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.948
_diffrn_reflns_theta_min         3.810
_diffrn_ambient_temperature      293.15(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 -60.00   99
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00-180.00   81
  3  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00  90.00   81
  4  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00-120.00   99
  5  ω   -122.00  -1.00   1.00    1.00    --  -41.68 -19.00  30.00  121
  6  ω     77.00 178.00   1.00    6.00    --  106.01  61.00-120.00  101
  7  ω     53.00 178.00   1.00    6.00    --  106.01  15.00-150.00  125
  8  ω     77.00 178.00   1.00    6.00    --  106.01  61.00 -90.00  101
  9  ω    103.00 178.00   1.00    6.00    --  106.01  77.00  60.00   75
 10  ω     97.00 178.00   1.00    6.00    --  106.01 125.00  90.00   81
 11  ω     77.00 178.00   1.00    6.00    --  106.01  61.00 -60.00  101
 12  ω     80.00 178.00   1.00    6.00    --  106.01  45.00 -30.00   98
 13  ω     77.00 178.00   1.00    6.00    --  106.01  61.00 -30.00  101
 14  ω     33.00 132.00   1.00    6.00    --  106.01 -45.00 -90.00   99
 15  ω     23.00 107.00   1.00    6.00    --  106.01 -94.00  90.00   84
 16  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 150.00   99
 17  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 150.00  101
 18  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  60.00  101
 19  ω     14.00 115.00   1.00    1.00    --   41.68  57.00  60.00  101
 20  ω      6.00  83.00   1.00    1.00    --   41.68 -99.00  30.00   77
 21  ω     33.00 112.00   1.00    6.00    --  106.01-125.00 -90.00   79
 22  ω     30.00 139.00   1.00    6.00    --  106.01 -77.00 150.00  109
 23  ω     77.00 178.00   1.00    6.00    --  106.01  61.00  30.00  101
 24  ω     77.00 178.00   1.00    6.00    --  106.01  61.00   0.00  101
 25  ω     77.00 178.00   1.00    6.00    --  106.01  61.00-150.00  101
 26  ω     33.00 112.00   1.00    6.00    --  106.01-125.00  60.00   79
 27  ω     77.00 178.00   1.00    6.00    --  106.01  61.00  60.00  101
 28  ω     77.00 178.00   1.00    6.00    --  106.01  61.00 120.00  101
 29  ω     77.00 178.00   1.00    6.00    --  106.01  61.00-180.00  101
 30  ω     77.00 178.00   1.00    6.00    --  106.01  61.00  90.00  101
 31  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-150.00  101
 32  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00  90.00  101
 33  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00-120.00  101
 34  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00   0.00  101
 35  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00 -90.00   81
 36  ω     79.00 178.00   1.00    6.00    --  106.01  49.00-172.00   99
 37  ω     80.00 178.00   1.00    6.00    --  106.01  45.00   0.00   98
 38  ω     77.00 178.00   1.00    6.00    --  106.01  61.00 150.00  101
 39  ω     33.00 112.00   1.00    6.00    --  106.01-125.00   0.00   79
 40  ω     80.00 178.00   1.00    6.00    --  106.01  45.00-120.00   98
 41  ω     80.00 178.00   1.00    6.00    --  106.01  45.00 -60.00   98
 42  ω     80.00 178.00   1.00    6.00    --  106.01  45.00  30.00   98
 43  ω     80.00 178.00   1.00    6.00    --  106.01  45.00  90.00   98
 44  ω     80.00 178.00   1.00    6.00    --  106.01  45.00  60.00   98
 45  ω     80.00 178.00   1.00    6.00    --  106.01  45.00 -90.00   98
 46  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 -60.00  101
 47  ω     14.00 115.00   1.00    1.00    --   41.68  57.00-180.00  101
 48  ω     14.00 115.00   1.00    1.00    --   41.68  57.00  30.00  101
