# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ms_rh_cu2_rt_autored
_database_code_depnum_ccdc_archive 'CCDC 2284226'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 Cu2 N6 O5, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H42 Cl2 Cu2 N6 O15'
_chemical_formula_weight         1020.75
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4947(2)
_cell_length_b                   15.7979(3)
_cell_length_c                   14.4936(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.650(2)
_cell_angle_gamma                90
_cell_volume                     2169.58(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10764
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      22.6430
_cell_measurement_theta_min      1.9120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.241
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.909
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -70.01 161.99   1.00    2.00  13.01 -15.82 -31.50    --   232
  2  ω   -115.72  16.28   1.00    2.00    --  -15.82 -59.25  71.08  132
  3  ω   -115.72  16.28   1.00    2.00    --  -15.82 -59.25 173.08  132
  4  ω    -60.47  -0.47   1.00    2.00    --   -7.91  94.56 -34.84   60
  5  φ   -154.56  37.44   1.00    2.00  75.04 -15.82  31.50    --   192
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0222051000
_diffrn_orient_matrix_UB_12      -0.0290485000
_diffrn_orient_matrix_UB_13      0.0334627000
_diffrn_orient_matrix_UB_21      -0.0441214000
_diffrn_orient_matrix_UB_22      -0.0204406000
_diffrn_orient_matrix_UB_23      -0.0344592000
_diffrn_orient_matrix_UB_31      0.0563066000
_diffrn_orient_matrix_UB_32      -0.0274542000
_diffrn_orient_matrix_UB_33      -0.0097414000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6869
_reflns_number_total             7648
_reflns_odcompleteness_completeness 90.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.20
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.449
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 2934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_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     575
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.8654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2S(H2SA,H2SB), O1S(H1SA,H1SB)
2.b Rotating group:
 O13(H13C,H13D)
2.c Ternary CH refined with riding coordinates:
 C12(H12), C31(H31)
2.d Secondary CH2 refined with riding coordinates:
 N31(H31A,H31B), N11(H11A,H11B), C13(H13A,H13B), C32(H32A,H32B)
2.e Aromatic/amide H refined with riding coordinates:
 C39(H39), C34(H34), C48(H48), C20(H20), C29(H29), C38(H38), C15(H15),
 C17(H17), C35(H35), C42(H42), C19(H19), C23(H23), C40(H40), C47(H47), C37(H37),
  C26(H26), C16(H16), C28(H28), C27(H27), C18(H18), C41(H41), C21(H21),
 C22(H22), C46(H46), C36(H36), C45(H45)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu01 Cu 0.56961(7) 0.47317(4) 0.49742(4) 0.03725(18) Uani 1 1 d . . . . .
Cu1 Cu 0.74657(7) 0.52426(4) 0.83619(4) 0.03830(18) Uani 1 1 d . . . . .
Cl11 Cl 0.95827(19) 0.82702(11) 0.92341(11) 0.0563(4) Uani 1 1 d . . . . .
Cl12 Cl 0.11514(19) 0.24004(12) 0.60232(14) 0.0643(5) Uani 1 1 d . . . . .
O11 O 0.6678(4) 0.4943(2) 0.7147(3) 0.0409(9) Uani 1 1 d . . . . .
O31 O 0.3839(4) 0.4927(3) 0.5410(3) 0.0458(10) Uani 1 1 d . . . . .
O12 O 0.6530(5) 0.3891(3) 0.6129(3) 0.0445(10) Uani 1 1 d . . . . .
N33 N 0.7520(5) 0.4529(3) 0.4412(3) 0.0426(12) Uani 1 1 d . . . . .
N22 N 0.8143(6) 0.5653(3) 0.9605(3) 0.0444(12) Uani 1 1 d . . . . .
N32 N 0.5062(5) 0.3869(3) 0.4018(3) 0.0385(11) Uani 1 1 d . . . . .
N21 N 0.5699(5) 0.5809(3) 0.8719(3) 0.0427(12) Uani 1 1 d . . . . .
O32 O 0.2465(6) 0.5898(4) 0.5984(4) 0.0747(15) Uani 1 1 d . . . . .
N31 N 0.6077(5) 0.5915(3) 0.5458(3) 0.0429(12) Uani 1 1 d . . . . .
H31A H 0.651759 0.589318 0.601856 0.051 Uiso 1 1 calc R . . . .
H31B H 0.662204 0.619383 0.508431 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7005(6) 0.4204(4) 0.6855(4) 0.0379(13) Uani 1 1 d . . . . .
N11 N 0.8806(5) 0.4306(3) 0.8132(3) 0.0370(10) Uani 1 1 d . . . . .
H11A H 0.956327 0.450751 0.787433 0.044 Uiso 1 1 calc R . . . .
H11B H 0.908524 0.405408 0.866165 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7249(7) 0.3023(4) 0.8026(5) 0.0481(15) Uani 1 1 d . . . . .
H13A H 0.683611 0.261889 0.758295 0.058 Uiso 1 1 calc R . . . .
H13B H 0.792244 0.271867 0.843366 0.058 Uiso 1 1 calc R . . . .
C43 C 0.6026(7) 0.3691(4) 0.3417(4) 0.0436(14) Uani 1 1 d . . . . .
O31A O 0.9718(7) 0.8433(5) 1.0192(4) 0.091(2) Uani 1 1 d . . . . .
O13 O 0.8703(7) 0.6329(3) 0.7778(4) 0.0828(18) Uani 1 1 d . . . . .
H13C H 0.878605 0.686693 0.817087 0.124 Uiso 1 1 d GR . . . .
H13D H 0.980092 0.626553 0.771846 0.124 Uiso 1 1 d GR . . . .
O2S O 0.1052(8) 0.4664(4) 0.6938(5) 0.103(2) Uani 1 1 d . . . . .
H2SA H 0.125134 0.510875 0.664277 0.155 Uiso 1 1 d G . . . .
H2SB H 0.136392 0.426078 0.662112 0.155 Uiso 1 1 d G . . . .
C39 C 0.3763(7) 0.3564(4) 0.3881(5) 0.0538(17) Uani 1 1 d . . . . .
H39 H 0.309873 0.368081 0.430818 0.065 Uiso 1 1 calc R . . . .
C30 C 0.3590(7) 0.5670(4) 0.5654(4) 0.0482(15) Uani 1 1 d . . . . .
O41A O 0.8427(8) 0.7684(5) 0.9079(5) 0.117(3) Uani 1 1 d . . . . .
C34 C 0.5196(8) 0.6111(5) 0.3215(5) 0.0573(18) Uani 1 1 d . . . . .
H34 H 0.610645 0.629926 0.337878 0.069 Uiso 1 1 calc R . . . .
