# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2286891'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H68 Cu2 N12 P4, 2(Cl O4), 2(C3 H6 O), 2(H2 O)'
_chemical_formula_sum            'C74 H84 Cl2 Cu2 N12 O12 P4'
_chemical_formula_weight         1655.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8443(3)
_cell_length_b                   13.3701(3)
_cell_length_c                   13.9219(3)
_cell_angle_alpha                72.490(2)
_cell_angle_beta                 67.577(2)
_cell_angle_gamma                67.012(2)
_cell_volume                     2001.86(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    31310
_cell_measurement_temperature    297.46(15)
_cell_measurement_theta_max      30.9940
_cell_measurement_theta_min      2.0420
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58231
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.806
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.46(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  80.00   0.50    0.60    --    4.92  19.00 -60.00  170
  2  ω     -3.00  68.00   0.50    0.60    --    4.92  19.00  30.00  142
  3  ω      0.00  39.00   0.50    0.60    --    4.92  91.00 110.00   78
  4  ω    -34.00  -1.00   0.50    0.60    --   -5.39  91.00 110.00   66
  5  ω    -18.00  62.00   0.50    0.60    --   -5.39  37.00  90.00  160
  6  ω    -18.00  58.00   0.50    0.60    --   -5.39  19.00-120.00  152
  7  ω    -18.00  70.00   0.50    0.60    --   -5.39  19.00-180.00  176
  8  ω    -25.00  18.00   0.50    0.60    --    4.92 -28.00 -11.00   86
  9  ω    -67.00 -29.00   0.50    0.60    --    4.92 -28.00 -11.00   76
 10  ω    -67.00  18.00   0.50    0.60    --    4.92 -34.00 -64.64  170
 11  ω     -9.00  34.00   0.50    0.60    --    4.92 -91.00  -2.00   86
 12  ω    -42.00  19.00   0.50    0.60    --    4.92 -33.00  57.10  122
 13  ω    -78.00   6.00   0.50    0.60    --   -5.39 -57.00  30.00  168
 14  ω    -34.00   5.00   0.50    0.60    --   -5.39 -91.00  -2.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0001719000
_diffrn_orient_matrix_UB_12      -0.0348891000
_diffrn_orient_matrix_UB_13      -0.0296988000
_diffrn_orient_matrix_UB_21      0.0471935000
_diffrn_orient_matrix_UB_22      0.0149931000
_diffrn_orient_matrix_UB_23      -0.0419518000
_diffrn_orient_matrix_UB_31      0.0415772000
_diffrn_orient_matrix_UB_32      -0.0445892000
_diffrn_orient_matrix_UB_33      0.0222655000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7609
_reflns_number_total             9157
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9157
_refine_ls_number_restraints     470
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.080
_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)+(0.0907P)²+0.3504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C7-C10A
 1.5 with sigma of 0.02
 C9A-C7 = C7-C8A
 1.5 with sigma of 0.02
 C9-C7 = C7-C10
 1.5 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C36A-C35A \\sim C35-C36
 with sigma of 0.02
 O3A-O2A \\sim O3A-O4A \\sim O3A-O5A \\sim O2A-O4A \\sim O2A-O5A \\sim O4A-O5A
 with sigma of 0.02
 Cl1-O3A \\sim Cl1-O4 \\sim Cl1-O5A \\sim Cl1-O5 \\sim Cl1-O2A \\sim Cl1-O3
\\sim Cl1-O4A \\sim Cl1-O2
 with sigma of 0.02
 O4-O3 \\sim O4-O2 \\sim O4-O5 \\sim O3-O2 \\sim O3-O5 \\sim O2-O5
 with sigma of 0.02
 C37A-C35A \\sim C37-C35
 with sigma of 0.02
 O1-C37 \\sim O1A-C37A
 with sigma of 0.02
3. Restrained planarity
 O1A, C35A, C36A, C37A
 with sigma of 0.1
 O1, C35, C36, C37
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim O1A \\sim C35 \\sim C35A \\sim C36 \\sim C36A \\sim C37 \\sim C37A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl1 \\sim O2 \\sim O2A \\sim O3 \\sim O3A \\sim O4 \\sim O4A \\sim O5 \\sim
O5A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O3A)
\\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2A) \\sim Ueq,
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) = Uanis(O7)
5. Rigid body (RIGU) restrains
 C7, C8, C8A, C9, C9A, C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, O1A, C35, C35A, C36, C36A, C37, C37A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, O2, O2A, O3, O3A, O4, O4A, O5, O5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=1-FVAR(2)
 Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=FVAR(2)
 Sof(O1A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=Sof(C37A)=1-FVAR(3)
 Sof(O1)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=Sof(C37)=FVAR(3)
 Fixed Sof: O6(0.5) H6A(0.5) H6B(0.5) O7(0.5) H7A(0.5) H7B(0.5)
 Fixed X: O7(0.44086)
7.a Riding coordinates:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C36A(H36D,
 H36E,H36F), O6(H6A,H6B), O7(H7A), O7(H7B)
7.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C1(H1), C2(H2), C3(H3A), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F), C36(H36A,H36B,H36C)
;
_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
Cu1 Cu 0.42305(2) 0.92706(2) 0.09997(2) 0.03825(10) Uani 1 1 d . . . . .
P1 P 0.29513(4) 1.09590(4) 0.12658(4) 0.03528(12) Uani 1 1 d . . . . .
P2 P 0.39340(4) 1.18785(4) -0.10080(4) 0.03594(12) Uani 1 1 d . . . . .
N1 N 0.37380(15) 0.86951(14) 0.00241(13) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.31584(16) 0.82265(15) 0.21390(13) 0.0441(4) Uani 1 1 d . . . . .
N3 N 0.27212(17) 0.78241(16) 0.31736(14) 0.0486(4) Uani 1 1 d . . . . .
H3 H 0.283685 0.795786 0.368520 0.058 Uiso 1 1 calc R U . . .
N4 N 0.2078(2) 0.7155(2) 0.23453(17) 0.0623(5) Uani 1 1 d . . . . .
N5 N 0.2670(2) 0.7570(2) 0.00554(18) 0.0699(6) Uani 1 1 d . . . . .
N6 N 0.29259(15) 1.19660(14) 0.01914(13) 0.0395(4) Uani 1 1 d . . . . .
H6 H 0.235081 1.257383 0.026251 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4050(2) 0.89089(19) -0.10314(17) 0.0479(5) Uani 1 1 d . . . . .
H1 H 0.452047 0.936566 -0.140049 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3695(3) 0.8473(2) -0.1588(2) 0.0626(6) Uani 1 1 d . . . . .
H2 H 0.391052 0.862594 -0.232210 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3015(3) 0.7810(3) -0.1010(2) 0.0750(8) Uani 1 1 d . . . . .
H3A H 0.277131 0.750076 -0.136986 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3055(2) 0.80305(19) 0.05202(18) 0.0492(5) Uani 1 1 d . . . . .
C5 C 0.2748(2) 0.77978(19) 0.16765(18) 0.0485(5) Uani 1 1 d . . . . .
C6 C 0.2085(2) 0.7190(2) 0.32836(19) 0.0573(6) Uani 1 1 d . . . . .
C7 C 0.1461(3) 0.6613(3) 0.4336(2) 0.0751(8) Uani 1 1 d D . . . .
C8 C 0.2378(5) 0.5756(6) 0.4816(5) 0.137(3) Uani 0.882(7) 1 d D U P A 1
H8A H 0.286840 0.522171 0.436324 0.205 Uiso 0.882(7) 1 calc R U P A 1
H8B H 0.199531 0.539486 0.549355 0.205 Uiso 0.882(7) 1 calc R U P A 1
H8C H 0.286063 0.610069 0.490143 0.205 Uiso 0.882(7) 1 calc R U P A 1
C8A C 0.206(4) 0.644(4) 0.518(2) 0.097(7) Uani 0.118(7) 1 d D U P A 2
H8AA H 0.290016 0.612239 0.489274 0.146 Uiso 0.118(7) 1 d R U P A 2
H8AB H 0.176466 0.595359 0.580274 0.146 Uiso 0.118(7) 1 d R U P A 2
H8AC H 0.190176 0.713619 0.537024 0.146 Uiso 0.118(7) 1 d R U P A 2
C9 C 0.0632(5) 0.7467(4) 0.5024(3) 0.1102(18) Uani 0.882(7) 1 d D U P A 1
H9A H 0.107932 0.783574 0.512863 0.165 Uiso 0.882(7) 1 calc R U P A 1
H9B H 0.023077 0.711115 0.569495 0.165 Uiso 0.882(7) 1 calc R U P A 1
H9C H 0.005935 0.799775 0.468574 0.165 Uiso 0.882(7) 1 calc R U P A 1
C9A C 0.0170(16) 0.702(3) 0.472(3) 0.095(7) Uani 0.118(7) 1 d D U P A 2
H9AA H -0.021436 0.701854 0.424680 0.142 Uiso 0.118(7) 1 d R U P A 2
H9AB H -0.001296 0.776684 0.479300 0.142 Uiso 0.118(7) 1 d R U P A 2
H9AC H -0.010576 0.659334 0.539450 0.142 Uiso 0.118(7) 1 d R U P A 2
C10 C 0.0660(6) 0.6117(6) 0.4153(4) 0.121(2) Uani 0.882(7) 1 d D U P A 1
H10A H 0.011647 0.669187 0.380957 0.181 Uiso 0.882(7) 1 calc R U P A 1
H10B H 0.022400 0.578636 0.482038 0.181 Uiso 0.882(7) 1 calc R U P A 1
H10C H 0.114338 0.556635 0.371694 0.181 Uiso 0.882(7) 1 calc R U P A 1
C10A C 0.166(3) 0.5435(17) 0.425(2) 0.081(6) Uani 0.118(7) 1 d D U P A 2
H10D H 0.132044 0.545125 0.373963 0.122 Uiso 0.118(7) 1 d R U P A 2
H10E H 0.129464 0.505655 0.492664 0.122 Uiso 0.118(7) 1 d R U P A 2
H10F H 0.249714 0.505455 0.403783 0.122 Uiso 0.118(7) 1 d R U P A 2
C11 C 0.14577(18) 1.08419(18) 0.17461(18) 0.0471(5) Uani 1 1 d . . . . .
C12 C 0.0756(3) 1.0870(3) 0.2777(2) 0.0727(8) Uani 1 1 d . . . . .
H12 H 0.101077 1.101154 0.325022 0.087 Uiso 1 1 calc R U . . .
C13 C -0.0337(3) 1.0686(4) 0.3116(3) 0.0971(12) Uani 1 1 d . . . . .
H13 H -0.079798 1.069084 0.381836 0.116 Uiso 1 1 calc R U . . .
C14 C -0.0732(3) 1.0500(3) 0.2434(4) 0.0963(12) Uani 1 1 d . . . . .
H14 H -0.147453 1.040615 0.265881 0.116 Uiso 1 1 calc R U . . .
C15 C -0.0039(3) 1.0452(3) 0.1418(3) 0.0887(11) Uani 1 1 d . . . . .
H15 H -0.030175 1.030367 0.095456 0.106 Uiso 1 1 calc R U . . .
C16 C 0.1059(2) 1.0622(2) 0.1065(2) 0.0636(6) Uani 1 1 d . . . . .
H16 H 0.152477 1.058691 0.036742 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3174(2) 1.18014(19) -0.18389(16) 0.0467(5) Uani 1 1 d . . . . .
C18 C 0.1956(3) 1.2144(3) -0.1589(2) 0.0739(8) Uani 1 1 d . . . . .
H18 H 0.148662 1.243957 -0.097984 0.089 Uiso 1 1 calc R U . . .
C19 C 0.1431(4) 1.2047(4) -0.2252(3) 0.0986(12) Uani 1 1 d . . . . .
H19 H 0.060910 1.227836 -0.208545 0.118 Uiso 1 1 calc R U . . .
C20 C 0.2134(4) 1.1606(4) -0.3160(3) 0.0980(12) Uani 1 1 d . . . . .
H20 H 0.178277 1.153885 -0.360084 0.118 Uiso 1 1 calc R U . . .
C21 C 0.3325(4) 1.1275(3) -0.3405(2) 0.0858(10) Uani 1 1 d . . . . .
H21 H 0.379187 1.098555 -0.401774 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3858(3) 1.1362(2) -0.27547(19) 0.0631(7) Uani 1 1 d . . . . .
H22 H 0.468035 1.112495 -0.292918 0.076 Uiso 1 1 calc R U . . .
C23 C 0.40607(19) 1.32665(17) -0.14859(17) 0.0437(4) Uani 1 1 d . . . . .
C24 C 0.4218(2) 1.3771(2) -0.0834(2) 0.0585(6) Uani 1 1 d . . . . .
H24 H 0.414355 1.344683 -0.012877 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4485(3) 1.4757(2) -0.1230(3) 0.0781(9) Uani 1 1 d . . . . .
H25 H 0.459522 1.508817 -0.079193 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4588(3) 1.5246(2) -0.2275(3) 0.0796(9) Uani 1 1 d . . . . .
H26 H 0.476324 1.590789 -0.253937 0.096 Uiso 1 1 calc R U . . .
C27 C 0.4431(3) 1.4755(2) -0.2921(2) 0.0735(8) Uani 1 1 d . . . . .
H27 H 0.450012 1.508568 -0.362398 0.088 Uiso 1 1 calc R U . . .
C28 C 0.4170(2) 1.3771(2) -0.25371(19) 0.0571(6) Uani 1 1 d . . . . .
H28 H 0.406623 1.344425 -0.298310 0.069 Uiso 1 1 calc R U . . .
C29 C 0.29706(19) 1.15810(17) 0.22522(15) 0.0424(4) Uani 1 1 d . . . . .
C30 C 0.3248(2) 1.0888(2) 0.31491(18) 0.0599(6) Uani 1 1 d . . . . .
H30 H 0.337485 1.013515 0.324611 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3336(3) 1.1307(3) 0.3897(2) 0.0819(10) Uani 1 1 d . . . . .
H31 H 0.351105 1.083875 0.449997 0.098 Uiso 1 1 calc R U . . .
C32 C 0.3167(4) 1.2408(3) 0.3754(3) 0.0882(10) Uani 1 1 d . . . . .
H32 H 0.324613 1.268415 0.425234 0.106 Uiso 1 1 calc R U . . .
C33 C 0.2883(3) 1.3106(3) 0.2885(3) 0.0821(9) Uani 1 1 d . . . . .
H33 H 0.276409 1.385574 0.279729 0.098 Uiso 1 1 calc R U . . .
C34 C 0.2768(3) 1.2704(2) 0.2126(2) 0.0605(6) Uani 1 1 d . . . . .
H34 H 0.255863 1.318432 0.154183 0.073 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37843(7) 0.79494(7) 0.54686(5) 0.0731(2) Uani 1 1 d D U . . .