 49  ω     14.00 115.00   1.00    1.00    --   41.68  57.00 -90.00  101
 50  ω      1.00 122.00   1.00    1.00    --   41.68  19.00 -90.00  121
 51  ω     80.00 178.00   1.00    6.00    --  106.01  45.00-150.00   98
 52  ω     33.00 112.00   1.00    6.00    --  106.01-125.00-120.00   79
 53  ω     80.00 178.00   1.00    6.00    --  106.01  45.00 120.00   98
 54  ω     78.00 178.00   1.00    6.00    --  106.01  30.00-180.00  100
 55  ω     80.00 178.00   1.00    6.00    --  106.01  45.00-180.00   98
 56  ω     34.00 135.00   1.00    6.00    --  106.01 -61.00   0.00  101
 57  ω     78.00 178.00   1.00    6.00    --  106.01  30.00-120.00  100
 58  ω     78.00 178.00   1.00    6.00    --  106.01  30.00 -60.00  100
 59  ω     78.00 178.00   1.00    6.00    --  106.01  30.00   0.00  100
 60  ω     80.00 178.00   1.00    6.00    --  106.01  45.00 150.00   98
 61  ω     17.00 116.00   1.00    1.00    --   41.68  38.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0443535000
_diffrn_orient_matrix_UB_12      -0.0232601000
_diffrn_orient_matrix_UB_13      -0.0837447000
_diffrn_orient_matrix_UB_21      0.0736406000
_diffrn_orient_matrix_UB_22      0.0515762000
_diffrn_orient_matrix_UB_23      -0.0444626000
_diffrn_orient_matrix_UB_31      0.0656047000
_diffrn_orient_matrix_UB_32      -0.0736155000
_diffrn_orient_matrix_UB_33      -0.0047130000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6387
_reflns_number_total             7764
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.032
_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)+(0.0674P)²+0.6886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1253
_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:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_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 0.23716(2) 0.63093(2) 0.77411(2) 0.05438(10) Uani 1 1 d . . . . .
O1 O 0.37375(10) 0.64845(10) 0.79624(9) 0.0663(4) Uani 1 1 d . . . . .
O2 O 0.26284(10) 0.61239(9) 0.65676(8) 0.0605(3) Uani 1 1 d . . . . .
N1 N 0.08542(10) 0.70125(8) 0.86109(9) 0.0488(3) Uani 1 1 d . . . . .
N2 N 0.09860(10) 0.57449(8) 0.88953(9) 0.0488(3) Uani 1 1 d . . . . .
C1 C 0.13507(11) 0.63462(9) 0.84482(9) 0.0434(3) Uani 1 1 d . . . . .
C2 C 0.00788(14) 0.68746(11) 0.91821(13) 0.0604(4) Uani 1 1 d . . . . .
H2A H -0.052528 0.694053 0.890789 0.072 Uiso 1 1 calc R U . . .
H2B H 0.011619 0.723774 0.964965 0.072 Uiso 1 1 calc R U . . .
C3 C 0.02347(15) 0.60113(11) 0.94440(13) 0.0597(4) Uani 1 1 d . . . . .
H3A H 0.043098 0.597921 1.001754 0.072 Uiso 1 1 calc R U . . .
H3B H -0.032913 0.569180 0.936317 0.072 Uiso 1 1 calc R U . . .
C4 C 0.10523(12) 0.77904(9) 0.82664(10) 0.0480(3) Uani 1 1 d . . . . .
C5 C 0.06283(15) 0.80107(11) 0.75200(11) 0.0570(4) Uani 1 1 d . . . . .
C6 C 0.08326(18) 0.87731(13) 0.72119(13) 0.0677(5) Uani 1 1 d . . . . .
H6 H 0.056256 0.893697 0.671487 0.081 Uiso 1 1 calc R U . . .
C7 C 0.14287(18) 0.92898(12) 0.76312(14) 0.0703(5) Uani 1 1 d . . . . .
H7 H 0.155138 0.979825 0.741698 0.084 Uiso 1 1 calc R U . . .
C8 C 0.18390(16) 0.90595(12) 0.83576(14) 0.0650(5) Uani 1 1 d . . . . .
H8 H 0.224164 0.941321 0.863168 0.078 Uiso 1 1 calc R U . . .
C9 C 0.16647(13) 0.83019(11) 0.86964(12) 0.0543(4) Uani 1 1 d . . . . .
C10 C -0.00116(18) 0.74482(14) 0.70371(13) 0.0718(5) Uani 1 1 d . . . . .
H10 H -0.010500 0.696274 0.737007 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0439(2) 0.7192(2) 0.62293(18) 0.1034(10) Uani 1 1 d . . . . .
H11A H 0.005242 0.679295 0.596326 0.155 Uiso 1 1 calc R U . . .
H11B H 0.104932 0.696949 0.634168 0.155 Uiso 1 1 calc R U . . .
H11C H 0.049796 0.765202 0.587525 0.155 Uiso 1 1 calc R U . . .