C44 C 0.7446(6) 0.4029(4) 0.3668(4) 0.0452(14) Uani 1 1 d . . . . .
C33 C 0.4096(7) 0.6340(4) 0.3757(4) 0.0476(15) Uani 1 1 d . . . . .
C12 C 0.8049(6) 0.3692(4) 0.7499(4) 0.0384(13) Uani 1 1 d . . . . .
H12 H 0.873358 0.340887 0.712553 0.046 Uiso 1 1 calc R . . . .
C48 C 0.8785(6) 0.4828(5) 0.4747(5) 0.0566(16) Uani 1 1 d . . . . .
H48 H 0.882584 0.516635 0.527286 0.068 Uiso 1 1 calc R . . . .
C14 C 0.6098(7) 0.3359(4) 0.8592(4) 0.0444(14) Uani 1 1 d . . . . .
C24 C 0.5800(7) 0.6170(4) 0.9559(4) 0.0464(15) Uani 1 1 d . . . . .
O31B O -0.0196(9) 0.2677(7) 0.5717(7) 0.165(4) Uani 1 1 d . . . . .
C20 C 0.4450(7) 0.5803(4) 0.8231(5) 0.0537(16) Uani 1 1 d . . . . .
H20 H 0.437580 0.552830 0.766237 0.064 Uiso 1 1 calc R . . . .
C29 C 0.9489(8) 0.5592(5) 0.9968(5) 0.0620(19) Uani 1 1 d . . . . .
H29 H 1.014907 0.529105 0.965201 0.074 Uiso 1 1 calc R . . . .
C25 C 0.7203(8) 0.6116(4) 1.0047(4) 0.0475(16) Uani 1 1 d . . . . .
C38 C 0.2755(8) 0.6032(5) 0.3475(5) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.199444 0.616038 0.382458 0.076 Uiso 1 1 calc R . . . .
C15 C 0.6380(8) 0.3639(4) 0.9500(5) 0.0534(16) Uani 1 1 d . . . . .
H15 H 0.729722 0.362129 0.976605 0.064 Uiso 1 1 calc R . . . .
O11A O 1.0733(9) 0.7917(9) 0.8889(5) 0.176(5) Uani 1 1 d . . . . .
C32 C 0.4318(8) 0.6861(4) 0.4614(5) 0.0551(17) Uani 1 1 d . . . . .
H32A H 0.346216 0.717741 0.470269 0.066 Uiso 1 1 calc R . . . .
H32B H 0.506420 0.726670 0.452474 0.066 Uiso 1 1 calc R . . . .
C17 C 0.3960(10) 0.3977(6) 0.9635(7) 0.074(2) Uani 1 1 d . . . . .
H17 H 0.324712 0.417410 0.999047 0.089 Uiso 1 1 calc R . . . .
C31 C 0.4709(7) 0.6347(4) 0.5501(4) 0.0459(15) Uani 1 1 d . . . . .
H31 H 0.476081 0.673322 0.603047 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4961(10) 0.5613(5) 0.2443(5) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.570931 0.546654 0.209129 0.090 Uiso 1 1 calc R . . . .
C42 C 0.5693(9) 0.3206(5) 0.2634(5) 0.0600(19) Uani 1 1 d . . . . .
H42 H 0.637616 0.308544 0.222108 0.072 Uiso 1 1 calc R . . . .
C19 C 0.4712(8) 0.3420(5) 0.8209(5) 0.0603(18) Uani 1 1 d . . . . .
H19 H 0.449711 0.325731 0.759948 0.072 Uiso 1 1 calc R . . . .
C23 C 0.4658(9) 0.6556(5) 0.9919(6) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.474866 0.680498 1.050100 0.081 Uiso 1 1 calc R . . . .
O1S O 1.0042(9) 0.6747(6) 0.6280(6) 0.136(4) Uani 1 1 d . . . . .
H1SA H 1.006611 0.705454 0.580027 0.203 Uiso 1 1 d G . . . .
H1SB H 1.090342 0.664941 0.643956 0.203 Uiso 1 1 d G . . . .
C40 C 0.3378(9) 0.3075(4) 0.3113(6) 0.070(2) Uani 1 1 d . . . . .
H40 H 0.246509 0.286247 0.302837 0.085 Uiso 1 1 calc R . . . .
O11B O 0.1939(10) 0.2275(9) 0.5297(7) 0.172(4) Uani 1 1 d . . . . .
C47 C 1.0000(7) 0.4648(6) 0.4338(6) 0.074(2) Uani 1 1 d . . . . .
H47 H 1.086305 0.485182 0.458383 0.089 Uiso 1 1 calc R . . . .
C37 C 0.2542(10) 0.5556(6) 0.2716(6) 0.085(3) Uani 1 1 d . . . . .
H37 H 0.163216 0.537489 0.254037 0.102 Uiso 1 1 calc R . . . .
C26 C 0.7621(11) 0.6518(5) 1.0880(5) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.697367 0.684052 1.118335 0.087 Uiso 1 1 calc R . . . .
C16 C 0.5301(10) 0.3941(5) 1.0001(5) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.550188 0.412492 1.060489 0.081 Uiso 1 1 calc R . . . .
C28 C 0.9891(11) 0.5968(6) 1.0798(6) 0.078(3) Uani 1 1 d . . . . .
H28 H 1.080789 0.589657 1.105088 0.093 Uiso 1 1 calc R . . . .
C27 C 0.8975(11) 0.6440(6) 1.1249(6) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.925851 0.670710 1.180174 0.096 Uiso 1 1 calc R . . . .
C18 C 0.3647(9) 0.3726(5) 0.8748(7) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.272160 0.375783 0.849769 0.092 Uiso 1 1 calc R . . . .
O21B O 0.1761(12) 0.2874(6) 0.6751(7) 0.180(5) Uani 1 1 d . . . . .
C41 C 0.4349(10) 0.2907(5) 0.2479(6) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.409799 0.259409 0.195086 0.085 Uiso 1 1 calc R . . . .
C21 C 0.3277(8) 0.6193(5) 0.8545(6) 0.070(2) Uani 1 1 d . . . . .
H21 H 0.243137 0.620254 0.818367 0.084 Uiso 1 1 calc R . . . .
C22 C 0.3378(10) 0.6571(5) 0.9413(6) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.259677 0.682912 0.964820 0.089 Uiso 1 1 calc R . . . .
C46 C 0.9922(9) 0.4159(6) 0.3556(7) 0.084(3) Uani 1 1 d . . . . .
H46 H 1.073604 0.404220 0.325446 0.101 Uiso 1 1 calc R . . . .
C36 C 0.3627(11) 0.5330(6) 0.2190(5) 0.082(3) Uani 1 1 d . . . . .