O2 O 0.3395(16) 0.8387(11) 0.4556(10) 0.088(3) Uani 0.45(3) 1 d D U P B 1
O2A O 0.2993(10) 0.8522(9) 0.4812(8) 0.081(2) Uani 0.55(3) 1 d D U P B 2
O3 O 0.3886(15) 0.8746(9) 0.5829(9) 0.101(3) Uani 0.45(3) 1 d D U P B 1
O3A O 0.4270(12) 0.8772(8) 0.5472(13) 0.115(3) Uani 0.55(3) 1 d D U P B 2
O4 O 0.4888(10) 0.7075(8) 0.5209(12) 0.090(3) Uani 0.45(3) 1 d D U P B 1
O4A O 0.4731(11) 0.7114(9) 0.4971(10) 0.120(4) Uani 0.55(3) 1 d D U P B 2
O5 O 0.2944(10) 0.7427(12) 0.6281(11) 0.103(4) Uani 0.45(3) 1 d D U P B 1
O5A O 0.3138(11) 0.7602(10) 0.6487(6) 0.101(3) Uani 0.55(3) 1 d D U P B 2
O1 O 0.0789(4) 1.3818(5) 0.0595(4) 0.0941(17) Uani 0.865(6) 1 d D U P C 1
O1A O 0.063(2) 1.367(3) 0.034(3) 0.078(6) Uani 0.135(6) 1 d D U P C 2
C35 C -0.1176(6) 1.3728(6) 0.1144(7) 0.139(2) Uani 0.865(6) 1 d D U P C 1
H35A H -0.182223 1.438039 0.103941 0.208 Uiso 0.865(6) 1 calc R U P C 1
H35B H -0.144792 1.325668 0.179135 0.208 Uiso 0.865(6) 1 calc R U P C 1
H35C H -0.087941 1.334230 0.056506 0.208 Uiso 0.865(6) 1 calc R U P C 1
C35A C -0.098(3) 1.402(3) -0.019(2) 0.114(7) Uani 0.135(6) 1 d D U P C 2
H35D H -0.160826 1.471831 -0.019880 0.172 Uiso 0.135(6) 1 calc R U P C 2
H35E H -0.130527 1.343624 -0.004582 0.172 Uiso 0.135(6) 1 calc R U P C 2
H35F H -0.039146 1.402160 -0.087090 0.172 Uiso 0.135(6) 1 calc R U P C 2
C36 C -0.0514(7) 1.4706(7) 0.2004(5) 0.155(3) Uani 0.865(6) 1 d D U P C 1
H36A H -0.025296 1.423445 0.259539 0.232 Uiso 0.865(6) 1 calc R U P C 1
H36B H -0.135799 1.504646 0.223461 0.232 Uiso 0.865(6) 1 calc R U P C 1
H36C H -0.013180 1.526730 0.170538 0.232 Uiso 0.865(6) 1 calc R U P C 1
C36A C -0.118(3) 1.397(4) 0.173(2) 0.121(8) Uani 0.135(6) 1 d D U P C 2
H36D H -0.113691 1.324381 0.214839 0.181 Uiso 0.135(6) 1 d R U P C 2
H36E H -0.198871 1.436881 0.173969 0.181 Uiso 0.135(6) 1 d R U P C 2
H36F H -0.090141 1.435271 0.200709 0.181 Uiso 0.135(6) 1 d R U P C 2
C37 C -0.0207(3) 1.4045(3) 0.1198(3) 0.0811(12) Uani 0.865(6) 1 d D U P C 1
C37A C -0.044(2) 1.3866(19) 0.064(2) 0.106(5) Uani 0.135(6) 1 d D U P C 2
O6 O 0.1961(17) 0.5491(13) 0.1393(13) 0.291(5) Uani 0.5 1 d . U P . .
H6A H 0.187198 0.569299 0.195064 0.437 Uiso 0.5 1 d R U P . .
H6B H 0.227868 0.593099 0.089214 0.437 Uiso 0.5 1 d R U P . .
O7 O 0.440860 0.4226(10) 0.1142(12) 0.291(5) Uani 0.5 1 d . U P . .
H7A H 0.388080 0.445362 0.173589 0.437 Uiso 0.5 1 d R U P . .
H7B H 0.398400 0.424592 0.077979 0.437 Uiso 0.5 1 d R U P . .


_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 P1 2.2527(5) . ?
Cu1 P2 2.2582(5) 2_675 ?
Cu1 N1 2.1217(17) . ?
Cu1 N2 2.2053(17) . ?
P1 N6 1.6859(17) . ?
P1 C11 1.829(2) . ?
P1 C29 1.819(2) . ?
P2 N6 1.6818(17) . ?
P2 C17 1.821(2) . ?
P2 C23 1.823(2) . ?
N1 C1 1.338(3) . ?
N1 C4 1.346(3) . ?
N2 N3 1.354(2) . ?
N2 C5 1.319(3) . ?
N3 H3 0.8600 . ?
N3 C6 1.334(3) . ?
N4 C5 1.353(3) . ?
N4 C6 1.325(3) . ?
N5 C3 1.350(4) . ?
N5 C4 1.329(3) . ?
N6 H6 0.8600 . ?
C1 H1 0.9300 . ?
C1 C2 1.377(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.468(3) . ?
C6 C7 1.513(3) . ?
C7 C8 1.495(6) . ?
C7 C8A 1.560(18) . ?
C7 C9 1.512(5) . ?
C7 C9A 1.459(18) . ?
C7 C10 1.548(6) . ?
C7 C10A 1.528(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8A H8AA 0.9603 . ?
C8A H8AB 0.9601 . ?
C8A H8AC 0.9598 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9601 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9594 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10A H10D 0.9602 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9598 . ?
C11 C12 1.376(3) . ?
C11 C16 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.353(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 C22 1.391(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.348(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(3) . ?
C23 C28 1.393(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(3) . ?
C29 C34 1.387(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.363(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(4) . ?
C34 H34 0.9300 . ?
Cl1 O2 1.420(8) . ?
Cl1 O2A 1.462(7) . ?
Cl1 O3 1.372(9) . ?
Cl1 O3A 1.464(8) . ?
Cl1 O4 1.441(9) . ?
Cl1 O4A 1.403(8) . ?
Cl1 O5 1.454(8) . ?
Cl1 O5A 1.386(8) . ?
O1 C37 1.211(5) . ?
O1A C37A 1.214(18) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C37 1.496(8) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C35A C37A 1.49(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C37 1.478(8) . ?
C36A H36D 0.9599 . ?
C36A H36E 0.9599 . ?
C36A H36F 0.9601 . ?
C36A C37A 1.47(2) . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8499 . ?
O7 H7A 0.8932 . ?
O7 H7B 0.8622 . ?

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
P1 Cu1 P2 143.91(2) . 2_675 ?
N1 Cu1 P1 108.43(5) . . ?
N1 Cu1 P2 105.16(5) . 2_675 ?
N1 Cu1 N2 76.61(7) . . ?
N2 Cu1 P1 100.28(5) . . ?
N2 Cu1 P2 99.95(5) . 2_675 ?
N6 P1 Cu1 116.82(6) . . ?
N6 P1 C11 103.65(10) . . ?
N6 P1 C29 104.77(9) . . ?
C11 P1 Cu1 106.97(7) . . ?
C29 P1 Cu1 119.25(7) . . ?
C29 P1 C11 103.56(10) . . ?
N6 P2 Cu1 114.98(6) . 2_675 ?
N6 P2 C17 105.44(10) . . ?
N6 P2 C23 103.09(10) . . ?
C17 P2 Cu1 121.96(8) . 2_675 ?
C17 P2 C23 102.95(10) . . ?
C23 P2 Cu1 106.19(7) . 2_675 ?
C1 N1 Cu1 126.85(15) . . ?
C1 N1 C4 116.65(18) . . ?
C4 N1 Cu1 116.50(14) . . ?
N3 N2 Cu1 145.04(15) . . ?
C5 N2 Cu1 112.60(14) . . ?
C5 N2 N3 102.36(17) . . ?
N2 N3 H3 125.0 . . ?
C6 N3 N2 110.07(19) . . ?
C6 N3 H3 125.0 . . ?
C6 N4 C5 102.9(2) . . ?
C4 N5 C3 115.0(2) . . ?
P1 N6 H6 117.3 . . ?
P2 N6 P1 125.30(10) . . ?
P2 N6 H6 117.3 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 H2 121.8 . . ?
N5 C3 C2 124.1(2) . . ?
N5 C3 H3A 118.0 . . ?
C2 C3 H3A 118.0 . . ?
N1 C4 C5 115.18(19) . . ?
N5 C4 N1 125.9(2) . . ?
N5 C4 C5 118.9(2) . . ?
N2 C5 N4 114.8(2) . . ?
N2 C5 C4 119.10(19) . . ?
N4 C5 C4 126.1(2) . . ?
N3 C6 C7 124.1(2) . . ?
N4 C6 N3 110.0(2) . . ?
N4 C6 C7 126.0(2) . . ?
C6 C7 C8A 110.4(13) . . ?
C6 C7 C10 108.7(3) . . ?
C6 C7 C10A 109.3(9) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 C9 112.4(5) . . ?
C8 C7 C10 112.6(5) . . ?
C9 C7 C6 108.7(3) . . ?
C9 C7 C10 105.8(4) . . ?
C9A C7 C6 118.2(14) . . ?
C9A C7 C8A 113(2) . . ?
C9A C7 C10A 100.8(19) . . ?
C10A C7 C8A 103(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8A H8AA 108.1 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 110.8 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9A H9AA 114.1 . . ?
C7 C9A H9AB 104.7 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.4 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10A H10D 109.7 . . ?
C7 C10A H10E 109.6 . . ?
C7 C10A H10F 109.2 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12 C11 P1 123.0(2) . . ?
C12 C11 C16 118.5(2) . . ?
C16 C11 P1 118.26(18) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.2(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 P2 122.74(19) . . ?
C18 C17 C22 119.0(2) . . ?
C22 C17 P2 118.22(19) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C24 C23 P2 119.44(17) . . ?
C24 C23 C28 118.8(2) . . ?
C28 C23 P2 121.16(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P1 118.05(17) . . ?
C34 C29 P1 122.90(17) . . ?
C34 C29 C30 119.0(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 119.4(2) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
O2 Cl1 O4 107.6(6) . . ?
O2 Cl1 O5 108.1(6) . . ?
O2A Cl1 O3A 105.4(6) . . ?
O3 Cl1 O2 112.2(7) . . ?
O3 Cl1 O4 112.3(7) . . ?
O3 Cl1 O5 110.4(6) . . ?
O4 Cl1 O5 106.0(7) . . ?
O4A Cl1 O2A 108.7(6) . . ?
O4A Cl1 O3A 107.5(6) . . ?
O5A Cl1 O2A 109.5(5) . . ?
O5A Cl1 O3A 109.8(5) . . ?
O5A Cl1 O4A 115.4(7) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C35 H35A 109.5 . . ?
C37 C35 H35B 109.5 . . ?
C37 C35 H35C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C37A C35A H35D 109.5 . . ?
C37A C35A H35E 109.5 . . ?
C37A C35A H35F 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C37A C36A H36D 109.6 . . ?
C37A C36A H36E 109.5 . . ?
C37A C36A H36F 109.3 . . ?
O1 C37 C35 123.1(6) . . ?
O1 C37 C36 119.4(6) . . ?
C36 C37 C35 117.4(5) . . ?
O1A C37A C35A 116(3) . . ?
O1A C37A C36A 123(3) . . ?
C36A C37A C35A 120.6(19) . . ?
H6A O6 H6B 104.5 . . ?
H7A O7 H7B 104.4 . . ?

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 P1 N6 P2 -12.02(15) . . . . ?
Cu1 P1 C11 C12 107.3(2) . . . . ?
Cu1 P1 C11 C16 -67.1(2) . . . . ?
Cu1 P1 C29 C30 -33.4(2) . . . . ?
Cu1 P1 C29 C34 143.95(19) . . . . ?
Cu1 P2 N6 P1 -28.21(15) 2_675 . . . ?
Cu1 P2 C17 C18 153.7(2) 2_675 . . . ?
Cu1 P2 C17 C22 -25.4(2) 2_675 . . . ?
Cu1 P2 C23 C24 -72.7(2) 2_675 . . . ?
Cu1 P2 C23 C28 98.21(19) 2_675 . . . ?
Cu1 N1 C1 C2 178.78(19) . . . . ?
Cu1 N1 C4 N5 -178.8(2) . . . . ?
Cu1 N1 C4 C5 0.0(3) . . . . ?
Cu1 N2 N3 C6 179.7(2) . . . . ?
Cu1 N2 C5 N4 -179.63(18) . . . . ?
Cu1 N2 C5 C4 1.3(3) . . . . ?
P1 C11 C12 C13 -174.7(3) . . . . ?
P1 C11 C16 C15 175.6(3) . . . . ?
P1 C29 C30 C31 176.6(2) . . . . ?
P1 C29 C34 C33 -175.4(2) . . . . ?
P2 C17 C18 C19 -179.1(3) . . . . ?
P2 C17 C22 C21 179.3(2) . . . . ?
P2 C23 C24 C25 170.8(2) . . . . ?
P2 C23 C28 C27 -170.9(2) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C4 C5 N2 -0.9(3) . . . . ?
N1 C4 C5 N4 -179.9(2) . . . . ?
N2 N3 C6 N4 -0.2(3) . . . . ?
N2 N3 C6 C7 -179.6(3) . . . . ?
N3 N2 C5 N4 0.2(3) . . . . ?
N3 N2 C5 C4 -178.9(2) . . . . ?
N3 C6 C7 C8 -66.2(5) . . . . ?
N3 C6 C7 C8A -23.5(19) . . . . ?
N3 C6 C7 C9 56.3(5) . . . . ?
N3 C6 C7 C9A 109.0(18) . . . . ?
N3 C6 C7 C10 171.0(4) . . . . ?
N3 C6 C7 C10A -136.6(17) . . . . ?
N4 C6 C7 C8 114.4(5) . . . . ?
N4 C6 C7 C8A 157.1(18) . . . . ?
N4 C6 C7 C9 -123.1(4) . . . . ?
N4 C6 C7 C9A -70.4(18) . . . . ?
N4 C6 C7 C10 -8.3(5) . . . . ?
N4 C6 C7 C10A 44.0(17) . . . . ?
N5 C4 C5 N2 178.0(2) . . . . ?
N5 C4 C5 N4 -1.0(4) . . . . ?
N6 P1 C11 C12 -128.7(2) . . . . ?
N6 P1 C11 C16 57.0(2) . . . . ?
N6 P1 C29 C30 -166.43(19) . . . . ?
N6 P1 C29 C34 10.9(2) . . . . ?
N6 P2 C17 C18 20.1(3) . . . . ?
N6 P2 C17 C22 -158.91(19) . . . . ?
N6 P2 C23 C24 48.6(2) . . . . ?