C12 C -0.0971(2) 0.7824(2) 0.6872(2) 0.1007(9) Uani 1 1 d . . . . .
H12A H -0.090072 0.829237 0.653078 0.151 Uiso 1 1 calc R U . . .
H12B H -0.124846 0.797630 0.738445 0.151 Uiso 1 1 calc R U . . .
H12C H -0.136839 0.743988 0.659503 0.151 Uiso 1 1 calc R U . . .
C13 C 0.21557(16) 0.80432(13) 0.94901(14) 0.0672(5) Uani 1 1 d . . . . .
H13 H 0.193886 0.749523 0.960796 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1896(3) 0.8546(3) 1.02110(18) 0.154(2) Uani 1 1 d . . . . .
H14A H 0.218449 0.832897 1.070076 0.231 Uiso 1 1 calc R U . . .
H14B H 0.122659 0.854510 1.026893 0.231 Uiso 1 1 calc R U . . .
H14C H 0.211083 0.908806 1.012858 0.231 Uiso 1 1 calc R U . . .
C15 C 0.3187(2) 0.7996(3) 0.9407(2) 0.1289(16) Uani 1 1 d . . . . .
H15A H 0.344542 0.853045 0.940367 0.193 Uiso 1 1 calc R U . . .
H15B H 0.333579 0.772896 0.890025 0.193 Uiso 1 1 calc R U . . .
H15C H 0.344871 0.769873 0.986180 0.193 Uiso 1 1 calc R U . . .
C16 C 0.13491(13) 0.49372(10) 0.89218(11) 0.0523(4) Uani 1 1 d . . . . .
C17 C 0.21137(15) 0.47532(12) 0.94295(14) 0.0633(5) Uani 1 1 d . . . . .
C18 C 0.2413(2) 0.39544(15) 0.94493(19) 0.0864(7) Uani 1 1 d . . . . .
H18 H 0.291940 0.381471 0.978677 0.104 Uiso 1 1 calc R U . . .
C19 C 0.1983(2) 0.33711(15) 0.8988(2) 0.1003(9) Uani 1 1 d . . . . .
H19 H 0.220055 0.284294 0.901057 0.120 Uiso 1 1 calc R U . . .
C20 C 0.1236(2) 0.35634(15) 0.8494(2) 0.0942(9) Uani 1 1 d . . . . .
H20 H 0.094768 0.316155 0.818219 0.113 Uiso 1 1 calc R U . . .
C21 C 0.08963(16) 0.43468(13) 0.84465(15) 0.0684(5) Uani 1 1 d . . . . .
C22 C 0.26213(18) 0.53772(15) 0.99532(17) 0.0790(6) Uani 1 1 d . . . . .
H22 H 0.234084 0.590447 0.983425 0.095 Uiso 1 1 calc R U . . .
C23 C 0.3660(2) 0.5427(2) 0.9767(2) 0.1097(10) Uani 1 1 d . . . . .
H23A H 0.396696 0.494515 0.995609 0.165 Uiso 1 1 calc R U . . .
H23B H 0.392764 0.588534 1.004379 0.165 Uiso 1 1 calc R U . . .
H23C H 0.374180 0.548190 0.918369 0.165 Uiso 1 1 calc R U . . .
C24 C 0.2502(3) 0.5205(3) 1.0871(2) 0.1412(17) Uani 1 1 d . . . . .
H24A H 0.186837 0.503909 1.097000 0.212 Uiso 1 1 calc R U . . .
H24B H 0.263782 0.568477 1.118145 0.212 Uiso 1 1 calc R U . . .
H24C H 0.292633 0.478451 1.103749 0.212 Uiso 1 1 calc R U . . .
C25 C 0.00846(19) 0.45517(17) 0.78776(17) 0.0848(7) Uani 1 1 d . . . . .
H25 H -0.021110 0.503887 0.809593 0.102 Uiso 1 1 calc R U . . .
C26 C -0.0671(3) 0.3895(3) 0.7846(3) 0.1242(13) Uani 1 1 d . . . . .
H26A H -0.046754 0.346305 0.749718 0.186 Uiso 1 1 calc R U . . .
H26B H -0.124519 0.411710 0.762996 0.186 Uiso 1 1 calc R U . . .
H26C H -0.077311 0.369187 0.839172 0.186 Uiso 1 1 calc R U . . .
C27 C 0.0430(3) 0.4754(3) 0.7021(2) 0.1303(14) Uani 1 1 d . . . . .