H36 H 0.346240 0.499022 0.167011 0.098 Uiso 1 1 calc R . . . .
C45 C 0.8645(9) 0.3838(6) 0.3213(6) 0.076(2) Uani 1 1 d . . . . .
H45 H 0.858870 0.350054 0.268669 0.091 Uiso 1 1 calc R . . . .
O41B O 0.1046(14) 0.1574(6) 0.6338(9) 0.185(5) Uani 1 1 d . . . . .
O21A O 0.9116(11) 0.8985(5) 0.8749(6) 0.137(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O31 1.936(4) . ?
Cu01 O12 2.242(4) . ?
Cu01 N33 1.986(5) . ?
Cu01 N32 2.008(5) . ?
Cu01 N31 2.021(5) . ?
Cu1 O11 1.928(4) . ?
Cu1 N22 1.982(5) . ?
Cu1 N21 1.998(5) . ?
Cu1 N11 1.993(4) . ?
Cu1 O13 2.273(5) . ?
Cl11 O31A 1.409(5) . ?
Cl11 O41A 1.442(7) . ?
Cl11 O11A 1.351(7) . ?
Cl11 O21A 1.388(7) . ?
Cl12 O31B 1.397(8) . ?
Cl12 O11B 1.344(8) . ?
Cl12 O21B 1.389(8) . ?
Cl12 O41B 1.389(9) . ?
O11 C11 1.286(7) . ?
O31 C30 1.253(7) . ?
O12 C11 1.223(7) . ?
N33 C44 1.336(8) . ?
N33 C48 1.352(8) . ?
N22 C29 1.354(9) . ?
N22 C25 1.348(8) . ?
N32 C43 1.333(8) . ?
N32 C39 1.328(8) . ?
N21 C24 1.343(8) . ?
N21 C20 1.342(8) . ?
O32 C30 1.251(8) . ?
N31 C31 1.472(8) . ?
C11 C12 1.546(8) . ?
N11 C12 1.488(7) . ?
C13 C12 1.534(8) . ?
C13 C14 1.505(9) . ?
C43 C44 1.474(9) . ?
C43 C42 1.389(9) . ?
C39 C40 1.384(10) . ?
C30 C31 1.533(9) . ?
C34 C33 1.394(10) . ?
C34 C35 1.375(11) . ?
C44 C45 1.384(9) . ?
C33 C38 1.400(10) . ?
C33 C32 1.494(9) . ?
C48 C47 1.360(10) . ?
C14 C15 1.398(9) . ?
C14 C19 1.398(9) . ?
C24 C25 1.470(10) . ?
C24 C23 1.375(10) . ?
C20 C21 1.375(10) . ?
C29 C28 1.374(11) . ?
C25 C26 1.398(10) . ?
C38 C37 1.338(12) . ?
C15 C16 1.379(10) . ?
C32 C31 1.546(9) . ?
C17 C16 1.349(12) . ?
C17 C18 1.360(12) . ?
C35 C36 1.371(12) . ?
C42 C41 1.365(11) . ?
C19 C18 1.403(11) . ?
C23 C22 1.379(12) . ?
C40 C41 1.369(12) . ?
C47 C46 1.371(12) . ?
C37 C36 1.367(13) . ?
C26 C27 1.367(12) . ?
C28 C27 1.346(13) . ?
C21 C22 1.391(12) . ?
C46 C45 1.377(13) . ?

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
O31 Cu01 O12 97.86(17) . . ?
O31 Cu01 N33 174.83(19) . . ?
O31 Cu01 N32 95.40(19) . . ?
O31 Cu01 N31 83.43(19) . . ?
N33 Cu01 O12 86.26(18) . . ?
N33 Cu01 N32 80.7(2) . . ?
N33 Cu01 N31 98.6(2) . . ?
N32 Cu01 O12 100.91(17) . . ?
N32 Cu01 N31 155.00(19) . . ?
N31 Cu01 O12 103.99(17) . . ?
O11 Cu1 N22 174.08(18) . . ?
O11 Cu1 N21 93.62(19) . . ?
O11 Cu1 N11 83.09(17) . . ?
O11 Cu1 O13 91.43(19) . . ?
N22 Cu1 N21 81.2(2) . . ?
N22 Cu1 N11 102.8(2) . . ?
N22 Cu1 O13 86.9(2) . . ?
N21 Cu1 O13 102.8(2) . . ?
N11 Cu1 N21 158.6(2) . . ?
N11 Cu1 O13 98.5(2) . . ?
O31A Cl11 O41A 107.0(4) . . ?
O11A Cl11 O31A 114.5(5) . . ?
O11A Cl11 O41A 107.6(7) . . ?
O11A Cl11 O21A 112.8(6) . . ?
O21A Cl11 O31A 110.9(5) . . ?
O21A Cl11 O41A 103.2(6) . . ?
O11B Cl12 O31B 109.9(7) . . ?
O11B Cl12 O21B 116.7(8) . . ?
O11B Cl12 O41B 100.1(8) . . ?
O21B Cl12 O31B 113.7(6) . . ?
O41B Cl12 O31B 108.3(8) . . ?
O41B Cl12 O21B 107.0(7) . . ?
C11 O11 Cu1 115.8(3) . . ?
C30 O31 Cu01 115.7(4) . . ?
C11 O12 Cu01 119.7(4) . . ?
C44 N33 Cu01 115.1(4) . . ?
C44 N33 C48 119.8(5) . . ?
C48 N33 Cu01 125.1(4) . . ?
C29 N22 Cu1 125.0(5) . . ?
C25 N22 Cu1 115.1(4) . . ?
C25 N22 C29 119.4(6) . . ?
C43 N32 Cu01 114.0(4) . . ?
C39 N32 Cu01 125.8(4) . . ?
C39 N32 C43 119.6(5) . . ?
C24 N21 Cu1 114.3(4) . . ?
C20 N21 Cu1 126.1(4) . . ?
C20 N21 C24 119.4(6) . . ?
C31 N31 Cu01 107.7(4) . . ?
O11 C11 C12 115.8(5) . . ?
O12 C11 O11 124.5(5) . . ?
O12 C11 C12 119.7(5) . . ?
C12 N11 Cu1 107.4(3) . . ?
C14 C13 C12 115.3(5) . . ?
N32 C43 C44 114.7(5) . . ?
N32 C43 C42 121.4(6) . . ?
C42 C43 C44 123.9(6) . . ?
N32 C39 C40 121.2(7) . . ?
O31 C30 C31 117.9(5) . . ?
O32 C30 O31 123.9(6) . . ?
O32 C30 C31 118.2(6) . . ?
C35 C34 C33 121.2(7) . . ?
N33 C44 C43 114.4(5) . . ?