N6 P2 C23 C28 -140.52(19) . . . . ?
C1 N1 C4 N5 0.2(4) . . . . ?
C1 N1 C4 C5 179.0(2) . . . . ?
C1 C2 C3 N5 0.6(5) . . . . ?
C3 N5 C4 N1 0.1(4) . . . . ?
C3 N5 C4 C5 -178.6(3) . . . . ?
C4 N1 C1 C2 -0.1(3) . . . . ?
C4 N5 C3 C2 -0.5(5) . . . . ?
C5 N2 N3 C6 0.0(3) . . . . ?
C5 N4 C6 N3 0.3(3) . . . . ?
C5 N4 C6 C7 179.7(3) . . . . ?
C6 N4 C5 N2 -0.3(3) . . . . ?
C6 N4 C5 C4 178.7(2) . . . . ?
C11 P1 N6 P2 -129.36(13) . . . . ?
C11 P1 C29 C30 85.2(2) . . . . ?
C11 P1 C29 C34 -97.4(2) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C11 C16 C15 1.1(4) . . . . ?
C12 C13 C14 C15 2.4(7) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C16 C11 C12 C13 -0.4(5) . . . . ?
C17 P2 N6 P1 109.05(14) . . . . ?
C17 P2 C23 C24 158.1(2) . . . . ?
C17 P2 C23 C28 -31.0(2) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C17 C22 C21 0.3(4) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C23 P2 N6 P1 -143.31(13) . . . . ?
C23 P2 C17 C18 -87.6(2) . . . . ?
C23 P2 C17 C22 93.4(2) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C23 C28 C27 0.1(4) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
C29 P1 N6 P2 122.36(13) . . . . ?
C29 P1 C11 C12 -19.5(3) . . . . ?
C29 P1 C11 C16 166.1(2) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C30 C29 C34 C33 1.9(4) . . . . ?
C30 C31 C32 C33 1.5(6) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C33 C34 C29 -1.3(5) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?

_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 2.031
_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_1c
_database_code_depnum_ccdc_archive 'CCDC 2286893'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H68 Cu2 N12 P4, 2(Cl O4), 4(C H4 O)'
_chemical_formula_sum            'C72 H84 Cl2 Cu2 N12 O12 P4'
_chemical_formula_weight         1631.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   13.8862(14)
_cell_length_b                   14.7620(15)
_cell_length_c                   20.085(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.392(3)
_cell_angle_gamma                90
_cell_volume                     3987.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.773
_cell_measurement_theta_min      3.130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.8914
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60587
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.693
_diffrn_reflns_theta_min         2.952
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6608
_reflns_number_total             9222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9222
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.095
_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)+(0.0918P)²+5.6826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H5-O6
 2.1 with sigma of 0.02
 C36-O6
 1.45 with sigma of 0.02
2. Rigid bond restraints
 O6, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 O6(H6A)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
4.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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
Cu1 Cu 0.97530(3) 0.98183(3) 0.07484(2) 0.03747(15) Uani 1 1 d . . . . .
P1 P 0.93716(6) 1.13062(6) 0.06649(4) 0.0336(2) Uani 1 1 d . . . . .
P2 P 0.92965(6) 0.84472(6) 0.02752(5) 0.0347(2) Uani 1 1 d . . . . .
N1 N 1.1247(2) 0.9695(2) 0.13248(15) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.9615(2) 0.9573(2) 0.18181(15) 0.0413(7) Uani 1 1 d . . . . .
N3 N 0.8995(2) 0.9526(2) 0.22319(16) 0.0459(8) Uani 1 1 d . . . . .
H3 H 0.835721 0.954753 0.209421 0.055 Uiso 1 1 calc R U . . .
N4 N 1.0468(3) 0.9424(3) 0.29222(17) 0.0541(9) Uani 1 1 d . . . . .
N5 N 1.2273(3) 0.9425(3) 0.2443(2) 0.0684(11) Uani 1 1 d . . . . .
N6 N 1.0058(2) 1.1953(2) 0.02651(16) 0.0386(6) Uani 1 1 d . . . . .
H6 H 1.007866 1.252664 0.034351 0.046 Uiso 1 1 calc R U . . .
C1 C 0.8365(7) 1.0193(7) 0.3471(4) 0.148(4) Uani 1 1 d . . . . .
H1A H 0.877877 1.071844 0.359186 0.222 Uiso 1 1 calc R U . . .
H1B H 0.797143 1.011261 0.379756 0.222 Uiso 1 1 calc R U . . .
H1C H 0.793559 1.027114 0.301999 0.222 Uiso 1 1 calc R U . . .
C2 C 0.9805(5) 0.9285(6) 0.4151(3) 0.103(2) Uani 1 1 d . . . . .
H2A H 1.027658 0.882676 0.410955 0.154 Uiso 1 1 calc R U . . .
H2B H 0.949688 0.912436 0.451291 0.154 Uiso 1 1 calc R U . . .
H2C H 1.014079 0.985560 0.425692 0.154 Uiso 1 1 calc R U . . .
C3 C 0.8392(6) 0.8495(6) 0.3390(3) 0.115(3) Uani 1 1 d . . . . .
H3A H 0.789039 0.851999 0.296448 0.173 Uiso 1 1 calc R U . . .
H3B H 0.808078 0.843974 0.376499 0.173 Uiso 1 1 calc R U . . .
H3C H 0.881489 0.798181 0.338690 0.173 Uiso 1 1 calc R U . . .
C4 C 0.9014(4) 0.9364(4) 0.3477(2) 0.0699(14) Uani 1 1 d . . . . .
C5 C 0.9504(3) 0.9442(3) 0.2890(2) 0.0512(10) Uani 1 1 d . . . . .
C6 C 1.0499(3) 0.9504(3) 0.22534(18) 0.0423(8) Uani 1 1 d . . . . .
C7 C 1.1395(3) 0.9542(3) 0.19990(19) 0.0436(8) Uani 1 1 d . . . . .
C8 C 1.3072(3) 0.9466(4) 0.2178(3) 0.0744(15) Uani 1 1 d . . . . .
H8 H 1.369975 0.938521 0.247076 0.089 Uiso 1 1 calc R U . . .
C9 C 1.3000(3) 0.9621(4) 0.1499(3) 0.0641(13) Uani 1 1 d . . . . .
H9 H 1.356157 0.965167 0.132602 0.077 Uiso 1 1 calc R U . . .
C10 C 1.2063(3) 0.9731(3) 0.1080(2) 0.0466(9) Uani 1 1 d . . . . .
H10 H 1.199005 0.983454 0.061376 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9545(3) 0.7625(3) 0.0975(2) 0.0450(8) Uani 1 1 d . . . . .
C12 C 1.0526(3) 0.7420(3) 0.1296(2) 0.0612(12) Uani 1 1 d . . . . .
H12 H 1.103387 0.764978 0.111778 0.073 Uiso 1 1 calc R U . . .
C13 C 1.0762(4) 0.6879(4) 0.1875(3) 0.0802(16) Uani 1 1 d . . . . .
H13 H 1.142191 0.674174 0.208114 0.096 Uiso 1 1 calc R U . . .
C14 C 1.0029(5) 0.6551(4) 0.2141(3) 0.0870(18) Uani 1 1 d . . . . .
H14 H 1.018702 0.618586 0.253025 0.104 Uiso 1 1 calc R U . . .
C15 C 0.9061(5) 0.6752(5) 0.1844(3) 0.093(2) Uani 1 1 d . . . . .
H15 H 0.856389 0.652956 0.203602 0.111 Uiso 1 1 calc R U . . .
C16 C 0.8809(4) 0.7283(4) 0.1259(3) 0.0747(15) Uani 1 1 d . . . . .
H16 H 0.814522 0.740966 0.105605 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7997(2) 0.8262(3) -0.0156(2) 0.0417(8) Uani 1 1 d . . . . .
C18 C 0.7687(3) 0.7742(3) -0.0743(2) 0.0592(11) Uani 1 1 d . . . . .
H18 H 0.814955 0.742170 -0.091453 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6690(4) 0.7699(4) -0.1072(3) 0.0796(16) Uani 1 1 d . . . . .
H19 H 0.648517 0.734403 -0.146468 0.096 Uiso 1 1 calc R U . . .
C20 C 0.6002(3) 0.8166(4) -0.0835(3) 0.0792(16) Uani 1 1 d . . . . .
H20 H 0.533620 0.814763 -0.107352 0.095 Uiso 1 1 calc R U . . .
C21 C 0.6289(3) 0.8663(4) -0.0245(3) 0.0812(17) Uani 1 1 d . . . . .
H21 H 0.581701 0.896327 -0.006950 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7286(3) 0.8718(3) 0.0089(3) 0.0631(12) Uani 1 1 d . . . . .
H22 H 0.748155 0.906691 0.048463 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8100(2) 1.1681(3) 0.03194(18) 0.0398(8) Uani 1 1 d . . . . .
C24 C 0.7340(3) 1.1129(3) 0.0416(2) 0.0562(11) Uani 1 1 d . . . . .
H24 H 0.749119 1.059045 0.066028 0.067 Uiso 1 1 calc R U . . .
C25 C 0.6353(3) 1.1374(4) 0.0149(3) 0.0679(13) Uani 1 1 d . . . . .
H25 H 0.584761 1.099709 0.021483 0.081 Uiso 1 1 calc R U . . .
C26 C 0.6122(3) 1.2149(4) -0.0201(2) 0.0687(14) Uani 1 1 d . . . . .
H26 H 0.545922 1.230632 -0.037944 0.082 Uiso 1 1 calc R U . . .
C27 C 0.6864(3) 1.2714(4) -0.0298(3) 0.0687(13) Uani 1 1 d . . . . .
H27 H 0.669985 1.325216 -0.054047 0.082 Uiso 1 1 calc R U . . .
C28 C 0.7857(3) 1.2485(3) -0.0037(2) 0.0526(10) Uani 1 1 d . . . . .
H28 H 0.835586 1.287000 -0.010215 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9670(3) 1.1766(3) 0.15356(19) 0.0432(8) Uani 1 1 d . . . . .
C30 C 0.8936(4) 1.2004(4) 0.1864(2) 0.0640(12) Uani 1 1 d . . . . .
H30 H 0.826847 1.194931 0.163493 0.077 Uiso 1 1 calc R U . . .
C31 C 0.9201(5) 1.2322(5) 0.2530(3) 0.0903(19) Uani 1 1 d . . . . .
H31 H 0.870905 1.248894 0.274705 0.108 Uiso 1 1 calc R U . . .
C32 C 1.0184(6) 1.2394(5) 0.2876(3) 0.093(2) Uani 1 1 d . . . . .
H32 H 1.035652 1.261952 0.332280 0.111 Uiso 1 1 calc R U . . .
C33 C 1.0904(5) 1.2135(4) 0.2564(3) 0.0835(17) Uani 1 1 d . . . . .
H33 H 1.156925 1.217340 0.280152 0.100 Uiso 1 1 calc R U . . .
C34 C 1.0652(3) 1.1815(3) 0.1893(2) 0.0583(11) Uani 1 1 d . . . . .
H34 H 1.114829 1.163246 0.168492 0.070 Uiso 1 1 calc R U . . .
Cl4 Cl 0.61085(9) 0.97735(10) 0.16818(7) 0.0682(3) Uani 1 1 d . . . . .
O1 O 0.6913(3) 0.9209(4) 0.1666(2) 0.1184(19) Uani 1 1 d . . . . .
O2 O 0.6486(5) 1.0692(4) 0.1772(3) 0.134(2) Uani 1 1 d . . . . .
O3 O 0.5708(4) 0.9572(3) 0.2234(3) 0.1099(17) Uani 1 1 d . . . . .
O4 O 0.5384(3) 0.9739(4) 0.1058(3) 0.1179(18) Uani 1 1 d . . . . .
O5 O 1.0075(4) 1.3852(4) 0.0627(3) 0.1258(19) Uani 1 1 d . . . . .
H5 H 1.065516 1.402193 0.071609 0.189 Uiso 1 1 calc DR U . . .
C35 C 0.9604(7) 1.4249(7) 0.1063(5) 0.151(4) Uani 1 1 d . . . . .
H35A H 0.956617 1.489036 0.098226 0.227 Uiso 1 1 calc R U . . .
H35B H 0.996631 1.413336 0.152837 0.227 Uiso 1 1 calc R U . . .
H35C H 0.894491 1.400517 0.098887 0.227 Uiso 1 1 calc R U . . .
O6 O 1.2145(6) 1.4522(6) 0.1005(5) 0.228(5) Uani 1 1 d D U . . .
H6A H 1.232922 1.434828 0.140437 0.342 Uiso 1 1 d R U . . .
C36 C 1.2102(13) 1.5425(8) 0.0974(8) 0.263(8) Uani 1 1 d D U . . .
H36A H 1.173460 1.560944 0.052438 0.395 Uiso 1 1 calc R U . . .
H36B H 1.276369 1.566740 0.106519 0.395 Uiso 1 1 calc R U . . .
H36C H 1.177728 1.564838 0.131120 0.395 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 P1 2.2559(10) . ?
Cu1 P2 2.2588(10) . ?
Cu1 N1 2.118(3) . ?
Cu1 N2 2.233(3) . ?
P1 N6 1.687(3) . ?
P1 C23 1.816(3) . ?
P1 C29 1.825(4) . ?
P2 N6 1.677(3) 3_775 ?
P2 C11 1.824(4) . ?
P2 C17 1.818(3) . ?
N1 C7 1.337(5) . ?
N1 C10 1.342(5) . ?
N2 N3 1.339(4) . ?
N2 C6 1.322(5) . ?
N3 H3 0.8600 . ?
N3 C5 1.341(5) . ?
N4 C5 1.325(5) . ?
N4 C6 1.360(5) . ?
N5 C7 1.330(5) . ?
N5 C8 1.346(6) . ?
N6 H6 0.8600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.517(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.521(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.532(9) . ?
C4 C5 1.504(6) . ?
C6 C7 1.460(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(6) . ?
C11 C16 1.383(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(5) . ?
C17 C22 1.381(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(5) . ?
C23 C28 1.384(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.340(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(6) . ?
C29 C34 1.376(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.361(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(6) . ?
C34 H34 0.9300 . ?
Cl4 O1 1.400(4) . ?
Cl4 O2 1.449(6) . ?
Cl4 O3 1.391(4) . ?
Cl4 O4 1.399(5) . ?
O5 H5 0.8200 . ?
O5 C35 1.350(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O6 H6A 0.8202 . ?
O6 C36 1.335(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 143.61(4) . . ?
N1 Cu1 P1 107.73(9) . . ?
N1 Cu1 P2 106.69(9) . . ?
N1 Cu1 N2 76.51(11) . . ?
N2 Cu1 P1 98.91(9) . . ?
N2 Cu1 P2 100.21(9) . . ?
N6 P1 Cu1 115.89(11) . . ?