H27A H 0.089160 0.517469 0.705818 0.195 Uiso 1 1 calc R U . . .
H27B H -0.008882 0.493291 0.668468 0.195 Uiso 1 1 calc R U . . .
H27C H 0.070504 0.428395 0.677901 0.195 Uiso 1 1 calc R U . . .
C28 C 0.53550(14) 0.66134(12) 0.77916(12) 0.0587(4) Uani 1 1 d . . . . .
C29 C 0.61729(17) 0.63923(18) 0.73968(16) 0.0818(7) Uani 1 1 d . . . . .
H29 H 0.613885 0.610565 0.690492 0.098 Uiso 1 1 calc R U . . .
C30 C 0.7040(2) 0.6596(3) 0.7731(2) 0.1088(11) Uani 1 1 d . . . . .
H30 H 0.758525 0.643966 0.746520 0.131 Uiso 1 1 calc R U . . .
C31 C 0.7099(2) 0.7026(2) 0.8449(2) 0.1055(10) Uani 1 1 d . . . . .
H31 H 0.768198 0.718209 0.865679 0.127 Uiso 1 1 calc R U . . .
C32 C 0.63078(19) 0.72237(19) 0.88563(17) 0.0873(7) Uani 1 1 d . . . . .
H32 H 0.635148 0.750124 0.935316 0.105 Uiso 1 1 calc R U . . .
C33 C 0.54396(16) 0.70168(14) 0.85400(14) 0.0697(5) Uani 1 1 d . . . . .
H33 H 0.490249 0.714845 0.883061 0.084 Uiso 1 1 calc R U . . .
C34 C 0.43931(13) 0.64501(11) 0.74493(12) 0.0534(4) Uani 1 1 d . . . . .
C35 C 0.42729(14) 0.62904(11) 0.66056(12) 0.0561(4) Uani 1 1 d . . . . .
H35 H 0.480718 0.628678 0.628219 0.067 Uiso 1 1 calc R U . . .
C36 C 0.34140(14) 0.61368(10) 0.62147(11) 0.0526(4) Uani 1 1 d . . . . .
C37 C 0.33788(15) 0.59737(11) 0.53013(12) 0.0589(4) Uani 1 1 d . . . . .
C38 C 0.4166(2) 0.58639(17) 0.48262(15) 0.0810(7) Uani 1 1 d . . . . .
H38 H 0.475825 0.589143 0.507152 0.097 Uiso 1 1 calc R U . . .
C39 C 0.4083(3) 0.57125(19) 0.39842(16) 0.0964(9) Uani 1 1 d . . . . .
H39 H 0.462010 0.565155 0.367007 0.116 Uiso 1 1 calc R U . . .
C40 C 0.3227(3) 0.5654(2) 0.36217(15) 0.0990(9) Uani 1 1 d . . . . .
H40 H 0.317188 0.554451 0.306109 0.119 Uiso 1 1 calc R U . . .
C41 C 0.2443(3) 0.5756(3) 0.40848(18) 0.1232(14) Uani 1 1 d . . . . .
H41 H 0.185347 0.572238 0.383437 0.148 Uiso 1 1 calc R U . . .
C42 C 0.2512(2) 0.5908(2) 0.49187(16) 0.0964(9) Uani 1 1 d . . . . .
H42 H 0.196940 0.596690 0.522564 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9953(15) . ?
Cu1 O2 1.9682(13) . ?
Cu1 C1 1.8651(16) . ?
O1 C34 1.261(2) . ?
O2 C36 1.264(2) . ?
N1 C1 1.340(2) . ?
N1 C2 1.469(2) . ?
N1 C4 1.436(2) . ?
N2 C1 1.342(2) . ?
N2 C3 1.469(2) . ?
N2 C16 1.437(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.510(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.395(3) . ?
C4 C9 1.398(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.516(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(3) . ?
C9 C13 1.520(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.527(3) . ?
C10 C12 1.523(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.487(4) . ?
C13 C15 1.479(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 . ?
C16 C17 1.391(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.392(3) . ?
C17 C22 1.517(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.362(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 C25 1.509(4) . ?
C22 H22 0.9800 . ?
C22 C23 1.516(4) . ?
C22 C24 1.528(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.532(4) . ?
C25 C27 1.518(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.386(3) . ?
C28 C33 1.391(3) . ?
C28 C34 1.497(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.354(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.403(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(3) . ?
C36 C37 1.507(3) . ?