N33 C44 C45 120.7(7) . . ?
C45 C44 C43 124.8(7) . . ?
C34 C33 C38 116.5(7) . . ?
C34 C33 C32 122.7(6) . . ?
C38 C33 C32 120.8(7) . . ?
N11 C12 C11 107.3(4) . . ?
N11 C12 C13 112.2(5) . . ?
C13 C12 C11 110.0(5) . . ?
N33 C48 C47 122.0(7) . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 C19 118.1(6) . . ?
C19 C14 C13 120.4(6) . . ?
N21 C24 C25 115.0(5) . . ?
N21 C24 C23 121.3(7) . . ?
C23 C24 C25 123.7(6) . . ?
N21 C20 C21 122.0(7) . . ?
N22 C29 C28 120.8(8) . . ?
N22 C25 C24 114.2(5) . . ?
N22 C25 C26 119.8(7) . . ?
C26 C25 C24 126.0(7) . . ?
C37 C38 C33 121.5(8) . . ?
C16 C15 C14 120.1(7) . . ?
C33 C32 C31 114.6(5) . . ?
C16 C17 C18 120.3(8) . . ?
N31 C31 C30 107.7(5) . . ?
N31 C31 C32 112.0(5) . . ?
C30 C31 C32 110.8(5) . . ?
C36 C35 C34 120.3(8) . . ?
C41 C42 C43 119.1(7) . . ?
C14 C19 C18 119.7(7) . . ?
C24 C23 C22 119.7(7) . . ?
C41 C40 C39 119.5(7) . . ?
C48 C47 C46 118.4(7) . . ?
C38 C37 C36 121.7(8) . . ?
C27 C26 C25 120.3(8) . . ?
C17 C16 C15 121.4(8) . . ?
C27 C28 C29 120.9(8) . . ?
C28 C27 C26 118.7(7) . . ?
C17 C18 C19 120.3(8) . . ?
C42 C41 C40 119.1(7) . . ?
C20 C21 C22 118.7(8) . . ?
C23 C22 C21 118.8(7) . . ?
C47 C46 C45 120.4(7) . . ?
C37 C36 C35 118.8(8) . . ?
C46 C45 C44 118.7(8) . . ?

_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 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.733
####################################################################### 
# 
# 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_MS_RH_Cu2_LT
_database_code_depnum_ccdc_archive 'CCDC 2284227'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 Cu2 N6 O5, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H42 Cl2 Cu2 N6 O15'
_chemical_formula_weight         1020.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3868(2)
_cell_length_b                   15.5499(3)
_cell_length_c                   14.4461(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.944(2)
_cell_angle_gamma                90
_cell_volume                     2103.61(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10584
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.4730
_cell_measurement_theta_min      1.9200
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.241
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -89.73  94.27   1.00    4.00   4.82 -11.63 -31.50    --   184
  2  ω   -102.60  13.40   1.00    4.00    --  -11.63 -59.25 -51.92  116
  3  ω    -66.39  -0.39   1.00    4.00    --  -20.27  94.56  73.16   66
  4  ω   -102.60  13.40   1.00    4.00    --  -11.63 -59.25-123.92  116
  5  ω    -63.57   0.43   1.00    4.00    --  -17.45  94.56 -34.84   64
  6  φ   -222.07   1.93   1.00    4.00  79.23 -11.63  31.50    --   224
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0219991000
_diffrn_orient_matrix_UB_12      0.0337439000
_diffrn_orient_matrix_UB_13      0.0288182000
_diffrn_orient_matrix_UB_21      -0.0723767000
_diffrn_orient_matrix_UB_22      -0.0086624000
_diffrn_orient_matrix_UB_23      -0.0143274000
_diffrn_orient_matrix_UB_31      -0.0039325000
_diffrn_orient_matrix_UB_32      -0.0294278000
_diffrn_orient_matrix_UB_33      0.0372463000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6931
_reflns_number_total             7386
_reflns_odcompleteness_completeness 80.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     37.14
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3104 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.4077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2S(H2SA,H2SB), O1S(H1SA,H1SB)
2.b Ternary CH refined with riding coordinates:
 C12(H12), C31(H31)
2.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C32(H32A,H32B)
2.d Aromatic/amide H refined with riding coordinates:
 C48(H48), C29(H29), C39(H39), C34(H34), C20(H20), C26(H26), C38(H38),
 C19(H19), C35(H35), C17(H17), C23(H23), C40(H40), C15(H15), C42(H42), C47(H47),
  C28(H28), C41(H41), C16(H16), C37(H37), C27(H27), C18(H18), C36(H36),
 C22(H22), C21(H21), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu31 Cu 0.57625(5) 0.44583(3) 0.49847(3) 0.01683(12) Uani 1 1 d . . . . .
Cu11 Cu 0.74597(5) 0.49738(3) 0.83730(3) 0.01768(13) Uani 1 1 d . . . . .
Cl11 Cl 0.94998(12) 0.80237(7) 0.91987(7) 0.0227(2) Uani 1 1 d . . . . .
Cl1 Cl 0.10939(12) 0.20921(7) 0.60291(8) 0.0282(3) Uani 1 1 d . . . . .
O31 O 0.3868(3) 0.46503(18) 0.53968(19) 0.0207(7) Uani 1 1 d . . . . .
O11 O 0.6643(3) 0.46552(17) 0.71588(19) 0.0205(7) Uani 1 1 d . . . . .
O12 O 0.6537(3) 0.35882(19) 0.61325(19) 0.0201(7) Uani 1 1 d . . . . .
O32 O 0.2476(4) 0.5630(2) 0.5992(2) 0.0315(8) Uani 1 1 d . . . . .
O41A O 0.8379(4) 0.7395(2) 0.9051(2) 0.0376(9) Uani 1 1 d . . . . .
N32 N 0.5145(4) 0.3604(2) 0.4000(2) 0.0168(8) Uani 1 1 d . . . . .
N21 N 0.5673(4) 0.5539(2) 0.8729(2) 0.0190(8) Uani 1 1 d . . . . .
O31B O -0.0291(4) 0.2404(3) 0.5732(3) 0.0463(10) Uani 1 1 d . . . . .
O31A O 0.9692(4) 0.8202(3) 1.0174(2) 0.0422(10) Uani 1 1 d . . . . .
O11A O 1.0780(4) 0.7683(3) 0.8870(3) 0.0530(11) Uani 1 1 d . . . . .
O2S O 0.1051(4) 0.4401(2) 0.6961(3) 0.0427(9) Uani 1 1 d . . . . .
H2SA H 0.155225 0.478809 0.669489 0.064 Uiso 1 1 d G . . . .