N6 P1 C23 104.86(16) . . ?
N6 P1 C29 102.99(17) . . ?
C23 P1 Cu1 120.88(13) . . ?
C23 P1 C29 102.73(17) . . ?
C29 P1 Cu1 107.33(13) . . ?
N6 P2 Cu1 116.67(11) 3_775 . ?
N6 P2 C11 103.56(18) 3_775 . ?
N6 P2 C17 105.43(16) 3_775 . ?
C11 P2 Cu1 107.02(13) . . ?
C17 P2 Cu1 118.45(13) . . ?
C17 P2 C11 104.02(18) . . ?
C7 N1 Cu1 116.8(2) . . ?
C7 N1 C10 116.5(3) . . ?
C10 N1 Cu1 126.7(3) . . ?
N3 N2 Cu1 145.8(2) . . ?
C6 N2 Cu1 111.2(2) . . ?
C6 N2 N3 102.7(3) . . ?
N2 N3 H3 124.6 . . ?
N2 N3 C5 110.7(3) . . ?
C5 N3 H3 124.6 . . ?
C5 N4 C6 103.3(3) . . ?
C7 N5 C8 115.9(4) . . ?
P1 N6 H6 117.8 . . ?
P2 N6 P1 124.35(19) 3_775 . ?
P2 N6 H6 117.8 3_775 . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 111.4(6) . . ?
C1 C4 C3 110.9(6) . . ?
C2 C4 C3 107.4(5) . . ?
C5 C4 C1 108.4(5) . . ?
C5 C4 C2 109.6(4) . . ?
C5 C4 C3 109.1(5) . . ?
N3 C5 C4 123.3(4) . . ?
N4 C5 N3 109.2(3) . . ?
N4 C5 C4 127.5(4) . . ?
N2 C6 N4 114.1(3) . . ?
N2 C6 C7 119.9(3) . . ?
N4 C6 C7 126.0(3) . . ?
N1 C7 C6 115.5(3) . . ?
N5 C7 N1 125.8(4) . . ?
N5 C7 C6 118.6(4) . . ?
N5 C8 H8 118.6 . . ?
N5 C8 C9 122.7(4) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.1(4) . . ?
C10 C9 H9 121.4 . . ?
N1 C10 C9 122.0(4) . . ?
N1 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 P2 118.6(3) . . ?
C16 C11 P2 122.9(4) . . ?
C16 C11 C12 118.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P2 123.4(3) . . ?
C22 C17 P2 118.1(3) . . ?
C22 C17 C18 118.3(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(5) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 121.2(5) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 P1 118.0(3) . . ?
C28 C23 P1 123.2(3) . . ?
C28 C23 C24 118.8(4) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.7(4) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 P1 122.0(3) . . ?
C34 C29 P1 118.6(3) . . ?
C34 C29 C30 119.2(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.1(5) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O1 Cl4 O2 107.1(4) . . ?
O3 Cl4 O1 111.7(3) . . ?
O3 Cl4 O2 107.7(3) . . ?
O3 Cl4 O4 111.4(4) . . ?
O4 Cl4 O1 111.0(3) . . ?
O4 Cl4 O2 107.7(4) . . ?
C35 O5 H5 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 O6 H6A 110.9 . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
O6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N6 P2 20.7(2) . . . 3_775 ?
Cu1 P1 C23 C24 30.7(4) . . . . ?
Cu1 P1 C23 C28 -148.9(3) . . . . ?
Cu1 P1 C29 C30 -107.2(4) . . . . ?
Cu1 P1 C29 C34 67.9(4) . . . . ?
Cu1 P2 C11 C12 -70.5(4) . . . . ?
Cu1 P2 C11 C16 101.0(4) . . . . ?
Cu1 P2 C17 C18 143.4(4) . . . . ?
Cu1 P2 C17 C22 -31.8(4) . . . . ?
Cu1 N1 C7 N5 178.4(4) . . . . ?
Cu1 N1 C7 C6 -1.5(5) . . . . ?
Cu1 N1 C10 C9 -178.4(3) . . . . ?
Cu1 N2 N3 C5 -172.3(4) . . . . ?
Cu1 N2 C6 N4 175.2(3) . . . . ?
Cu1 N2 C6 C7 -3.2(5) . . . . ?
P1 C23 C24 C25 -178.6(4) . . . . ?
P1 C23 C28 C27 178.6(4) . . . . ?
P1 C29 C30 C31 177.9(5) . . . . ?
P1 C29 C34 C33 -178.0(4) . . . . ?
P2 C11 C12 C13 172.9(4) . . . . ?
P2 C11 C16 C15 -171.7(5) . . . . ?
P2 C17 C18 C19 -174.4(4) . . . . ?
P2 C17 C22 C21 175.0(4) . . . . ?
N2 N3 C5 N4 -0.5(5) . . . . ?
N2 N3 C5 C4 -179.4(4) . . . . ?
N2 C6 C7 N1 3.3(6) . . . . ?
N2 C6 C7 N5 -176.6(4) . . . . ?
N3 N2 C6 N4 -0.6(5) . . . . ?
N3 N2 C6 C7 -178.9(4) . . . . ?
N4 C6 C7 N1 -174.8(4) . . . . ?
N4 C6 C7 N5 5.2(7) . . . . ?
N5 C8 C9 C10 -0.4(9) . . . . ?
N6 P1 C23 C24 163.9(3) . . . . ?
N6 P1 C23 C28 -15.6(4) . . . . ?
N6 P1 C29 C30 130.0(4) . . . . ?
N6 P1 C29 C34 -54.8(4) . . . . ?
N6 P2 C11 C12 53.4(4) 3_775 . . . ?
N6 P2 C11 C16 -135.1(4) 3_775 . . . ?
N6 P2 C17 C18 10.6(4) 3_775 . . . ?
N6 P2 C17 C22 -164.6(4) 3_775 . . . ?
C1 C4 C5 N3 -57.8(8) . . . . ?
C1 C4 C5 N4 123.5(7) . . . . ?
C2 C4 C5 N3 -179.6(5) . . . . ?
C2 C4 C5 N4 1.7(8) . . . . ?
C3 C4 C5 N3 63.1(7) . . . . ?
C3 C4 C5 N4 -115.6(6) . . . . ?
C5 N4 C6 N2 0.3(5) . . . . ?
C5 N4 C6 C7 178.5(4) . . . . ?
C6 N2 N3 C5 0.6(4) . . . . ?
C6 N4 C5 N3 0.1(5) . . . . ?
C6 N4 C5 C4 179.0(5) . . . . ?
C7 N1 C10 C9 -0.2(6) . . . . ?
C7 N5 C8 C9 0.3(9) . . . . ?
C8 N5 C7 N1 0.0(8) . . . . ?
C8 N5 C7 C6 179.9(5) . . . . ?
C8 C9 C10 N1 0.4(7) . . . . ?
C10 N1 C7 N5 0.0(6) . . . . ?
C10 N1 C7 C6 -179.9(4) . . . . ?
C11 P2 C17 C18 -98.0(4) . . . . ?
C11 P2 C17 C22 86.8(4) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C12 C11 C16 C15 -0.2(8) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C13 C14 C15 C16 1.0(11) . . . . ?
C14 C15 C16 C11 -0.8(10) . . . . ?
C16 C11 C12 C13 0.9(8) . . . . ?
C17 P2 C11 C12 163.4(4) . . . . ?
C17 P2 C11 C16 -25.1(4) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
C18 C17 C22 C21 -0.5(8) . . . . ?
C18 C19 C20 C21 -2.4(10) . . . . ?
C19 C20 C21 C22 2.8(10) . . . . ?
C20 C21 C22 C17 -1.4(9) . . . . ?
C22 C17 C18 C19 0.9(7) . . . . ?
C23 P1 N6 P2 -115.3(2) . . . 3_775 ?
C23 P1 C29 C30 21.2(4) . . . . ?
C23 P1 C29 C34 -163.6(3) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C23 C28 C27 -0.9(6) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
C28 C23 C24 C25 0.9(7) . . . . ?
C29 P1 N6 P2 137.6(2) . . . 3_775 ?
C29 P1 C23 C24 -88.7(3) . . . . ?
C29 P1 C23 C28 91.7(4) . . . . ?
C29 C30 C31 C32 -0.9(10) . . . . ?
C30 C29 C34 C33 -2.8(7) . . . . ?
C30 C31 C32 C33 -1.2(11) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
C32 C33 C34 C29 0.7(9) . . . . ?
C34 C29 C30 C31 2.8(8) . . . . ?

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

data_1d
_database_code_depnum_ccdc_archive 'CCDC 2286894'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C68 H68 Cu2 N12 P4, 2(Cl O4), 4(C H2 Cl2)'
_chemical_formula_sum            'C72 H76 Cl10 Cu2 N12 O8 P4'
_chemical_formula_weight         1842.994
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.9861(5)
_cell_length_b                   13.9800(6)
_cell_length_c                   16.0424(7)
_cell_angle_alpha                99.272(4)
_cell_angle_beta                 105.477(4)
_cell_angle_gamma                96.117(4)
_cell_volume                     2314.36(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12015
_cell_measurement_temperature    297
_cell_measurement_theta_max      29.2930
_cell_measurement_theta_min      2.3030
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             946.915
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.9909
_diffrn_reflns_Laue_measured_fraction_max 0.9909
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26563
_diffrn_reflns_point_group_measured_fraction_full 0.9909
_diffrn_reflns_point_group_measured_fraction_max 0.9909
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.20
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9909
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.29 148.71   1.00    8.00    --  -16.73  73.91 127.19  203
  2  ω    -54.29 148.71   1.00    8.00    --  -16.73  73.91  25.19  203
  3  ω    -54.29 148.71   1.00    8.00    --  -16.73  73.91 -79.81  203
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0432992000
_diffrn_orient_matrix_UB_12      0.0204050000
_diffrn_orient_matrix_UB_13      0.0208863000
_diffrn_orient_matrix_UB_21      -0.0521910000
_diffrn_orient_matrix_UB_22      -0.0288461000
_diffrn_orient_matrix_UB_23      -0.0341221000
_diffrn_orient_matrix_UB_31      0.0017453000
_diffrn_orient_matrix_UB_32      -0.0382281000
_diffrn_orient_matrix_UB_33      0.0242885000
_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'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6454
_reflns_number_total             8082
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.3786
_refine_diff_density_min         -0.5425
_refine_diff_density_rms         0.1911
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             9.2624
_refine_ls_goodness_of_fit_ref   1.0588
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8082
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.0494
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         -0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1893P)²+1.9634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2496
_refine_ls_wR_factor_ref         0.2737
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C33A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Rigid body (RIGU) restrains
 Cl2, Cl5, C9, Cl3, Cl7, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C17, C17A, C31, C31A, C33, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C17A)=Sof(H17d)=Sof(H17e)=Sof(H17f)=Sof(C31A)=Sof(H31d)=Sof(H31e)=
 Sof(H31f)=Sof(C33A)=Sof(H33d)=Sof(H33e)=Sof(H33f)=1-FVAR(1)
 Sof(C17)=Sof(H17a)=Sof(H17b)=Sof(H17c)=Sof(C31)=Sof(H31a)=Sof(H31b)=Sof(H31c)=
 Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(H33c)=FVAR(1)
 Fixed Sof: Cl2(0.5) Cl5(0.5) C9(0.5) H9a(0.5) H9b(0.5) Cl3(0.5) Cl7(0.5)
 C35(0.5) H35a(0.5) H35b(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C35(H35a,H35b), C2(H2a,H2b)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C3(H3a), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C29(H29), C30(H30), C32(H32), C34(H34),
 C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C17A(H17d,H17e,H17f), C31(H31a,H31b,H31c), C31A(H31d,
 H31e,H31f), C33(H33a,H33b,H33c), C33A(H33d,H33e,H33f)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cu1 Cu 0.50173(5) 0.93169(4) 0.40713(3) 0.0419(2) Uani 1.000000 . . .
P1 P 0.70441(12) 0.92772(8) 0.48547(8) 0.0403(3) Uani 1.000000 . . .
P2 P 0.70491(12) 1.11737(9) 0.60187(8) 0.0412(3) Uani 1.000000 . . .
N1 N 0.5068(4) 1.0474(3) 0.3362(3) 0.0418(9) Uani 1.000000 . . .
N4 N 0.5015(5) 0.8750(3) 0.1379(3) 0.0561(11) Uani 1.000000 . . .
N3 N 0.5009(5) 0.7683(3) 0.2226(3) 0.0522(10) Uani 1.000000 . . .
H3 H 0.5006(5) 0.7129(3) 0.2393(3) 0.0626(13) Uiso 1.000000 R . .
N2 N 0.5030(4) 0.8550(3) 0.2744(2) 0.0450(9) Uani 1.000000 . . .
N5 N 0.5072(7) 1.0814(4) 0.1960(3) 0.0738(16) Uani 1.000000 . . .
N6 N 0.7800(4) 1.0319(3) 0.5582(3) 0.0456(9) Uani 1.000000 . . .
H6 H 0.8622(4) 1.0421(3) 0.5741(3) 0.0548(11) Uiso 1.000000 R . .
C1 C 0.7945(5) 0.9167(4) 0.4050(3) 0.0508(12) Uani 1.000000 . . .
C3 C 0.8017(11) 1.3943(6) 0.4996(8) 0.123(4) Uani 1.000000 . . .
H3a H 0.8177(11) 1.4498(6) 0.4768(8) 0.148(4) Uiso 1.000000 R . .
C4 C 0.5047(5) 1.0208(4) 0.2513(3) 0.0488(11) Uani 1.000000 . . .
C5 C 0.8020(6) 1.0629(7) 0.7615(4) 0.080(2) Uani 1.000000 . . .
H5 H 0.7724(6) 0.9993(7) 0.7291(4) 0.096(3) Uiso 1.000000 R . .
C6 C 0.5033(5) 0.9172(4) 0.2200(3) 0.0444(11) Uani 1.000000 . . .
C7 C 0.9041(11) 1.1704(15) 0.8986(6) 0.146(6) Uani 1.000000 . . .
H7 H 0.9462(11) 1.1809(15) 0.9586(6) 0.176(7) Uiso 1.000000 R . .
C8 C 0.7514(5) 1.2266(4) 0.5637(4) 0.0531(12) Uani 1.000000 . . .
C10 C 0.7449(5) 0.8289(4) 0.5426(4) 0.0533(12) Uani 1.000000 . . .
C11 C 0.4950(8) 0.6975(5) 0.0688(4) 0.0801(17) Uani 1.000000 . U .
C12 C 0.5110(8) 1.2111(4) 0.3138(4) 0.077(2) Uani 1.000000 . . .
H12 H 0.5131(8) 1.2774(4) 0.3353(4) 0.093(2) Uiso 1.000000 R . .
C13 C 0.8723(11) 0.7597(7) 0.6557(7) 0.129(4) Uani 1.000000 . . .
