# 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_20201102-hfp-hzg-n-rg-cu
_database_code_depnum_ccdc_archive 'CCDC 2191945'
loop_
_audit_author_name
_audit_author_address
'Chaoguo Hong'
;GuangXi Normal University
China
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2020-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C96 H88 Cu2 N6 O2 P4, 2(N O3), 2(C H4 O)'
_chemical_formula_sum            'C98 H96 Cu2 N8 O10 P4'
_chemical_formula_weight         1796.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C196 H184 Cu4 N16 O20 P8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.22620(10)
_cell_length_b                   21.26880(10)
_cell_length_c                   15.15300(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7750(10)
_cell_angle_gamma                90.00
_cell_volume                     4453.04(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31738
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.8140
_cell_measurement_theta_min      3.1950
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44875
_diffrn_reflns_theta_full        77.95
_diffrn_reflns_theta_max         77.95
_diffrn_reflns_theta_min         3.65
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   0.00   0.50    1.00    --  -47.12  19.00 -90.00   52
  2  ω    -23.00   3.00   0.50    1.00    --  -47.12  19.00-180.00   52
  3  ω    -59.00  -7.00   0.50    1.00    --  -47.12 109.00-117.00  104
  4  ω    -51.00 -16.00   0.50    3.00    --  -88.50  45.00  30.00   70
  5  ω    -51.00 -26.00   0.50    3.00    --  -88.50  45.00  90.00   50
  6  ω    -26.00  27.00   0.50    1.00    --  -47.12  19.00 150.00  106
  7  ω     23.00  87.00   0.50    1.00    --   47.12-109.00 145.00  128
  8  ω     73.00  98.00   0.50    3.00    --  110.00-109.00 145.00   50
  9  ω     81.00 106.00   0.50    3.00    --  110.00 -77.00 150.00   50
 10  ω     62.00  90.00   0.50    3.00    --  110.00 -94.00 150.00   56
 11  ω     41.00  67.00   0.50    3.00    --  110.00 -61.00 150.00   52
 12  ω     38.00  71.00   0.50    3.00    --  110.00 -77.00 150.00   66
 13  ω     39.00 102.00   0.50    3.00    --  110.00 -77.00  90.00  126
 14  ω     95.00 134.00   0.50    3.00    --  110.00  15.00  90.00   78
 15  ω    138.00 169.00   0.50    3.00    --  110.00  15.00  90.00   62
 16  ω    129.00 155.00   0.50    3.00    --  110.00 125.00  30.00   52
 17  ω    127.00 153.00   0.50    3.00    --  110.00 109.00-117.00   52
 18  ω     92.00 157.00   0.50    3.00    --  110.00  15.00-150.00  130
 19  ω     92.00 178.00   0.50    3.00    --  110.00  15.00 -90.00  172
 20  ω     93.00 177.00   0.50    3.00    --  110.00  15.00  60.00  168
 21  ω     81.00 107.00   0.50    3.00    --  110.00-112.00-137.20   52
 22  ω     81.00 111.00   0.50    3.00    --  110.00-125.00-180.00   60
 23  ω     75.00 110.00   0.50    3.00    --  110.00-125.00-150.00   70
 24  ω     64.00 104.00   0.50    3.00    --  110.00-100.00-131.73   80
 25  ω     47.00  75.00   0.50    3.00    --  110.00-112.00-137.20   56
 26  ω     44.00  74.00   0.50    3.00    --  110.00 -94.00-120.00   60
 27  ω     46.00  71.00   0.50    3.00    --  110.00 -61.00-180.00   50
 28  ω     44.00  69.00   0.50    3.00    --  110.00 -61.00-150.00   50
 29  ω     38.00  65.00   0.50    3.00    --  110.00 -61.00 -90.00   54
 30  ω     40.00  69.00   0.50    3.00    --  110.00 -61.00 -30.00   58
 31  ω     42.00  70.00   0.50    3.00    --  110.00 -61.00  30.00   56
 32  ω     41.00  70.00   0.50    3.00    --  110.00 -61.00   0.00   58
 33  ω     44.00  69.00   0.50    3.00    --  110.00 -61.00 -60.00   50
 34  ω     38.00  92.00   0.50    3.00    --  110.00 -94.00 -90.00  108
 35  ω     39.00  75.00   0.50    3.00    --  110.00-125.00-180.00   72
 36  ω     38.00  63.00   0.50    3.00    --  110.00 -61.00  60.00   50
 37  ω   -120.00 -61.00   0.50    1.00    --  -47.12 -37.00-180.00  118
 38  ω   -112.00 -73.00   0.50    1.00    --  -47.12-125.00 -60.00   78
 39  ω   -119.00 -78.00   0.50    1.00    --  -47.12-125.00-120.00   82
 40  ω   -118.00 -79.00   0.50    1.00    --  -47.12-125.00 -90.00   78
 41  ω   -145.00-120.00   0.50    3.00    --  -88.50-109.00 145.00   50
 42  ω    -73.00 -48.00   0.50    3.00    --  -88.50 109.00-117.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122962000
_diffrn_orient_matrix_UB_12      -0.0684235000
_diffrn_orient_matrix_UB_13      0.0286519000
_diffrn_orient_matrix_UB_21      -0.0466094000
_diffrn_orient_matrix_UB_22      -0.0172047000
_diffrn_orient_matrix_UB_23      -0.0995786000
_diffrn_orient_matrix_UB_31      0.1005066000
_diffrn_orient_matrix_UB_32      -0.0163130000
_diffrn_orient_matrix_UB_33      -0.0151021000
_diffrn_oxdiff_digest_frames     
;
01128302f35f4d4ccc4e7462d335747965000285177
;
_diffrn_oxdiff_digest_hkl        
;
016b8e42c3d8ba2e6a96c16b1419656d5c14cc
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8806
_reflns_number_total             9374
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.905
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0782P)²+7.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C49(H49A,H49B,H49C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.32190(2) 0.430403(15) 0.81870(2) 0.01797(11) Uani 1 d . . .