H2SB H 0.132432 0.391519 0.673334 0.064 Uiso 1 1 d G . . . .
N33 N 0.7632(4) 0.4261(2) 0.4460(2) 0.0185(8) Uani 1 1 d . . . . .
N22 N 0.8162(4) 0.5398(2) 0.9616(2) 0.0203(8) Uani 1 1 d . . . . .
N31 N 0.6135(4) 0.5656(3) 0.5487(3) 0.0192(8) Uani 1 1 d . . . . .
H31A H 0.647(5) 0.556(3) 0.602(3) 0.023 Uiso 1 1 d R . . . .
O21B O 0.1706(5) 0.2610(2) 0.6778(3) 0.0572(12) Uani 1 1 d . . . . .
C13 C 0.7241(5) 0.2731(3) 0.8068(3) 0.0219(10) Uani 1 1 d . . . . .
H13A H 0.679633 0.230776 0.762481 0.026 Uiso 1 1 calc R . . . .
H13B H 0.793732 0.241712 0.848944 0.026 Uiso 1 1 calc R . . . .
O21A O 0.9085(4) 0.8783(2) 0.8702(3) 0.0482(10) Uani 1 1 d . . . . .
O11B O 0.1974(4) 0.2112(3) 0.5260(3) 0.0580(12) Uani 1 1 d . . . . .
N11 N 0.8823(4) 0.4024(2) 0.8151(3) 0.0175(8) Uani 1 1 d . . . . .
H11A H 0.955(5) 0.424(3) 0.788(3) 0.021 Uiso 1 1 d R . . . .
O13 O 0.8718(6) 0.6040(2) 0.7787(3) 0.0490(13) Uani 1 1 d . . . . .
H13C H 0.916(8) 0.617(5) 0.737(5) 0.073 Uiso 1 1 d R . . . .
H13D H 0.888(8) 0.642(5) 0.810(5) 0.073 Uiso 1 1 d R . . . .
C43 C 0.6149(5) 0.3436(3) 0.3396(3) 0.0181(9) Uani 1 1 d . . . . .
C11 C 0.6999(5) 0.3905(3) 0.6877(3) 0.0180(10) Uani 1 1 d . . . . .
O41B O 0.1003(4) 0.1229(2) 0.6360(3) 0.0486(10) Uani 1 1 d . . . . .
C48 C 0.8897(4) 0.4541(3) 0.4824(3) 0.0237(10) Uani 1 1 d . . . . .
H48 H 0.892928 0.487416 0.537693 0.028 Uiso 1 1 calc R . . . .
C29 C 0.9520(5) 0.5350(3) 0.9978(3) 0.0267(11) Uani 1 1 d . . . . .
H29 H 1.019633 0.502962 0.965925 0.032 Uiso 1 1 calc R . . . .
C32 C 0.4350(5) 0.6631(3) 0.4656(3) 0.0234(10) Uani 1 1 d . . . . .
H32A H 0.346751 0.695834 0.475076 0.028 Uiso 1 1 calc R . . . .
H32B H 0.512185 0.705139 0.457149 0.028 Uiso 1 1 calc R . . . .
C33 C 0.4118(5) 0.6102(3) 0.3783(3) 0.0208(10) Uani 1 1 d . . . . .
C39 C 0.3828(5) 0.3293(3) 0.3825(3) 0.0226(10) Uani 1 1 d . . . . .
H39 H 0.313238 0.339969 0.425821 0.027 Uiso 1 1 calc R . . . .
C34 C 0.5239(5) 0.5884(3) 0.3245(3) 0.0250(11) Uani 1 1 d . . . . .
H34 H 0.617454 0.608622 0.341816 0.030 Uiso 1 1 calc R . . . .
C24 C 0.5775(5) 0.5909(3) 0.9583(3) 0.0210(10) Uani 1 1 d . . . . .
C30 C 0.3611(5) 0.5409(3) 0.5659(3) 0.0218(10) Uani 1 1 d . . . . .
O1S O 1.0022(5) 0.6504(3) 0.6290(3) 0.0666(15) Uani 1 1 d . . . . .
H1SA H 1.095005 0.648477 0.630140 0.100 Uiso 1 1 d G . . . .
H1SB H 0.976436 0.675672 0.576803 0.100 Uiso 1 1 d G . . . .
C12 C 0.8052(5) 0.3402(3) 0.7522(3) 0.0180(9) Uani 1 1 d . . . . .
H12 H 0.875308 0.310016 0.714388 0.022 Uiso 1 1 calc R . . . .
C20 C 0.4409(5) 0.5538(3) 0.8236(3) 0.0259(11) Uani 1 1 d . . . . .
H20 H 0.434020 0.526431 0.764670 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7599(6) 0.6265(3) 1.0903(3) 0.0297(12) Uani 1 1 d . . . . .
H26 H 0.691279 0.657365 1.122396 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6099(5) 0.3099(3) 0.8633(3) 0.0195(9) Uani 1 1 d . . . . .
C38 C 0.2757(5) 0.5812(3) 0.3502(3) 0.0264(11) Uani 1 1 d . . . . .
H38 H 0.197564 0.595883 0.385566 0.032 Uiso 1 1 calc R . . . .
C44 C 0.7582(5) 0.3775(3) 0.3686(3) 0.0205(10) Uani 1 1 d . . . . .
C19 C 0.6399(5) 0.3385(3) 0.9541(3) 0.0242(10) Uani 1 1 d . . . . .
H19 H 0.734856 0.335726 0.981327 0.029 Uiso 1 1 calc R . . . .
C35 C 0.5007(6) 0.5377(3) 0.2464(3) 0.0309(12) Uani 1 1 d . . . . .
H35 H 0.578595 0.522632 0.210961 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3933(6) 0.3747(3) 0.9672(4) 0.0325(12) Uani 1 1 d . . . . .
H17 H 0.319879 0.395945 1.003070 0.039 Uiso 1 1 calc R . . . .
C23 C 0.4607(5) 0.6294(3) 0.9944(3) 0.0290(12) Uani 1 1 d . . . . .
H23 H 0.468863 0.654934 1.054284 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3441(5) 0.2823(3) 0.3041(3) 0.0274(11) Uani 1 1 d . . . . .
H40 H 0.249645 0.260791 0.293382 0.033 Uiso 1 1 calc R . . . .
C25 C 0.7206(5) 0.5860(3) 1.0067(3) 0.0221(10) Uani 1 1 d . . . . .
C15 C 0.4687(5) 0.3152(3) 0.8254(3) 0.0262(11) Uani 1 1 d . . . . .
H15 H 0.445954 0.296680 0.763476 0.031 Uiso 1 1 calc R . . . .
C31 C 0.4747(5) 0.6093(3) 0.5536(3) 0.0203(10) Uani 1 1 d . . . . .