H13 H 0.9431(11) 0.7674(7) 0.7047(7) 0.155(5) Uiso 1.000000 R . .
C14 C 0.5097(6) 1.1415(4) 0.3655(4) 0.0539(13) Uani 1.000000 . . .
H14 H 0.5110(6) 1.1619(4) 0.4239(4) 0.0647(15) Uiso 1.000000 R . .
C15 C 0.8902(11) 1.2487(11) 0.8573(7) 0.143(5) Uani 1.000000 . . .
H15 H 0.9162(11) 1.3118(11) 0.8912(7) 0.171(6) Uiso 1.000000 R . .
C16 C 0.8097(6) 0.9939(5) 0.3637(4) 0.0649(15) Uani 1.000000 . . .
H16 H 0.7871(6) 1.0537(5) 0.3838(4) 0.0779(19) Uiso 1.000000 R . .
C17 C 0.413(3) 0.6072(17) 0.0717(16) 0.098(4) Uani 0.46(2) . U 1
H17a H 0.331(5) 0.622(3) 0.073(10) 0.148(7) Uiso 0.46(2) GR . 1
H17b H 0.405(12) 0.558(4) 0.020(5) 0.148(7) Uiso 0.46(2) GR . 1
H17c H 0.452(8) 0.583(6) 0.124(6) 0.148(7) Uiso 0.46(2) GR . 1
C17A C 0.369(2) 0.6307(14) 0.0465(13) 0.093(4) Uani 0.54(2) . U 2
H17d H 0.300(2) 0.667(3) 0.028(8) 0.139(6) Uiso 0.54(2) GR . 2
H17e H 0.365(6) 0.577(5) -0.000(6) 0.139(6) Uiso 0.54(2) GR . 2
H17f H 0.361(5) 0.606(7) 0.098(3) 0.139(6) Uiso 0.54(2) GR . 2
C18 C 0.8598(7) 0.9825(8) 0.2907(5) 0.092(3) Uani 1.000000 . . .
H18 H 0.8723(7) 1.0348(8) 0.2631(5) 0.111(3) Uiso 1.000000 R . .
C19 C 0.8460(8) 0.8410(5) 0.6168(5) 0.087(2) Uani 1.000000 . . .
H19 H 0.8964(8) 0.9020(5) 0.6410(5) 0.105(3) Uiso 1.000000 R . .
C20 C 0.8271(7) 0.8277(6) 0.3744(5) 0.081(2) Uani 1.000000 . . .
H20 H 0.8175(7) 0.7750(6) 0.4021(5) 0.097(2) Uiso 1.000000 R . .
C21 C 0.8752(8) 0.8173(9) 0.3006(6) 0.107(3) Uani 1.000000 . . .
H21 H 0.8967(8) 0.7573(9) 0.2798(6) 0.128(4) Uiso 1.000000 R . .
C22 C 0.8467(7) 1.2354(5) 0.5235(5) 0.0728(17) Uani 1.000000 . . .
H22 H 0.8942(7) 1.1848(5) 0.5176(5) 0.087(2) Uiso 1.000000 R . .
C23 C 0.7085(10) 1.3881(5) 0.5404(7) 0.109(3) Uani 1.000000 . . .
H23 H 0.6625(10) 1.4395(5) 0.5471(7) 0.131(4) Uiso 1.000000 R . .
C24 C 0.5090(9) 1.1760(5) 0.2283(4) 0.089(2) Uani 1.000000 . . .
H24 H 0.5089(9) 1.2204(5) 0.1909(4) 0.107(3) Uiso 1.000000 R . .
C25 C 0.8575(8) 1.0783(11) 0.8529(6) 0.121(4) Uani 1.000000 . . .
H25 H 0.8619(8) 1.0255(11) 0.8817(6) 0.146(5) Uiso 1.000000 R . .
C26 C 0.4996(6) 0.7811(4) 0.1413(3) 0.0597(14) Uani 1.000000 . . .
C27 C 0.8727(10) 1.3201(6) 0.4914(7) 0.107(3) Uani 1.000000 . . .
H27 H 0.9377(10) 1.3262(6) 0.4647(7) 0.128(4) Uiso 1.000000 R . .
C28 C 0.7909(5) 1.1421(5) 0.7186(3) 0.0603(14) Uani 1.000000 . . .
C29 C 0.8386(8) 1.2372(7) 0.7669(5) 0.095(3) Uani 1.000000 . . .
H29 H 0.8359(8) 1.2909(7) 0.7393(5) 0.114(3) Uiso 1.000000 R . .
C30 C 0.8900(8) 0.8908(9) 0.2609(5) 0.100(3) Uani 1.000000 . . .
H30 H 0.9210(8) 0.8819(9) 0.2122(5) 0.120(3) Uiso 1.000000 R . .
C31 C 0.449(3) 0.7292(15) -0.0215(12) 0.088(4) Uani 0.46(2) . U 1
H31a H 0.501(9) 0.790(5) -0.020(3) 0.133(6) Uiso 0.46(2) GR . 1
H31b H 0.458(13) 0.679(5) -0.0674(17) 0.133(6) Uiso 0.46(2) GR . 1
H31c H 0.361(5) 0.738(10) -0.033(4) 0.133(6) Uiso 0.46(2) GR . 1
C31A C 0.519(2) 0.7405(13) -0.0115(10) 0.086(4) Uani 0.54(2) . U 2
H31d H 0.500(11) 0.6884(18) -0.062(2) 0.129(6) Uiso 0.54(2) GR . 2
H31e H 0.464(8) 0.789(6) -0.024(5) 0.129(6) Uiso 0.54(2) GR . 2
H31f H 0.607(4) 0.771(8) 0.003(3) 0.129(6) Uiso 0.54(2) GR . 2
C32 C 0.8001(11) 0.6724(6) 0.6252(6) 0.109(3) Uani 1.000000 . . .
H32 H 0.8176(11) 0.6205(6) 0.6538(6) 0.131(4) Uiso 1.000000 R . .
C33 C 0.646(2) 0.6750(18) 0.0931(15) 0.095(5) Uani 0.46(2) . U 1
H33a H 0.650(3) 0.614(6) 0.057(7) 0.143(7) Uiso 0.46(2) GR . 1
H33b H 0.700(3) 0.728(6) 0.082(9) 0.143(7) Uiso 0.46(2) GR . 1
H33c H 0.675(5) 0.670(11) 0.154(3) 0.143(7) Uiso 0.46(2) GR . 1
C33A C 0.601(2) 0.6417(14) 0.0976(11) 0.086(3) Uani 0.54(2) . U 2
H33d H 0.568(3) 0.580(4) 0.109(8) 0.129(5) Uiso 0.54(2) GR . 2
H33e H 0.643(8) 0.630(8) 0.052(3) 0.129(5) Uiso 0.54(2) GR . 2
H33f H 0.662(6) 0.679(4) 0.151(4) 0.129(5) Uiso 0.54(2) GR . 2
C34 C 0.6830(7) 1.3035(4) 0.5719(5) 0.0757(18) Uani 1.000000 . . .
H34 H 0.6185(7) 1.2983(4) 0.5992(5) 0.091(2) Uiso 1.000000 R . .
C36 C 0.7007(9) 0.6603(5) 0.5516(6) 0.103(3) Uani 1.000000 . . .
H36 H 0.6516(9) 0.5986(5) 0.5277(6) 0.123(3) Uiso 1.000000 R . .
C37 C 0.6715(7) 0.7381(4) 0.5118(5) 0.0751(18) Uani 1.000000 . . .
H37 H 0.6002(7) 0.7289(4) 0.4629(5) 0.090(2) Uiso 1.000000 R . .
Cl1 Cl 0.5178(3) 0.51576(13) 0.29768(14) 0.1042(8) Uani 1.000000 . . .
O1 O 0.5108(9) 0.4455(5) 0.2248(6) 0.149(3) Uani 1.000000 . . .
O2 O 0.636(2) 0.5803(10) 0.3224(10) 0.306(12) Uani 1.000000 . . .
O3 O 0.444(2) 0.5822(9) 0.2789(8) 0.273(10) Uani 1.000000 . . .
O4 O 0.5127(10) 0.4781(6) 0.3685(6) 0.160(3) Uani 1.000000 . . .
Cl2 Cl 0.1664(10) 0.2672(8) 0.1225(5) 0.198(4) Uani 0.500000 . U .
Cl5 Cl 0.1170(11) 0.4358(7) 0.0486(7) 0.218(4) Uani 0.500000 . U .
C9 C 0.181(4) 0.372(3) 0.129(3) 0.221(10) Uani 0.500000 . U .
H9a H 0.151(4) 0.397(3) 0.179(3) 0.265(12) Uiso 0.500000 R . .
H9b H 0.272(4) 0.394(3) 0.147(3) 0.265(12) Uiso 0.500000 R . .
Cl3 Cl 0.0369(12) 0.4609(8) 0.7253(16) 0.364(12) Uani 0.500000 . U .
Cl7 Cl 0.1663(8) 0.6416(6) 0.7537(7) 0.179(3) Uani 0.500000 . U .
C35 C 0.176(3) 0.5315(19) 0.767(2) 0.152(7) Uani 0.500000 . U .
H35a H 0.208(3) 0.5312(19) 0.829(2) 0.182(8) Uiso 0.500000 R . .
H35b H 0.237(3) 0.5058(19) 0.739(2) 0.182(8) Uiso 0.500000 R . .
Cl4 Cl 0.7849(5) -0.0643(3) 0.0180(3) 0.1817(18) Uani 1.000000 . . .
Cl6 Cl 0.7952(5) 0.1317(3) 0.1056(3) 0.1824(17) Uani 1.000000 . . .
C2 C 0.6981(11) 0.0284(8) 0.0439(7) 0.122(3) Uani 1.000000 . . .
H2a H 0.6461(11) 0.0431(8) -0.0102(7) 0.146(4) Uiso 1.000000 R . .
H2b H 0.6412(11) 0.0054(8) 0.0759(7) 0.146(4) Uiso 1.000000 R . .


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 P1 2.2574(13) . ?
Cu1 P2 2.2597(13) 2_676 ?
Cu1 N1 2.127(4) . ?
Cu1 N2 2.229(4) . ?
P1 N6 1.688(4) . ?
P1 C1 1.822(5) . ?
P1 C10 1.807(5) . ?
P2 N6 1.687(4) . ?
P2 C8 1.808(5) . ?
P2 C28 1.815(5) . ?
N1 C4 1.346(6) . ?
N1 C14 1.317(6) . ?
N4 C6 1.349(6) . ?
N4 C26 1.321(7) . ?
N3 H3 0.8600 . ?
N3 N2 1.349(5) . ?
N3 C26 1.341(7) . ?
N2 C6 1.327(6) . ?
N5 C4 1.324(7) . ?
N5 C24 1.336(8) . ?
N6 H6 0.8600 . ?
C1 C16 1.372(8) . ?
C1 C20 1.382(9) . ?
C3 H3a 0.9300 . ?
C3 C23 1.356(13) . ?
C3 C27 1.373(13) . ?
C4 C6 1.452(7) . ?
C5 H5 0.9300 . ?
C5 C25 1.401(10) . ?
C5 C28 1.394(10) . ?
C7 H7 0.9300 . ?
C7 C15 1.37(2) . ?
C7 C25 1.346(19) . ?
C8 C22 1.373(8) . ?
C8 C34 1.385(8) . ?
C10 C19 1.367(9) . ?
C10 C37 1.369(8) . ?
C11 C17 1.48(2) . ?
C11 C17A 1.51(2) . ?
C11 C26 1.496(8) . ?
C11 C31 1.55(2) . ?
C11 C31A 1.577(18) . ?
C11 C33 1.68(2) . ?
C11 C33A 1.484(19) . ?
C12 H12 0.9300 . ?
C12 C14 1.379(8) . ?
C12 C24 1.374(9) . ?
C13 H13 0.9300 . ?
C13 C19 1.403(10) . ?
C13 C32 1.323(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C29 1.385(14) . ?
C16 H16 0.9300 . ?
C16 C18 1.415(9) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C17A H17d 0.9600 . ?
C17A H17e 0.9600 . ?
C17A H17f 0.9600 . ?
C18 H18 0.9300 . ?
C18 C30 1.400(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.413(11) . ?
C21 H21 0.9300 . ?
C21 C30 1.311(14) . ?
C22 H22 0.9300 . ?
C22 C27 1.396(10) . ?
C23 H23 0.9300 . ?
C23 C34 1.390(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.395(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C31A H31d 0.9600 . ?
C31A H31e 0.9600 . ?
C31A H31f 0.9600 . ?
C32 H32 0.9300 . ?
C32 C36 1.350(12) . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C33A H33d 0.9600 . ?
C33A H33e 0.9600 . ?
C33A H33f 0.9600 . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.372(9) . ?
C37 H37 0.9300 . ?
Cl1 O1 1.380(7) . ?
Cl1 O2 1.418(14) . ?
Cl1 O3 1.313(11) . ?
Cl1 O4 1.339(7) . ?
Cl2 C9 1.44(4) . ?
Cl5 C9 1.72(4) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
Cl3 C35 1.64(3) . ?
Cl7 C35 1.60(3) . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
Cl4 C2 1.750(12) . ?
Cl6 C2 1.689(12) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 142.82(5) 2_676 . ?
N1 Cu1 P1 107.70(11) . . ?
N1 Cu1 P2 107.58(11) . 2_676 ?
N2 Cu1 P1 99.98(11) . . ?
N2 Cu1 P2 99.11(12) . 2_676 ?
N2 Cu1 N1 76.73(14) . . ?
N6 P1 Cu1 115.46(15) . . ?
C1 P1 Cu1 105.32(17) . . ?
C1 P1 N6 103.9(2) . . ?
C10 P1 Cu1 121.7(2) . . ?
C10 P1 N6 105.5(2) . . ?
C10 P1 C1 102.8(3) . . ?
N6 P2 Cu1 116.12(16) . 2_676 ?
C8 P2 Cu1 120.86(19) . 2_676 ?
C8 P2 N6 104.4(2) . . ?
C28 P2 Cu1 105.75(18) . 2_676 ?
C28 P2 N6 103.0(3) . . ?
C28 P2 C8 104.8(3) . . ?
C4 N1 Cu1 116.0(3) . . ?
C14 N1 Cu1 127.4(3) . . ?
C14 N1 C4 116.6(4) . . ?
C26 N4 C6 103.6(4) . . ?
N2 N3 H3 124.9(2) . . ?
C26 N3 H3 124.9(3) . . ?
C26 N3 N2 110.2(4) . . ?
N3 N2 Cu1 146.2(3) . . ?
C6 N2 Cu1 111.4(3) . . ?
C6 N2 N3 102.4(4) . . ?
C24 N5 C4 116.0(5) . . ?
P2 N6 P1 124.3(3) . . ?
H6 N6 P1 117.83(14) . . ?
H6 N6 P2 117.83(15) . . ?