C37 C38 1.380(3) . ?
C37 C42 1.380(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.351(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(4) . ?
C42 H42 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
O2 Cu1 O1 90.24(6) . . ?
C1 Cu1 O1 130.59(6) . . ?
C1 Cu1 O2 139.16(7) . . ?
C34 O1 Cu1 127.12(13) . . ?
C36 O2 Cu1 127.76(13) . . ?
C1 N1 C2 113.49(14) . . ?
C1 N1 C4 123.91(13) . . ?
C4 N1 C2 122.60(14) . . ?
C1 N2 C3 113.20(14) . . ?
C1 N2 C16 124.61(14) . . ?
C16 N2 C3 121.82(14) . . ?
N1 C1 Cu1 124.45(11) . . ?
N1 C1 N2 107.33(14) . . ?
N2 C1 Cu1 128.20(12) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.50(14) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 102.74(13) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 N1 119.24(16) . . ?
C5 C4 C9 122.34(16) . . ?
C9 C4 N1 118.42(15) . . ?
C4 C5 C10 122.57(17) . . ?
C6 C5 C4 117.36(19) . . ?
C6 C5 C10 120.05(19) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.43(19) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 121.96(17) . . ?
C8 C9 C4 117.61(18) . . ?
C8 C9 C13 120.40(19) . . ?
C5 C10 H10 107.8 . . ?
C5 C10 C11 111.0(2) . . ?
C5 C10 C12 111.8(2) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 110.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 106.5 . . ?
C14 C13 C9 113.1(2) . . ?
C14 C13 H13 106.5 . . ?
C15 C13 C9 112.6(2) . . ?
C15 C13 H13 106.5 . . ?
C15 C13 C14 111.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 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 . . ?
C17 C16 N2 120.08(16) . . ?
C17 C16 C21 121.65(18) . . ?
C21 C16 N2 118.25(18) . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 C22 123.09(18) . . ?
C18 C17 C22 119.6(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.9(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C25 121.6(2) . . ?
C20 C21 C16 117.8(2) . . ?
C20 C21 C25 120.6(2) . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C24 111.1(2) . . ?
C23 C22 C17 112.6(2) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C24 109.0(3) . . ?
C24 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.1 . . ?
C21 C25 C26 113.1(3) . . ?
C21 C25 C27 110.8(3) . . ?
C26 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C27 C25 C26 111.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.8(2) . . ?
C29 C28 C34 123.4(2) . . ?
C33 C28 C34 118.70(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(2) . . ?
C32 C33 H33 119.6 . . ?
O1 C34 C28 115.41(17) . . ?
O1 C34 C35 124.82(18) . . ?
C35 C34 C28 119.76(17) . . ?
C34 C35 H35 117.5 . . ?
C36 C35 C34 125.03(17) . . ?
C36 C35 H35 117.5 . . ?
O2 C36 C35 125.01(17) . . ?
O2 C36 C37 115.09(18) . . ?
C35 C36 C37 119.89(17) . . ?
C38 C37 C36 123.8(2) . . ?
C42 C37 C36 118.4(2) . . ?
C42 C37 C38 117.8(2) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.5(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 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 C34 C28 179.70(13) . . . . ?
Cu1 O1 C34 C35 1.1(3) . . . . ?
Cu1 O2 C36 C35 0.0(3) . . . . ?
Cu1 O2 C36 C37 -179.73(12) . . . . ?
O1 Cu1 C1 N1 89.27(16) . . . . ?
O1 Cu1 C1 N2 -89.20(17) . . . . ?
O1 C34 C35 C36 -0.9(3) . . . . ?
O2 Cu1 C1 N1 -89.63(16) . . . . ?
O2 Cu1 C1 N2 91.90(17) . . . . ?
O2 C36 C37 C38 -171.8(2) . . . . ?
O2 C36 C37 C42 6.4(3) . . . . ?
N1 C2 C3 N2 -8.1(2) . . . . ?
N1 C4 C5 C6 179.40(17) . . . . ?
N1 C4 C5 C10 -2.2(3) . . . . ?
N1 C4 C9 C8 -179.17(16) . . . . ?
N1 C4 C9 C13 2.9(3) . . . . ?
N2 C16 C17 C18 177.9(2) . . . . ?
N2 C16 C17 C22 -2.0(3) . . . . ?
N2 C16 C21 C20 -178.2(2) . . . . ?
N2 C16 C21 C25 3.7(3) . . . . ?