H31 H 0.479726 0.648229 0.608776 0.024 Uiso 1 1 calc R . . . .
C42 C 0.5827(5) 0.2974(3) 0.2597(3) 0.0254(11) Uani 1 1 d . . . . .
H42 H 0.654095 0.286437 0.217721 0.030 Uiso 1 1 calc R . . . .
C47 C 1.0153(5) 0.4363(3) 0.4424(3) 0.0304(11) Uani 1 1 d . . . . .
H47 H 1.104261 0.455735 0.470188 0.036 Uiso 1 1 calc R . . . .
C28 C 0.9954(6) 0.5752(3) 1.0797(3) 0.0325(12) Uani 1 1 d . . . . .
H28 H 1.091847 0.570738 1.103812 0.039 Uiso 1 1 calc R . . . .
C41 C 0.4458(5) 0.2672(3) 0.2413(3) 0.0287(11) Uani 1 1 d . . . . .
H41 H 0.421521 0.236184 0.185813 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3615(5) 0.3474(3) 0.8774(3) 0.0326(12) Uani 1 1 d . . . . .
H16 H 0.266119 0.350596 0.850984 0.039 Uiso 1 1 calc R . . . .
C37 C 0.2526(6) 0.5311(3) 0.2715(3) 0.0335(12) Uani 1 1 d . . . . .
H37 H 0.158763 0.511929 0.253292 0.040 Uiso 1 1 calc R . . . .
C27 C 0.8998(6) 0.6213(3) 1.1262(3) 0.0331(12) Uani 1 1 d . . . . .
H27 H 0.928934 0.649630 1.182686 0.040 Uiso 1 1 calc R . . . .
C18 C 0.5317(6) 0.3710(3) 1.0047(3) 0.0285(11) Uani 1 1 d . . . . .
H18 H 0.553626 0.390975 1.066147 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3644(6) 0.5087(3) 0.2193(3) 0.0347(12) Uani 1 1 d . . . . .
H36 H 0.348281 0.473919 0.165481 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3318(6) 0.6302(3) 0.9420(4) 0.0337(12) Uani 1 1 d . . . . .
H22 H 0.250830 0.657060 0.965455 0.040 Uiso 1 1 calc R . . . .
C21 C 0.3210(5) 0.5916(3) 0.8550(4) 0.0319(12) Uani 1 1 d . . . . .
H21 H 0.233099 0.591340 0.818218 0.038 Uiso 1 1 calc R . . . .
C45 C 0.8794(5) 0.3591(3) 0.3242(3) 0.0291(11) Uani 1 1 d . . . . .
H45 H 0.874128 0.325837 0.268913 0.035 Uiso 1 1 calc R . . . .
C46 C 1.0091(5) 0.3899(3) 0.3616(4) 0.0340(12) Uani 1 1 d . . . . .
H46 H 1.093794 0.378818 0.331219 0.041 Uiso 1 1 calc R . . . .
H31B H 0.670(5) 0.593(3) 0.525(3) 0.018(14) Uiso 1 1 d . . . . .
H11B H 0.927(6) 0.379(4) 0.864(4) 0.038(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu31 O31 1.937(3) . ?
Cu31 O12 2.223(3) . ?
Cu31 N32 2.003(3) . ?
Cu31 N33 1.982(3) . ?
Cu31 N31 2.020(4) . ?
Cu11 O11 1.930(3) . ?
Cu11 N21 1.992(4) . ?
Cu11 N22 1.983(4) . ?
Cu11 N11 1.995(4) . ?
Cu11 O13 2.235(4) . ?
Cl11 O41A 1.442(3) . ?
Cl11 O31A 1.435(3) . ?
Cl11 O11A 1.424(4) . ?
Cl11 O21A 1.422(4) . ?
Cl1 O31B 1.426(4) . ?
Cl1 O21B 1.436(4) . ?
Cl1 O11B 1.429(4) . ?
Cl1 O41B 1.430(4) . ?
O31 C30 1.267(5) . ?
O11 C11 1.288(5) . ?
O12 C11 1.234(5) . ?
O32 C30 1.247(5) . ?
N32 C43 1.354(5) . ?
N32 C39 1.335(6) . ?
N21 C24 1.359(6) . ?
N21 C20 1.341(6) . ?
N33 C48 1.339(5) . ?
N33 C44 1.347(5) . ?
N22 C29 1.347(6) . ?
N22 C25 1.351(6) . ?
N31 C31 1.476(6) . ?
C13 C12 1.541(6) . ?
C13 C14 1.504(6) . ?
N11 C12 1.481(5) . ?
C43 C44 1.478(6) . ?
C43 C42 1.375(6) . ?
C11 C12 1.527(6) . ?
C48 C47 1.377(6) . ?
C29 C28 1.375(7) . ?
C32 C33 1.509(6) . ?
C32 C31 1.545(6) . ?
C33 C34 1.392(6) . ?
C33 C38 1.388(7) . ?
C39 C40 1.375(6) . ?
C34 C35 1.382(7) . ?
C24 C23 1.383(6) . ?
C24 C25 1.473(7) . ?
C30 C31 1.526(6) . ?
C20 C21 1.374(6) . ?
C26 C25 1.389(6) . ?
C26 C27 1.380(7) . ?
C14 C19 1.395(6) . ?
C14 C15 1.402(6) . ?
C38 C37 1.383(7) . ?
C44 C45 1.374(6) . ?
C19 C18 1.387(7) . ?
C35 C36 1.388(7) . ?
C17 C16 1.378(7) . ?
C17 C18 1.374(7) . ?
C23 C22 1.382(7) . ?
C40 C41 1.382(7) . ?
C15 C16 1.389(7) . ?
C42 C41 1.376(7) . ?
C47 C46 1.371(7) . ?
C28 C27 1.363(7) . ?
C37 C36 1.379(7) . ?
C22 C21 1.391(7) . ?
C45 C46 1.383(7) . ?

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
O31 Cu31 O12 97.17(12) . . ?
O31 Cu31 N32 95.36(13) . . ?
O31 Cu31 N33 175.42(14) . . ?
O31 Cu31 N31 83.55(14) . . ?
N32 Cu31 O12 100.96(12) . . ?
N32 Cu31 N31 154.28(15) . . ?
N33 Cu31 O12 86.45(13) . . ?
N33 Cu31 N32 81.16(14) . . ?
N33 Cu31 N31 98.28(16) . . ?
N31 Cu31 O12 104.68(14) . . ?
O11 Cu11 N21 93.39(13) . . ?
O11 Cu11 N22 174.27(14) . . ?
O11 Cu11 N11 83.26(14) . . ?
O11 Cu11 O13 91.92(14) . . ?