C16 C1 P1 118.2(4) . . ?
C20 C1 P1 121.1(5) . . ?
C20 C1 C16 119.7(5) . . ?
C23 C3 H3a 119.4(5) . . ?
C27 C3 H3a 119.4(5) . . ?
C27 C3 C23 121.2(7) . . ?
N5 C4 N1 125.4(5) . . ?
C6 C4 N1 116.1(4) . . ?
C6 C4 N5 118.4(4) . . ?
C25 C5 H5 119.7(7) . . ?
C28 C5 H5 119.7(4) . . ?
C28 C5 C25 120.5(9) . . ?
N2 C6 N4 114.3(4) . . ?
C4 C6 N4 125.9(4) . . ?
C4 C6 N2 119.8(4) . . ?
C15 C7 H7 119.7(7) . . ?
C25 C7 H7 119.7(7) . . ?
C25 C7 C15 120.5(9) . . ?
C22 C8 P2 123.5(4) . . ?
C34 C8 P2 117.9(4) . . ?
C34 C8 C22 118.5(5) . . ?
C19 C10 P1 122.7(5) . . ?
C37 C10 P1 119.5(4) . . ?
C37 C10 C19 117.8(5) . . ?
C17A C11 C17 26.9(10) . . ?
C26 C11 C17 112.3(10) . . ?
C26 C11 C17A 108.7(9) . . ?
C31 C11 C17 111.4(13) . . ?
C31 C11 C17A 89.1(12) . . ?
C31 C11 C26 109.3(9) . . ?
C31A C11 C17 131.1(12) . . ?
C31A C11 C17A 113.7(11) . . ?
C31A C11 C26 108.6(8) . . ?
C31A C11 C31 26.9(9) . . ?
C33 C11 C17 106.9(13) . . ?
C33 C11 C17A 131.8(12) . . ?
C33 C11 C26 103.2(9) . . ?
C33 C11 C31 113.4(12) . . ?
C33 C11 C31A 88.1(11) . . ?
C33A C11 C17 83.8(12) . . ?
C33A C11 C17A 109.5(11) . . ?
C33A C11 C26 110.2(8) . . ?
C33A C11 C31 127.3(11) . . ?
C33A C11 C31A 106.1(11) . . ?
C33A C11 C33 23.4(9) . . ?
C14 C12 H12 122.3(3) . . ?
C24 C12 H12 122.3(3) . . ?
C24 C12 C14 115.4(5) . . ?
C19 C13 H13 118.8(5) . . ?
C32 C13 H13 118.8(5) . . ?
C32 C13 C19 122.5(8) . . ?
C12 C14 N1 123.2(5) . . ?
H14 C14 N1 118.4(3) . . ?
H14 C14 C12 118.4(3) . . ?
H15 C15 C7 118.8(7) . . ?
C29 C15 C7 122.3(11) . . ?
C29 C15 H15 118.8(8) . . ?
H16 C16 C1 120.0(3) . . ?
C18 C16 C1 120.0(7) . . ?
C18 C16 H16 120.0(5) . . ?
H17a C17 C11 109.5 . . ?
H17b C17 C11 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C11 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H17d C17A C11 109.5 . . ?
H17e C17A C11 109.5 . . ?
H17e C17A H17d 109.5 . . ?
H17f C17A C11 109.5 . . ?
H17f C17A H17d 109.5 . . ?
H17f C17A H17e 109.5 . . ?
H18 C18 C16 120.7(5) . . ?
C30 C18 C16 118.5(8) . . ?
C30 C18 H18 120.7(5) . . ?
C13 C19 C10 118.9(7) . . ?
H19 C19 C10 120.6(4) . . ?
H19 C19 C13 120.6(5) . . ?
H20 C20 C1 120.3(4) . . ?
C21 C20 C1 119.5(8) . . ?
C21 C20 H20 120.3(6) . . ?
H21 C21 C20 119.5(6) . . ?
C30 C21 C20 121.1(9) . . ?
C30 C21 H21 119.5(5) . . ?
H22 C22 C8 119.9(3) . . ?
C27 C22 C8 120.3(7) . . ?
C27 C22 H22 119.9(5) . . ?
H23 C23 C3 120.6(5) . . ?
C34 C23 C3 118.8(8) . . ?
C34 C23 H23 120.6(5) . . ?
C12 C24 N5 123.5(5) . . ?
H24 C24 N5 118.3(3) . . ?
H24 C24 C12 118.3(3) . . ?
C7 C25 C5 119.2(11) . . ?
H25 C25 C5 120.4(7) . . ?
H25 C25 C7 120.4(7) . . ?
N3 C26 N4 109.5(4) . . ?
C11 C26 N4 128.2(5) . . ?
C11 C26 N3 122.3(5) . . ?
C22 C27 C3 119.7(8) . . ?
H27 C27 C3 120.2(5) . . ?
H27 C27 C22 120.2(5) . . ?
C5 C28 P2 118.0(5) . . ?
C29 C28 P2 122.2(6) . . ?
C29 C28 C5 119.6(6) . . ?
C28 C29 C15 117.6(10) . . ?
H29 C29 C15 121.2(8) . . ?
H29 C29 C28 121.2(5) . . ?
C21 C30 C18 121.1(7) . . ?
H30 C30 C18 119.4(5) . . ?
H30 C30 C21 119.4(5) . . ?
H31a C31 C11 109.5 . . ?
H31b C31 C11 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C11 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H31d C31A C11 109.5 . . ?
H31e C31A C11 109.5 . . ?
H31e C31A H31d 109.5 . . ?
H31f C31A C11 109.5 . . ?
H31f C31A H31d 109.5 . . ?
H31f C31A H31e 109.5 . . ?
H32 C32 C13 120.7(5) . . ?
C36 C32 C13 118.7(7) . . ?
C36 C32 H32 120.7(4) . . ?
H33a C33 C11 109.5 . . ?
H33b C33 C11 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C11 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H33d C33A C11 109.5 . . ?
H33e C33A C11 109.5 . . ?
H33e C33A H33d 109.5 . . ?
H33f C33A C11 109.5 . . ?
H33f C33A H33d 109.5 . . ?
H33f C33A H33e 109.5 . . ?
C23 C34 C8 121.6(7) . . ?
H34 C34 C8 119.2(4) . . ?
H34 C34 C23 119.2(5) . . ?
H36 C36 C32 119.7(4) . . ?
C37 C36 C32 120.6(7) . . ?
C37 C36 H36 119.7(5) . . ?
C36 C37 C10 121.5(7) . . ?
H37 C37 C10 119.2(3) . . ?
H37 C37 C36 119.2(5) . . ?
O2 Cl1 O1 109.7(7) . . ?
O3 Cl1 O1 112.9(7) . . ?
O3 Cl1 O2 96.3(11) . . ?
O4 Cl1 O1 113.3(6) . . ?
O4 Cl1 O2 106.4(9) . . ?
O4 Cl1 O3 116.4(7) . . ?
Cl5 C9 Cl2 128(3) . . ?
H9a C9 Cl2 105.4(18) . . ?
H9a C9 Cl5 105.4(15) . . ?
H9b C9 Cl2 105.4(19) . . ?
H9b C9 Cl5 105.4(15) . . ?
H9b C9 H9a 106.00141(8) . . ?
Cl7 C35 Cl3 111.2(18) . . ?
H35a C35 Cl3 109.4(14) . . ?
H35a C35 Cl7 109.4(11) . . ?
H35b C35 Cl3 109.4(13) . . ?
H35b C35 Cl7 109.4(11) . . ?
H35b C35 H35a 108.01390842(3) . . ?
Cl6 C2 Cl4 111.8(7) . . ?
H2a C2 Cl4 109.3(4) . . ?
H2a C2 Cl6 109.3(3) . . ?
H2b C2 Cl4 109.3(3) . . ?
H2b C2 Cl6 109.3(4) . . ?
H2b C2 H2a 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N6 P2 23.16(9) . . . . ?
Cu1 P2 N6 P1 18.29(9) 2_676 . . . ?
Cu1 N1 C4 N5 -180.0(5) . . . . ?
Cu1 N1 C4 C6 -1.9(4) . . . . ?
Cu1 N1 C14 C12 -179.0(6) . . . . ?
Cu1 N2 N3 C26 177.7(7) . . . . ?
Cu1 N2 C6 N4 -178.8(4) . . . . ?
Cu1 N2 C6 C4 0.9(4) . . . . ?
P1 N6 P2 C8 -117.4(3) . . . . ?
P1 N6 P2 C28 133.4(3) . . . . ?
P1 C1 C16 C18 -169.4(5) . . . . ?
P1 C1 C20 C21 168.1(6) . . . . ?
P1 C10 C19 C13 -178.5(8) . . . . ?
P1 C10 C37 C36 178.1(7) . . . . ?
P2 C8 C22 C27 176.5(7) . . . . ?
P2 C8 C34 C23 -176.9(7) . . . . ?
P2 C28 C5 C25 -174.4(5) . . . . ?
P2 C28 C29 C15 173.0(7) . . . . ?
N1 C4 N5 C24 -1.6(8) . . . . ?
N1 C4 C6 N4 -179.8(5) . . . . ?
N1 C4 C6 N2 0.6(6) . . . . ?
N1 C14 C12 C24 -0.0(8) . . . . ?
N4 C6 N2 N3 -0.0(5) . . . . ?
N4 C6 C4 N5 -1.5(7) . . . . ?
N4 C26 N3 N2 0.4(6) . . . . ?
N4 C26 C11 C17 -142.2(14) . . . . ?
N4 C26 C11 C17A -113.7(12) . . . . ?
N4 C26 C11 C31 -18.0(13) . . . . ?
N4 C26 C11 C31A 10.5(12) . . . . ?
N4 C26 C11 C33 103.0(12) . . . . ?
N4 C26 C11 C33A 126.3(12) . . . . ?
N3 N2 C6 C4 179.7(4) . . . . ?
N3 C26 C11 C17 37.1(14) . . . . ?
N3 C26 C11 C17A 65.6(11) . . . . ?
N3 C26 C11 C31 161.3(13) . . . . ?
N3 C26 C11 C31A -170.2(11) . . . . ?
N3 C26 C11 C33 -77.7(11) . . . . ?
N3 C26 C11 C33A -54.4(11) . . . . ?
N2 C6 C4 N5 178.8(6) . . . . ?
N5 C24 C12 C14 -0.6(11) . . . . ?
C1 C16 C18 C30 1.5(7) . . . . ?
C1 C20 C21 C30 0.3(9) . . . . ?
C3 C23 C34 C8 0.9(12) . . . . ?
C3 C27 C22 C8 -0.6(13) . . . . ?
C5 C25 C7 C15 4.3(10) . . . . ?
C5 C28 C29 C15 -3.0(8) . . . . ?
C7 C15 C29 C28 5.1(14) . . . . ?
C10 C19 C13 C32 -2.5(11) . . . . ?
C10 C37 C36 C32 3.1(10) . . . . ?
C13 C32 C36 C37 -3.1(13) . . . . ?
C16 C18 C30 C21 -1.5(8) . . . . ?
C18 C30 C21 C20 0.6(10) . . . . ?


_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 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.600
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C11 C17 0.004000 -0.009824 0.000329 -0.006902
C11 C17A 0.004000 -0.005327 -0.000202 0.002793
C11 C31 0.004000 -0.003574 0.003702 -0.008642
C11 C31A 0.004000 0.005559 0.000300 -0.003704
C11 C33 0.004000 -0.008693 0.000800 0.002975
C11 C33A 0.004000 -0.001235 0.008019 -0.000317
C17 C17A 0.004000 0.000196 0.001331 0.000356
C17 C31 0.004000 0.007658 0.009581 0.005855
C17 C31A 0.004000 0.009909 0.012906 0.006152
C17 C33 0.004000 0.003172 0.001712 0.003789
C17 C33A 0.004000 0.004208 0.002079 0.004152
C17A C31 0.004000 0.006499 0.008533 0.006859
C17A C31A 0.004000 0.008451 0.011599 0.006827
C17A C33 0.004000 0.004225 0.002852 0.002310
C17A C33A 0.004000 0.005793 0.001758 0.003196
C31 C31A 0.004000 0.001362 0.000084 -0.000196
C31 C33 0.004000 0.008777 -0.001665 -0.006541
C31 C33A 0.004000 0.006874 -0.005843 -0.001744
C31A C33 0.004000 0.013078 -0.005394 -0.008307
C31A C33A 0.004000 0.009528 -0.009216 -0.002132
C33 C33A 0.004000 0.002061 0.000065 0.000615
Cl2 Cl5 0.004000 0.014149 -0.049946 -0.013147
Cl2 C9 0.004000 -0.003264 0.016124 -0.012143
Cl5 C9 0.004000 0.010491 -0.010423 -0.002595
Cl3 Cl7 0.004000 -0.025224 0.094190 -0.013868
Cl3 C35 0.004000 0.027165 -0.018767 -0.018074
Cl7 C35 0.004000 -0.018880 0.004890 -0.015526

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C11 0.0100
C17 0.0100
C17A 0.0100
C31 0.0100
C31A 0.0100
C33 0.0100
C33A 0.0100
C9 0.0100
C35 0.0100

#===END
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2286892'
loop_
_audit_author_name
_audit_author_address
'Jing-Lin Chen'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-08-05 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         
'C68 H68 Cu2 N12 P4, 2(Cl O4), 2(C2 H6 O S), 2(H2 O)'
_chemical_formula_sum            'C72 H84 Cl2 Cu2 N12 O12 P4 S2'
_chemical_formula_weight         1695.567
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.8780(8)
_cell_length_b                   13.4796(8)
_cell_length_c                   13.8931(8)
_cell_angle_alpha                72.881(2)
_cell_angle_beta                 65.962(2)
_cell_angle_gamma                67.540(2)
_cell_volume                     2007.8(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      27.503
_cell_measurement_theta_min      2.814
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.7736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             882.007
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.9934
_diffrn_reflns_Laue_measured_fraction_max 0.9920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30235
_diffrn_reflns_point_group_measured_fraction_full 0.9934
_diffrn_reflns_point_group_measured_fraction_max 0.9920
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7129
_reflns_number_total             9183
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.1319
_refine_diff_density_min         -0.8263
_refine_diff_density_rms         0.0798
_refine_ls_d_res_high            0.7685
_refine_ls_d_res_low             6.6383
_refine_ls_goodness_of_fit_ref   1.0577
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.0515
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+1.4627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1206
_olex2_refinement_description    
;
1. Restrained distances
 C19-C32 = C32-C9
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C9, C15, C19, C29, C31, C32, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C15)=Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(H29c)=
 Sof(C31)=Sof(H31a)=Sof(H31b)=Sof(H31c)=1-FVAR(1)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=
 Sof(C37)=Sof(H37a)=Sof(H37b)=Sof(H37c)=FVAR(1)
5.a Riding coordinates:
 O5(H5a,H5b)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), C1(H1), C2(H2), C3(H3a), C4(H4), C6(H6a), C7(H7), C10(H10),
 C11(H11), C12(H12), C14(H14), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C36(H36), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C15(H15a,H15b,H15c), C19(H19a,H19b,H19c), C29(H29a,H29b,
 H29c), C31(H31a,H31b,H31c), C37(H37a,H37b,H37c), C17(H17a,H17b,H17c), C35(H35a,
 H35b,H35c)
;
_atom_sites_solution_primary     heavy
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Cu1 Cu 0.42304(2) 0.42623(2) 0.59958(2) 0.03079(9) Uani 1.000000 . . .