C1 N1 C2 C3 6.6(2) . . . . ?
C1 N1 C4 C5 89.7(2) . . . . ?
C1 N1 C4 C9 -90.5(2) . . . . ?
C1 N2 C3 C2 8.0(2) . . . . ?
C1 N2 C16 C17 81.4(2) . . . . ?
C1 N2 C16 C21 -100.5(2) . . . . ?
C2 N1 C1 Cu1 179.36(13) . . . . ?
C2 N1 C1 N2 -1.9(2) . . . . ?
C2 N1 C4 C5 -90.4(2) . . . . ?
C2 N1 C4 C9 89.4(2) . . . . ?
C3 N2 C1 Cu1 174.59(14) . . . . ?
C3 N2 C1 N1 -4.1(2) . . . . ?
C3 N2 C16 C17 -91.1(2) . . . . ?
C3 N2 C16 C21 87.0(2) . . . . ?
C4 N1 C1 Cu1 -0.7(2) . . . . ?
C4 N1 C1 N2 178.03(15) . . . . ?
C4 N1 C2 C3 -173.29(17) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C4 C5 C10 C11 -112.2(2) . . . . ?
C4 C5 C10 C12 124.0(2) . . . . ?
C4 C9 C13 C14 -118.0(3) . . . . ?
C4 C9 C13 C15 115.2(3) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
C5 C4 C9 C13 -177.33(18) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C5 C10 C11 66.1(3) . . . . ?
C6 C5 C10 C12 -57.6(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C4 -0.3(3) . . . . ?
C7 C8 C9 C13 177.7(2) . . . . ?
C8 C9 C13 C14 64.1(4) . . . . ?
C8 C9 C13 C15 -62.7(3) . . . . ?
C9 C4 C5 C6 -0.4(3) . . . . ?
C9 C4 C5 C10 177.96(19) . . . . ?
C10 C5 C6 C7 -178.6(2) . . . . ?
C16 N2 C1 Cu1 1.6(3) . . . . ?
C16 N2 C1 N1 -177.12(16) . . . . ?
C16 N2 C3 C2 -178.78(17) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C16 C17 C22 C23 -122.8(3) . . . . ?
C16 C17 C22 C24 114.6(3) . . . . ?
C16 C21 C25 C26 -143.5(3) . . . . ?
C16 C21 C25 C27 90.8(3) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C17 C16 C21 C25 -178.2(2) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C17 C22 C23 57.4(3) . . . . ?
C18 C17 C22 C24 -65.2(4) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C16 0.2(4) . . . . ?
C19 C20 C21 C25 178.3(3) . . . . ?
C20 C21 C25 C26 38.5(4) . . . . ?
C20 C21 C25 C27 -87.2(4) . . . . ?
C21 C16 C17 C18 -0.2(3) . . . . ?
C21 C16 C17 C22 -180.0(2) . . . . ?
C22 C17 C18 C19 -179.7(3) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C28 C34 C35 C36 -179.42(17) . . . . ?
C29 C28 C33 C32 3.1(3) . . . . ?
C29 C28 C34 O1 161.6(2) . . . . ?
C29 C28 C34 C35 -19.7(3) . . . . ?
C29 C30 C31 C32 2.9(6) . . . . ?
C30 C31 C32 C33 -2.0(5) . . . . ?
C31 C32 C33 C28 -1.1(4) . . . . ?
C33 C28 C29 C30 -2.2(4) . . . . ?
C33 C28 C34 O1 -19.2(3) . . . . ?
C33 C28 C34 C35 159.45(19) . . . . ?
C34 C28 C29 C30 177.0(3) . . . . ?
C34 C28 C33 C32 -176.1(2) . . . . ?
C34 C35 C36 O2 0.3(3) . . . . ?
C34 C35 C36 C37 179.98(17) . . . . ?
C35 C36 C37 C38 8.5(3) . . . . ?
C35 C36 C37 C42 -173.3(2) . . . . ?
C36 C37 C38 C39 179.8(2) . . . . ?
C36 C37 C42 C41 -179.7(3) . . . . ?
C37 C38 C39 C40 -1.4(5) . . . . ?
C38 C37 C42 C41 -1.4(5) . . . . ?
C38 C39 C40 C41 1.0(5) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C40 C41 C42 C37 1.1(6) . . . . ?
C42 C37 C38 C39 1.6(4) . . . . ?

_olex2_date_sample_data_collection 2022-08-01
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.620