N21 Cu11 N11 158.30(15) . . ?
N21 Cu11 O13 104.27(17) . . ?
N22 Cu11 N21 81.52(15) . . ?
N22 Cu11 N11 102.44(15) . . ?
N22 Cu11 O13 86.81(15) . . ?
N11 Cu11 O13 97.28(17) . . ?
O31A Cl11 O41A 108.5(2) . . ?
O11A Cl11 O41A 108.8(3) . . ?
O11A Cl11 O31A 110.3(2) . . ?
O21A Cl11 O41A 108.5(2) . . ?
O21A Cl11 O31A 110.3(2) . . ?
O21A Cl11 O11A 110.4(3) . . ?
O31B Cl1 O21B 110.2(2) . . ?
O31B Cl1 O11B 108.8(3) . . ?
O31B Cl1 O41B 110.3(3) . . ?
O11B Cl1 O21B 110.5(3) . . ?
O11B Cl1 O41B 109.3(3) . . ?
O41B Cl1 O21B 107.7(2) . . ?
C30 O31 Cu31 115.7(3) . . ?
C11 O11 Cu11 115.1(3) . . ?
C11 O12 Cu31 119.0(3) . . ?
C43 N32 Cu31 113.9(3) . . ?
C39 N32 Cu31 126.5(3) . . ?
C39 N32 C43 119.0(4) . . ?
C24 N21 Cu11 114.4(3) . . ?
C20 N21 Cu11 126.3(3) . . ?
C20 N21 C24 119.2(4) . . ?
C48 N33 Cu31 125.7(3) . . ?
C48 N33 C44 119.2(4) . . ?
C44 N33 Cu31 115.0(3) . . ?
C29 N22 Cu11 125.4(3) . . ?
C29 N22 C25 119.0(4) . . ?
C25 N22 Cu11 115.0(3) . . ?
C31 N31 Cu31 108.0(3) . . ?
C14 C13 C12 114.6(3) . . ?
C12 N11 Cu11 106.9(3) . . ?
N32 C43 C44 114.1(4) . . ?
N32 C43 C42 121.3(4) . . ?
C42 C43 C44 124.6(4) . . ?
O11 C11 C12 116.3(4) . . ?
O12 C11 O11 123.6(4) . . ?
O12 C11 C12 120.1(4) . . ?
N33 C48 C47 122.1(4) . . ?
N22 C29 C28 121.7(5) . . ?
C33 C32 C31 113.9(4) . . ?
C34 C33 C32 121.8(4) . . ?
C38 C33 C32 119.9(4) . . ?
C38 C33 C34 118.3(4) . . ?
N32 C39 C40 122.5(4) . . ?
C35 C34 C33 120.8(5) . . ?
N21 C24 C23 121.1(4) . . ?
N21 C24 C25 114.5(4) . . ?
C23 C24 C25 124.4(4) . . ?
O31 C30 C31 117.7(4) . . ?
O32 C30 O31 123.9(4) . . ?
O32 C30 C31 118.4(4) . . ?
N11 C12 C13 111.5(3) . . ?
N11 C12 C11 107.9(3) . . ?
C11 C12 C13 109.7(4) . . ?
N21 C20 C21 122.6(4) . . ?
C27 C26 C25 119.3(5) . . ?
C19 C14 C13 121.7(4) . . ?
C19 C14 C15 118.2(4) . . ?
C15 C14 C13 120.1(4) . . ?
C37 C38 C33 120.8(5) . . ?
N33 C44 C43 114.5(4) . . ?
N33 C44 C45 121.4(4) . . ?
C45 C44 C43 124.0(4) . . ?
C18 C19 C14 120.2(4) . . ?
C34 C35 C36 120.4(5) . . ?
C18 C17 C16 119.7(5) . . ?
C22 C23 C24 119.0(5) . . ?
C39 C40 C41 118.4(4) . . ?
N22 C25 C24 114.4(4) . . ?
N22 C25 C26 121.0(5) . . ?
C26 C25 C24 124.6(4) . . ?
C16 C15 C14 120.7(4) . . ?
N31 C31 C32 112.0(4) . . ?
N31 C31 C30 108.1(4) . . ?
C30 C31 C32 110.0(4) . . ?
C43 C42 C41 119.3(4) . . ?
C46 C47 C48 118.4(4) . . ?
C27 C28 C29 119.9(5) . . ?
C42 C41 C40 119.6(4) . . ?
C17 C16 C15 120.1(5) . . ?
C36 C37 C38 120.7(5) . . ?
C28 C27 C26 119.1(5) . . ?
C17 C18 C19 121.0(5) . . ?
C37 C36 C35 119.0(5) . . ?
C23 C22 C21 119.9(5) . . ?
C20 C21 C22 118.2(5) . . ?
C44 C45 C46 118.7(5) . . ?
C47 C46 C45 120.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2S H2SA O32 0.87 1.90 2.767(5) 173.1 . yes
O2S H2SB O21B 0.87 2.06 2.869(5) 154.0 . yes
N31 H31A O11 0.83(5) 2.16(5) 2.885(5) 146(5) . yes
N31 H31A O12 0.83(5) 3.08(5) 3.362(5) 103(4) . yes
N11 H11A O2S 0.88(5) 2.02(5) 2.857(5) 160(4) 1_655 yes
N11 H11A O13 0.88(5) 2.90(5) 3.179(5) 100(3) . yes
O13 H13C O1S 0.78(7) 1.88(7) 2.658(5) 174(8) . yes
O13 H13D O41A 0.76(7) 2.12(7) 2.820(5) 154(7) . yes
C48 H48 N31 0.95 2.90 3.314(6) 107.3 . yes
C29 H29 O31A 0.95 2.85 3.431(6) 120.2 2_747 yes
C29 H29 N11 0.95 2.91 3.378(6) 111.6 . yes
C32 H32A O12 0.99 2.84 3.336(5) 111.9 2_656 yes
C39 H39 O31 0.95 2.61 3.099(5) 112.5 . yes
C39 H39 O11B 0.95 2.74 3.347(6) 122.4 . yes
O1S H1SA O32 0.87 2.03 2.734(5) 137.7 1_655 yes
O1S H1SB O31B 0.87 2.47 3.264(6) 152.1 2_656 yes
O1S H1SB O11B 0.87 2.20 2.974(7) 148.0 2_656 yes
C12 H12 O31B 1.00 2.53 3.474(6) 157.6 1_655 yes
C12 H12 O2S 1.00 2.98 3.363(6) 103.7 1_655 yes
C20 H20 O11 0.95 2.51 3.025(6) 114.5 . yes
C40 H40 O41A 0.95 2.95 3.432(6) 113.1 2_646 yes
C41 H41 O41A 0.95 2.69 3.313(6) 124.1 2_646 yes
C37 H37 O21A 0.95 2.78 3.420(6) 125.3 2_646 yes
C27 H27 O41B 0.95 2.68 3.434(6) 136.3 2_657 yes
C36 H36 O21A 0.95 2.85 3.448(6) 122.0 2_646 yes
C22 H22 O11A 0.95 2.58 3.265(6) 129.3 1_455 yes
C45 H45 O11A 0.95 2.49 3.411(6) 162.4 2_746 yes
C46 H46 O21A 0.95 2.91 3.493(6) 120.9 2_746 yes
N31 H31B O11B 0.78(5) 2.37(5) 3.115(6) 162(5) 2_656 yes
N11 H11B O31A 0.88(6) 2.12(6) 2.995(5) 178(5) 2_747 yes

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
Cu31 O31 C30 O32 -175.9(3) . . . . ?