P1 P 0.60731(5) 0.31499(5) 0.59357(4) 0.02750(13) Uani 1.000000 . . .
P2 P 0.70640(5) 0.40980(5) 0.36597(4) 0.02708(13) Uani 1.000000 . . .
N3 N 0.26845(19) 0.27929(17) 0.81835(16) 0.0399(5) Uani 1.000000 . . .
H3 H 0.27935(19) 0.29138(17) 0.87044(16) 0.0479(6) Uiso 1.000000 R . .
N4 N 0.2045(2) 0.2158(2) 0.73371(19) 0.0522(6) Uani 1.000000 . . .
N2 N 0.31522(18) 0.31979(17) 0.71432(15) 0.0359(4) Uani 1.000000 . . .
N1 N 0.37545(17) 0.36982(16) 0.50090(15) 0.0324(4) Uani 1.000000 . . .
N5 N 0.2693(3) 0.2580(2) 0.5027(2) 0.0611(7) Uani 1.000000 . . .
N6 N 0.70814(17) 0.30818(15) 0.47025(14) 0.0303(4) Uani 1.000000 . . .
H6 H 0.76481(17) 0.24819(15) 0.45981(14) 0.0364(5) Uiso 1.000000 R . .
C1 C 0.5499(3) 0.0331(3) 0.7871(3) 0.0639(9) Uani 1.000000 . . .
H1 H 0.5391(3) 0.0022(3) 0.8584(3) 0.0767(11) Uiso 1.000000 R . .
C2 C 0.3743(3) 0.3492(3) 0.3376(2) 0.0536(7) Uani 1.000000 . . .
H2 H 0.3973(3) 0.3652(3) 0.2635(2) 0.0643(9) Uiso 1.000000 R . .
C3 C 0.7876(4) 0.3402(4) 0.8060(3) 0.0803(12) Uani 1.000000 . . .
H3a H 0.8228(4) 0.3464(4) 0.8497(3) 0.0964(14) Uiso 1.000000 R . .
C4 C 0.9292(3) 0.4210(3) 0.2105(3) 0.0584(8) Uani 1.000000 . . .
H4 H 0.9039(3) 0.4096(3) 0.1618(3) 0.0701(10) Uiso 1.000000 R . .
C5 C 0.2739(2) 0.2790(2) 0.6670(2) 0.0393(6) Uani 1.000000 . . .
C6 C 0.5390(3) -0.0175(3) 0.7218(3) 0.0684(10) Uani 1.000000 . . .
H6a H 0.5204(3) -0.0827(3) 0.7486(3) 0.0821(12) Uiso 1.000000 R . .
C7 C 0.8057(3) 0.2907(3) 0.6465(3) 0.0543(7) Uani 1.000000 . . .
H7 H 0.8531(3) 0.2632(3) 0.5832(3) 0.0652(9) Uiso 1.000000 R . .
C8 C 0.6831(2) 0.3232(2) 0.67497(19) 0.0367(5) Uani 1.000000 . . .
C9 C 0.186(2) 0.157(2) 1.0231(15) 0.088(5) Uani 0.165(5) D U 1
H9a H 0.272(3) 0.137(17) 0.996(6) 0.132(7) Uiso 0.165(5) GR . 1
H9b H 0.154(15) 0.227(5) 1.044(12) 0.132(7) Uiso 0.165(5) GR . 1
H9c H 0.162(16) 0.104(13) 1.084(7) 0.132(7) Uiso 0.165(5) GR . 1
C10 C 0.8958(3) 0.4425(3) 0.3858(3) 0.0547(7) Uani 1.000000 . . .
H10 H 0.8471(3) 0.4459(3) 0.4565(3) 0.0656(9) Uiso 1.000000 R . .
C11 C 0.7137(3) 0.2037(3) 0.1960(3) 0.0620(9) Uani 1.000000 . . .
H11 H 0.7255(3) 0.1298(3) 0.2029(3) 0.0744(10) Uiso 1.000000 R . .
C12 C 1.0407(3) 0.4364(4) 0.1773(3) 0.0828(12) Uani 1.000000 . . .
H12 H 1.0895(3) 0.4351(4) 0.1063(3) 0.0993(15) Uiso 1.000000 R . .
C13 C 0.2030(3) 0.2179(2) 0.8288(2) 0.0480(7) Uani 1.000000 . . .
C14 C 1.0787(3) 0.4533(3) 0.2470(4) 0.0847(13) Uani 1.000000 . . .
H14 H 1.1537(3) 0.4624(3) 0.2240(4) 0.1016(16) Uiso 1.000000 R . .
C15 C 0.0492(5) 0.1205(5) 0.9152(4) 0.0978(16) Uani 0.835(5) . U 2
H15a H -0.003(3) 0.1814(8) 0.884(3) 0.147(2) Uiso 0.835(5) GR . 2
H15b H 0.0934(6) 0.068(3) 0.868(3) 0.147(2) Uiso 0.835(5) GR . 2
H15c H 0.003(3) 0.088(3) 0.9822(7) 0.147(2) Uiso 0.835(5) GR . 2
C16 C 0.3069(2) 0.3030(2) 0.5500(2) 0.0398(6) Uani 1.000000 . . .
C18 C 0.7056(2) 0.35193(19) 0.26379(17) 0.0330(5) Uani 1.000000 . . .
C19 C 0.0103(15) 0.208(3) 0.966(3) 0.105(6) Uani 0.165(5) D U 1
H19a H -0.012(2) 0.279(9) 0.98(2) 0.157(9) Uiso 0.165(5) GR . 1
H19b H -0.016(3) 0.21(2) 0.909(8) 0.157(9) Uiso 0.165(5) GR . 1
H19c H -0.0263(17) 0.162(11) 1.029(12) 0.157(9) Uiso 0.165(5) GR . 1
C20 C 0.5936(2) 0.17768(19) 0.64139(19) 0.0344(5) Uani 1.000000 . . .
C21 C 0.6668(4) 0.3719(3) 0.8351(3) 0.0724(10) Uani 1.000000 . . .
H21 H 0.6197(4) 0.3988(3) 0.8988(3) 0.0868(12) Uiso 1.000000 R . .
C22 C 1.0074(3) 0.4571(3) 0.3508(4) 0.0792(12) Uani 1.000000 . . .
H22 H 1.0334(3) 0.4695(3) 0.3984(4) 0.0950(14) Uiso 1.000000 R . .
C23 C 0.7240(3) 0.2417(2) 0.2730(2) 0.0440(6) Uani 1.000000 . . .
H23 H 0.7433(3) 0.1933(2) 0.3310(2) 0.0528(7) Uiso 1.000000 R . .
C24 C 0.6144(3) 0.3640(3) 0.7697(2) 0.0520(7) Uani 1.000000 . . .
H24 H 0.5318(3) 0.3865(3) 0.7894(2) 0.0624(9) Uiso 1.000000 R . .
C25 C 0.6863(4) 0.2737(3) 0.1099(3) 0.0711(10) Uani 1.000000 . . .
H25 H 0.6779(4) 0.2476(3) 0.0593(3) 0.0854(12) Uiso 1.000000 R . .
C26 C 0.6795(3) 0.4215(2) 0.1752(2) 0.0492(7) Uani 1.000000 . . .
H26 H 0.6675(3) 0.4956(2) 0.1676(2) 0.0590(8) Uiso 1.000000 R . .
C27 C 0.5823(3) 0.1253(2) 0.5758(2) 0.0491(7) Uani 1.000000 . . .
H27 H 0.5929(3) 0.1558(2) 0.5044(2) 0.0589(8) Uiso 1.000000 R . .
C28 C 0.8585(4) 0.2990(3) 0.7126(3) 0.0767(11) Uani 1.000000 . . .
H28 H 0.9410(4) 0.2769(3) 0.6937(3) 0.0920(13) Uiso 1.000000 R . .
C29 C 0.2243(6) 0.0664(6) 0.9734(5) 0.1087(19) Uani 0.835(5) . U 2
H29a H 0.279(3) 0.027(2) 0.9162(11) 0.163(3) Uiso 0.835(5) GR . 2
H29b H 0.268(3) 0.0907(6) 0.999(4) 0.163(3) Uiso 0.835(5) GR . 2
H29c H 0.1826(7) 0.020(2) 1.030(3) 0.163(3) Uiso 0.835(5) GR . 2
C30 C 0.8566(2) 0.4227(2) 0.3161(2) 0.0372(5) Uani 1.000000 . . .
C31 C 0.0645(5) 0.2414(5) 1.0101(4) 0.0958(16) Uani 0.835(5) . U 2
H31a H 0.1161(6) 0.267(3) 1.024(3) 0.144(2) Uiso 0.835(5) GR . 2
H31b H 0.012(3) 0.3016(18) 0.9789(16) 0.144(2) Uiso 0.835(5) GR . 2
H31c H 0.019(3) 0.2066(11) 1.0759(14) 0.144(2) Uiso 0.835(5) GR . 2
C32 C 0.1382(3) 0.1608(3) 0.9341(3) 0.0668(9) Uani 1.000000 D U .
C33 C 0.3050(3) 0.2822(3) 0.3956(3) 0.0659(9) Uani 1.000000 . . .
H33 H 0.2812(3) 0.2518(3) 0.3590(3) 0.0790(11) Uiso 1.000000 R . .
C34 C 0.6712(3) 0.3823(3) 0.0985(2) 0.0681(10) Uani 1.000000 . . .
H34 H 0.6554(3) 0.4297(3) 0.0387(2) 0.0817(12) Uiso 1.000000 R . .
C36 C 0.4083(2) 0.3919(2) 0.3943(2) 0.0391(5) Uani 1.000000 . . .
H36 H 0.4559(2) 0.4376(2) 0.3573(2) 0.0470(7) Uiso 1.000000 R . .
C37 C 0.188(3) 0.035(2) 0.924(2) 0.083(5) Uani 0.165(5) . U 1
H37a H 0.183(17) 0.026(3) 0.860(9) 0.125(7) Uiso 0.165(5) GR . 1
H37b H 0.270(6) 0.007(5) 0.921(17) 0.125(7) Uiso 0.165(5) GR . 1
H37c H 0.142(12) -0.005(3) 0.985(9) 0.125(7) Uiso 0.165(5) GR . 1
C38 C 0.5553(3) 0.0278(3) 0.6158(3) 0.0672(9) Uani 1.000000 . . .
H38 H 0.5483(3) -0.0071(3) 0.5711(3) 0.0806(11) Uiso 1.000000 R . .
C39 C 0.5772(3) 0.1305(2) 0.7479(2) 0.0475(7) Uani 1.000000 . . .
H39 H 0.5846(3) 0.1646(2) 0.7930(2) 0.0570(8) Uiso 1.000000 R . .
Cl1 Cl 0.38401(8) 0.28056(8) 0.04761(6) 0.0690(2) Uani 1.000000 . . .
O1 O 0.3061(3) 0.2380(3) 0.1405(2) 0.1413(17) Uani 1.000000 . . .
O3 O 0.3274(3) 0.3327(2) -0.0318(2) 0.0915(9) Uani 1.000000 . . .
O4 O 0.4080(4) 0.3639(3) 0.0718(3) 0.1358(15) Uani 1.000000 . . .
O6 O 0.4906(3) 0.1983(3) 0.0093(3) 0.1127(12) Uani 1.000000 . . .
S1 S 0.01130(9) 0.12686(8) 0.33416(8) 0.0824(3) Uani 1.000000 . . .
O2 O -0.0920(2) 0.1257(2) 0.43616(19) 0.0727(7) Uani 1.000000 . . .
C17 C 0.0765(5) -0.0068(4) 0.3090(4) 0.1144(18) Uani 1.000000 . . .
H17a H 0.087(4) -0.0552(5) 0.3728(10) 0.172(3) Uiso 1.000000 GR . .
H17b H 0.0256(19) -0.0256(13) 0.287(3) 0.172(3) Uiso 1.000000 GR . .
H17c H 0.1525(18) -0.0131(9) 0.253(2) 0.172(3) Uiso 1.000000 GR . .
C35 C 0.1231(5) 0.1307(6) 0.3750(6) 0.139(2) Uani 1.000000 . . .
H35a H 0.0953(19) 0.195(2) 0.406(4) 0.208(4) Uiso 1.000000 GR . .
H35b H 0.141(3) 0.067(2) 0.427(3) 0.208(4) Uiso 1.000000 GR . .
H35c H 0.1938(17) 0.132(4) 0.3141(9) 0.208(4) Uiso 1.000000 GR . .
O5 O 0.1931(6) 0.0410(4) 0.6495(4) 0.197(2) Uani 1.000000 . . .
H5a H 0.1880(6) 0.0972(4) 0.5980(4) 0.296(4) Uiso 1.000000 R . .
H5b H 0.1724(6) 0.0808(4) 0.6929(4) 0.296(4) Uiso 1.000000 R . .


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 P1 2.2539(6) . ?
Cu1 P2 2.2474(6) 2_666 ?
Cu1 N2 2.214(2) . ?
Cu1 N1 2.1184(19) . ?
P1 N6 1.6789(18) . ?
P1 C8 1.816(2) . ?
P1 C20 1.825(2) . ?
P2 N6 1.6764(19) . ?
P2 C18 1.815(2) . ?
P2 C30 1.829(2) . ?
N3 H3 0.8600 . ?
N3 N2 1.352(3) . ?
N3 C13 1.335(3) . ?
N4 C5 1.351(3) . ?
N4 C13 1.321(4) . ?
N2 C5 1.319(3) . ?
N1 C16 1.345(3) . ?
N1 C36 1.337(3) . ?
N5 C16 1.325(3) . ?
N5 C33 1.344(4) . ?
N6 H6 0.8600 . ?
C1 H1 0.9300 . ?
C1 C6 1.360(5) . ?
C1 C39 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C33 1.365(4) . ?
C2 C36 1.371(4) . ?
C3 H3a 0.9300 . ?
C3 C21 1.359(6) . ?
C3 C28 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C12 1.398(5) . ?
C4 C30 1.383(4) . ?
C5 C16 1.470(4) . ?
C6 H6a 0.9300 . ?
C6 C38 1.379(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C7 C28 1.395(4) . ?
C8 C24 1.387(4) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C9 C32 1.573(16) . ?
C10 H10 0.9300 . ?
C10 C22 1.390(4) . ?
C10 C30 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C23 1.384(4) . ?
C11 C25 1.368(5) . ?
C12 H12 0.9300 . ?
C12 C14 1.353(6) . ?
C13 C32 1.504(4) . ?
C14 H14 0.9300 . ?
C14 C22 1.362(6) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C15 C32 1.575(6) . ?
C18 C23 1.387(4) . ?
C18 C26 1.386(3) . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C19 C32 1.444(17) . ?
C20 C27 1.384(4) . ?
C20 C39 1.390(4) . ?
C21 H21 0.9300 . ?
C21 C24 1.379(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C34 1.371(5) . ?
C26 H26 0.9300 . ?
C26 C34 1.377(4) . ?
C27 H27 0.9300 . ?
C27 C38 1.385(4) . ?
C28 H28 0.9300 . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C29 C32 1.468(7) . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C31 C32 1.505(6) . ?
C32 C37 1.60(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
Cl1 O1 1.396(3) . ?
Cl1 O3 1.431(3) . ?
Cl1 O4 1.429(4) . ?
Cl1 O6 1.409(3) . ?
S1 O2 1.499(2) . ?
S1 C17 1.746(5) . ?
S1 C35 1.771(6) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C35 H35a 0.9600 . ?
C35 H35b 0.9600 . ?
C35 H35c 0.9600 . ?
O5 H5a 0.8783 . ?
O5 H5b 0.8203 . ?

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
P2 Cu1 P1 143.99(2) 2_666 . ?
N2 Cu1 P1 99.95(6) . . ?
N2 Cu1 P2 100.08(6) . 2_666 ?
N1 Cu1 P1 104.79(6) . . ?
N1 Cu1 P2 108.83(6) . 2_666 ?
N1 Cu1 N2 76.49(7) . . ?
N6 P1 Cu1 114.89(7) . . ?
C8 P1 Cu1 121.77(8) . . ?
C8 P1 N6 105.78(11) . . ?
C20 P1 Cu1 105.85(8) . . ?
C20 P1 N6 103.59(10) . . ?
C20 P1 C8 102.82(11) . . ?
N6 P2 Cu1 116.99(7) . 2_666 ?
C18 P2 Cu1 118.87(8) . 2_666 ?
C18 P2 N6 104.64(10) . . ?
C30 P2 Cu1 107.38(8) . 2_666 ?
C30 P2 N6 103.61(11) . . ?
C30 P2 C18 103.55(11) . . ?
N2 N3 H3 124.82(13) . . ?
C13 N3 H3 124.82(15) . . ?
C13 N3 N2 110.4(2) . . ?
C13 N4 C5 103.0(2) . . ?
N3 N2 Cu1 145.57(17) . . ?
C5 N2 Cu1 112.33(16) . . ?
C5 N2 N3 102.1(2) . . ?
C16 N1 Cu1 116.93(16) . . ?
C36 N1 Cu1 126.83(17) . . ?
C36 N1 C16 116.2(2) . . ?
C33 N5 C16 115.4(3) . . ?
P2 N6 P1 124.78(11) . . ?
H6 N6 P1 117.61(7) . . ?
H6 N6 P2 117.61(6) . . ?
C6 C1 H1 119.82(19) . . ?
C39 C1 H1 119.8(2) . . ?
C39 C1 C6 120.4(3) . . ?
C33 C2 H2 121.68(17) . . ?
C36 C2 H2 121.68(17) . . ?
C36 C2 C33 116.6(3) . . ?
C21 C3 H3a 119.6(2) . . ?
C28 C3 H3a 119.6(2) . . ?
C28 C3 C21 120.8(3) . . ?
C12 C4 H4 120.2(2) . . ?
C30 C4 H4 120.19(18) . . ?
C30 C4 C12 119.6(3) . . ?
N2 C5 N4 114.8(2) . . ?
C16 C5 N4 125.9(2) . . ?
C16 C5 N2 119.3(2) . . ?
H6a C6 C1 119.93(19) . . ?
C38 C6 C1 120.1(3) . . ?
C38 C6 H6a 119.9(2) . . ?
C8 C7 H7 119.99(16) . . ?
C28 C7 H7 120.0(2) . . ?
C28 C7 C8 120.0(3) . . ?
C7 C8 P1 122.8(2) . . ?
C24 C8 P1 118.4(2) . . ?
C24 C8 C7 118.8(3) . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C32 C9 H9a 109.5 . . ?
C32 C9 H9b 109.5 . . ?
C32 C9 H9c 109.5 . . ?
C22 C10 H10 119.7(2) . . ?
C30 C10 H10 119.73(16) . . ?
C30 C10 C22 120.5(3) . . ?
C23 C11 H11 119.61(19) . . ?
C25 C11 H11 119.6(2) . . ?
C25 C11 C23 120.8(3) . . ?
H12 C12 C4 119.5(2) . . ?
C14 C12 C4 120.9(4) . . ?
C14 C12 H12 119.5(2) . . ?
N4 C13 N3 109.7(2) . . ?
C32 C13 N3 124.0(3) . . ?
C32 C13 N4 126.3(3) . . ?
H14 C14 C12 119.9(2) . . ?
C22 C14 C12 120.1(3) . . ?
C22 C14 H14 119.9(2) . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C32 C15 H15a 109.5 . . ?
C32 C15 H15b 109.5 . . ?
C32 C15 H15c 109.5 . . ?
N5 C16 N1 126.2(2) . . ?
C5 C16 N1 114.9(2) . . ?
C5 C16 N5 118.9(2) . . ?
C23 C18 P2 122.78(18) . . ?
C26 C18 P2 118.6(2) . . ?
C26 C18 C23 118.5(2) . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C32 C19 H19a 109.5 . . ?
C32 C19 H19b 109.5 . . ?
C32 C19 H19c 109.5 . . ?
C27 C20 P1 120.0(2) . . ?
C39 C20 P1 120.7(2) . . ?
C39 C20 C27 118.7(3) . . ?
H21 C21 C3 120.2(2) . . ?
C24 C21 C3 119.7(3) . . ?
C24 C21 H21 120.2(2) . . ?
C14 C22 C10 120.1(4) . . ?
H22 C22 C10 120.0(2) . . ?
H22 C22 C14 120.0(2) . . ?
C18 C23 C11 120.0(3) . . ?
H23 C23 C11 120.02(19) . . ?
H23 C23 C18 120.02(14) . . ?
C21 C24 C8 121.0(3) . . ?
H24 C24 C8 119.48(17) . . ?
H24 C24 C21 119.5(2) . . ?
H25 C25 C11 120.2(2) . . ?
C34 C25 C11 119.6(3) . . ?
C34 C25 H25 120.18(18) . . ?
H26 C26 C18 119.59(16) . . ?
C34 C26 C18 120.8(3) . . ?
C34 C26 H26 119.59(19) . . ?
H27 C27 C20 119.76(16) . . ?
C38 C27 C20 120.5(3) . . ?
C38 C27 H27 119.8(2) . . ?
C7 C28 C3 119.7(4) . . ?
H28 C28 C3 120.2(2) . . ?
H28 C28 C7 120.2(2) . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C32 C29 H29a 109.5 . . ?
C32 C29 H29b 109.5 . . ?
C32 C29 H29c 109.5 . . ?
C4 C30 P2 123.0(2) . . ?
C10 C30 P2 118.2(2) . . ?
C10 C30 C4 118.7(3) . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C32 C31 H31a 109.5 . . ?
C32 C31 H31b 109.5 . . ?
C32 C31 H31c 109.5 . . ?
C13 C32 C9 110.2(8) . . ?
C15 C32 C9 141.7(8) . . ?
C15 C32 C13 108.0(3) . . ?
C19 C32 C9 111.0(18) . . ?
C19 C32 C13 113.4(13) . . ?
C19 C32 C15 53.8(14) . . ?
C29 C32 C9 54.9(12) . . ?
C29 C32 C13 109.5(3) . . ?
C29 C32 C15 109.1(4) . . ?
C29 C32 C19 136.9(13) . . ?
C31 C32 C9 62.2(12) . . ?
C31 C32 C13 109.1(3) . . ?
C31 C32 C15 107.2(4) . . ?
C31 C32 C19 54.4(14) . . ?
C31 C32 C29 113.8(5) . . ?
C37 C32 C9 99.7(16) . . ?
C37 C32 C13 105.7(9) . . ?
C37 C32 C15 67.1(12) . . ?
C37 C32 C19 115.9(17) . . ?
C37 C32 C29 45.9(11) . . ?
C37 C32 C31 144.6(9) . . ?
C2 C33 N5 123.4(3) . . ?
H33 C33 N5 118.31(17) . . ?
H33 C33 C2 118.31(17) . . ?
C26 C34 C25 120.2(3) . . ?
H34 C34 C25 119.89(18) . . ?
H34 C34 C26 119.89(19) . . ?
C2 C36 N1 122.2(3) . . ?
H36 C36 N1 118.90(14) . . ?
H36 C36 C2 118.90(17) . . ?
H37a C37 C32 109.5 . . ?
H37b C37 C32 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C32 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
C27 C38 C6 120.0(3) . . ?
H38 C38 C6 120.0(2) . . ?
H38 C38 C27 120.0(2) . . ?
C20 C39 C1 120.4(3) . . ?
H39 C39 C1 119.8(2) . . ?
H39 C39 C20 119.82(17) . . ?
O3 Cl1 O1 110.0(2) . . ?
O4 Cl1 O1 108.2(3) . . ?
O4 Cl1 O3 106.2(2) . . ?
O6 Cl1 O1 110.7(2) . . ?
O6 Cl1 O3 111.0(2) . . ?
O6 Cl1 O4 110.6(3) . . ?
C17 S1 O2 106.6(2) . . ?
C35 S1 O2 103.2(2) . . ?
C35 S1 C17 96.9(3) . . ?
H17a C17 S1 109.5 . . ?
H17b C17 S1 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 S1 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H35a C35 S1 109.5 . . ?
H35b C35 S1 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 S1 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H5b O5 H5a 91.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 N6 P2 30.23(5) . . . . ?
Cu1 P2 N6 P1 9.93(5) 2_666 . . . ?
Cu1 N2 N3 C13 177.0(3) . . . . ?
Cu1 N2 C5 N4 -178.18(18) . . . . ?
Cu1 N2 C5 C16 2.83(19) . . . . ?
Cu1 N1 C16 N5 -178.9(2) . . . . ?
Cu1 N1 C16 C5 0.35(18) . . . . ?
Cu1 N1 C36 C2 178.7(2) . . . . ?
P1 N6 P2 C18 -123.95(14) . . . . ?
P1 N6 P2 C30 127.84(15) . . . . ?
P1 C8 C7 C28 -180.0(3) . . . . ?
P1 C8 C24 C21 179.8(3) . . . . ?
P1 C20 C27 C38 -171.0(2) . . . . ?
P1 C20 C39 C1 170.8(2) . . . . ?
P2 C18 C23 C11 175.3(3) . . . . ?
P2 C18 C26 C34 -176.4(3) . . . . ?
P2 C30 C4 C12 177.0(3) . . . . ?
P2 C30 C10 C22 -177.5(3) . . . . ?
N3 N2 C5 N4 0.0(2) . . . . ?
N3 N2 C5 C16 -178.98(18) . . . . ?
N3 C13 N4 C5 -0.1(3) . . . . ?
N3 C13 C32 C9 -15.5(13) . . . . ?
N3 C13 C32 C15 167.1(4) . . . . ?
N3 C13 C32 C19 109.6(16) . . . . ?
N3 C13 C32 C29 -74.2(4) . . . . ?
N3 C13 C32 C31 51.0(4) . . . . ?
N3 C13 C32 C37 -122.4(13) . . . . ?
N4 C5 C16 N1 178.9(3) . . . . ?
N4 C5 C16 N5 -1.8(3) . . . . ?
N4 C13 C32 C9 164.6(13) . . . . ?
N4 C13 C32 C15 -12.8(4) . . . . ?
N4 C13 C32 C19 -70.4(16) . . . . ?
N4 C13 C32 C29 105.9(5) . . . . ?
N4 C13 C32 C31 -129.0(4) . . . . ?
N4 C13 C32 C37 57.7(13) . . . . ?
N2 C5 C16 N1 -2.2(3) . . . . ?
N2 C5 C16 N5 177.1(3) . . . . ?
N1 C16 N5 C33 0.5(4) . . . . ?
N1 C36 C2 C33 -0.2(3) . . . . ?
N5 C33 C2 C36 0.5(5) . . . . ?
C1 C6 C38 C27 -0.4(4) . . . . ?
C1 C39 C20 C27 -0.1(3) . . . . ?
C3 C21 C24 C8 0.6(5) . . . . ?
C3 C28 C7 C8 -0.3(5) . . . . ?
C4 C12 C14 C22 -1.0(5) . . . . ?
C4 C30 C10 C22 -1.8(4) . . . . ?
C6 C38 C27 C20 0.3(4) . . . . ?
C7 C8 C24 C21 -0.3(3) . . . . ?
C10 C22 C14 C12 0.7(5) . . . . ?
C11 C23 C18 C26 -1.4(4) . . . . ?
C11 C25 C34 C26 -2.3(5) . . . . ?
C18 C26 C34 C25 1.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C19 C32 1 1.5000 0.0200 0.0559
C32 C9 1 1.5000 0.0200 -0.0727

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C9 C15 0.004000 0.003479 0.013293 -0.000221
C9 C19 0.004000 -0.013324 0.005661 -0.005444
C9 C29 0.004000 0.017080 -0.001280 -0.028766
C9 C31 0.004000 -0.023456 0.004789 -0.019287
C9 C32 0.004000 0.006307 0.003795 0.017333
C9 C37 0.004000 0.013617 0.002873 0.002188
C15 C19 0.004000 -0.021198 -0.008768 0.003381
C15 C29 0.004000 0.026518 -0.030072 -0.007928
C15 C31 0.004000 -0.026088 -0.021644 0.006291
C15 C32 0.004000 -0.002590 -0.009316 0.011126
C15 C37 0.004000 0.020912 -0.014604 0.024832
C19 C29 0.004000 -0.000312 -0.022552 -0.008795
C19 C31 0.004000 -0.024025 -0.005411 0.002112
C19 C32 0.004000 -0.007634 0.004169 0.017999
C19 C37 0.004000 -0.004850 0.013994 0.010833
C29 C31 0.004000 0.033254 -0.028971 0.011784
C29 C32 0.004000 -0.011857 -0.007485 0.015700
C29 C37 0.004000 0.013964 0.012893 0.030449
C31 C32 0.004000 0.005113 0.011511 0.010625
C31 C37 0.004000 0.014951 0.023908 -0.000241
C32 C37 0.004000 0.007445 0.011815 -0.014322

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C9 0.0100
C15 0.0100
C19 0.0100
C29 0.0100
C31 0.0100
C37 0.0100