Cu31 O31 C30 C31 5.7(5) . . . . ?
Cu31 O12 C11 O11 24.5(5) . . . . ?
Cu31 O12 C11 C12 -155.6(3) . . . . ?
Cu31 N32 C43 C44 11.6(4) . . . . ?
Cu31 N32 C43 C42 -169.5(3) . . . . ?
Cu31 N32 C39 C40 168.6(3) . . . . ?
Cu31 N33 C48 C47 178.8(3) . . . . ?
Cu31 N33 C44 C43 -3.2(5) . . . . ?
Cu31 N33 C44 C45 179.5(3) . . . . ?
Cu31 N31 C31 C32 -94.0(4) . . . . ?
Cu31 N31 C31 C30 27.4(4) . . . . ?
Cu11 O11 C11 O12 177.5(3) . . . . ?
Cu11 O11 C11 C12 -2.5(5) . . . . ?
Cu11 N21 C24 C23 -177.2(3) . . . . ?
Cu11 N21 C24 C25 2.9(5) . . . . ?
Cu11 N21 C20 C21 177.3(3) . . . . ?
Cu11 N22 C29 C28 172.0(4) . . . . ?
Cu11 N22 C25 C24 4.4(5) . . . . ?
Cu11 N22 C25 C26 -173.8(3) . . . . ?
Cu11 N11 C12 C13 -87.9(4) . . . . ?
Cu11 N11 C12 C11 32.7(4) . . . . ?
O31 C30 C31 N31 -23.0(5) . . . . ?
O31 C30 C31 C32 99.6(5) . . . . ?
O11 C11 C12 C13 100.5(4) . . . . ?
O11 C11 C12 N11 -21.1(5) . . . . ?
O12 C11 C12 C13 -79.4(5) . . . . ?
O12 C11 C12 N11 158.9(4) . . . . ?
O32 C30 C31 N31 158.6(4) . . . . ?
O32 C30 C31 C32 -78.9(5) . . . . ?
N32 C43 C44 N33 -5.7(5) . . . . ?
N32 C43 C44 C45 171.6(4) . . . . ?
N32 C43 C42 C41 -0.4(7) . . . . ?
N32 C39 C40 C41 -0.1(7) . . . . ?
N21 C24 C23 C22 -0.2(7) . . . . ?
N21 C24 C25 N22 -4.8(5) . . . . ?
N21 C24 C25 C26 173.3(4) . . . . ?
N21 C20 C21 C22 -1.0(7) . . . . ?
N33 C48 C47 C46 1.4(7) . . . . ?
N33 C44 C45 C46 1.4(7) . . . . ?
N22 C29 C28 C27 0.0(8) . . . . ?
C13 C14 C19 C18 -179.1(4) . . . . ?
C13 C14 C15 C16 178.6(4) . . . . ?
C43 N32 C39 C40 -1.6(6) . . . . ?
C43 C44 C45 C46 -175.7(4) . . . . ?
C43 C42 C41 C40 -1.3(7) . . . . ?
C48 N33 C44 C43 174.7(4) . . . . ?
C48 N33 C44 C45 -2.7(6) . . . . ?
C48 C47 C46 C45 -2.7(7) . . . . ?
C29 N22 C25 C24 176.7(4) . . . . ?
C29 N22 C25 C26 -1.4(6) . . . . ?
C29 C28 C27 C26 0.4(8) . . . . ?
C32 C33 C34 C35 178.0(4) . . . . ?
C32 C33 C38 C37 -178.6(4) . . . . ?
C33 C32 C31 N31 64.5(5) . . . . ?
C33 C32 C31 C30 -55.8(5) . . . . ?
C33 C34 C35 C36 1.0(7) . . . . ?
C33 C38 C37 C36 0.2(7) . . . . ?
C39 N32 C43 C44 -177.0(4) . . . . ?
C39 N32 C43 C42 1.9(6) . . . . ?
C39 C40 C41 C42 1.6(7) . . . . ?
C34 C33 C38 C37 0.7(7) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C24 N21 C20 C21 1.7(7) . . . . ?
C24 C23 C22 C21 0.8(7) . . . . ?
C12 C13 C14 C19 -87.9(5) . . . . ?
C12 C13 C14 C15 92.8(5) . . . . ?
C20 N21 C24 C23 -1.1(6) . . . . ?
C20 N21 C24 C25 179.0(4) . . . . ?
C14 C13 C12 N11 62.0(5) . . . . ?
C14 C13 C12 C11 -57.5(5) . . . . ?
C14 C19 C18 C17 0.8(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C38 C33 C34 C35 -1.3(7) . . . . ?
C38 C37 C36 C35 -0.5(7) . . . . ?
C44 N33 C48 C47 1.2(6) . . . . ?
C44 C43 C42 C41 178.3(4) . . . . ?
C44 C45 C46 C47 1.3(7) . . . . ?
C19 C14 C15 C16 -0.7(7) . . . . ?
C23 C24 C25 N22 175.3(4) . . . . ?
C23 C24 C25 C26 -6.6(7) . . . . ?
C23 C22 C21 C20 -0.3(7) . . . . ?
C25 N22 C29 C28 0.5(7) . . . . ?
C25 C24 C23 C22 179.8(4) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C15 C14 C19 C18 0.2(7) . . . . ?
C31 C32 C33 C34 -87.3(5) . . . . ?
C31 C32 C33 C38 92.0(5) . . . . ?
C42 C43 C44 N33 175.5(4) . . . . ?
C42 C43 C44 C45 -7.2(7) . . . . ?
C16 C17 C18 C19 -1.3(7) . . . . ?
C27 C26 C25 N22 1.8(7) . . . . ?
C27 C26 C25 C24 -176.2(4) . . . . ?
C18 C17 C16 C15 0.9(8) . . . . ?

_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.860