P1 P 0.17738(4) 0.47910(3) 0.79582(4) 0.01835(13) Uani 1 d . . .
P2 P 0.32669(4) 0.32879(3) 0.78313(4) 0.01986(14) Uani 1 d . . .
O1 O 0.40517(12) 0.44700(8) 0.95745(11) 0.0228(3) Uani 1 d . . .
N1 N 0.26439(18) 0.47495(11) 0.19039(15) 0.0333(5) Uani 1 d . . .
N2 N 0.42659(13) 0.49229(9) 0.79912(13) 0.0191(4) Uani 1 d . . .
N3 N 0.48332(14) 0.51407(9) 0.88124(13) 0.0194(4) Uani 1 d . . .
H3 H 0.5263 0.5428 0.8835 0.023 Uiso 1 calc . . R
C1 C 0.1945(3) 0.42475(16) 0.1609(2) 0.0434(7) Uani 1 d . . .
H1A H 0.2217 0.3856 0.1864 0.065 Uiso 1 calc . . GR
H1B H 0.1790 0.4220 0.0958 0.065 Uiso 1 calc . . GR
H1C H 0.1368 0.4335 0.1810 0.065 Uiso 1 calc . . GR
C2 C 0.2731(2) 0.52179(16) 0.12299(18) 0.0381(6) Uani 1 d . . .
H2A H 0.2319 0.5569 0.1270 0.057 Uiso 1 calc . . GR
H2B H 0.2540 0.5036 0.0634 0.057 Uiso 1 calc . . GR
H2C H 0.3390 0.5358 0.1340 0.057 Uiso 1 calc . . GR
C3 C 0.29623(18) 0.48863(12) 0.28132(16) 0.0251(5) Uani 1 d . . .
C4 C 0.27972(19) 0.44677(12) 0.34885(17) 0.0272(5) Uani 1 d . . .
H4 H 0.2443 0.4102 0.3317 0.033 Uiso 1 calc . . R
C5 C 0.31570(18) 0.45980(12) 0.43983(17) 0.0255(5) Uani 1 d . . .
H5 H 0.3042 0.4314 0.4828 0.031 Uiso 1 calc . . R
C6 C 0.34873(18) 0.54400(12) 0.31094(16) 0.0254(5) Uani 1 d . . .
H6 H 0.3595 0.5729 0.2683 0.030 Uiso 1 calc . . R
C7 C 0.38433(17) 0.55592(12) 0.40215(16) 0.0243(5) Uani 1 d . . .
H7 H 0.4196 0.5925 0.4196 0.029 Uiso 1 calc . . R
C8 C 0.36903(17) 0.51450(11) 0.46959(16) 0.0225(5) Uani 1 d . . .
C9 C 0.40968(17) 0.52901(11) 0.56417(16) 0.0227(5) Uani 1 d . . .
H9 H 0.4518 0.5631 0.5757 0.027 Uiso 1 calc . . R
C10 C 0.39371(17) 0.49890(11) 0.63776(16) 0.0222(4) Uani 1 d . . .
H10 H 0.3500 0.4657 0.6304 0.027 Uiso 1 calc . . R
C11 C 0.44382(16) 0.51807(11) 0.72674(16) 0.0208(4) Uani 1 d . . .
H11 H 0.4899 0.5498 0.7332 0.025 Uiso 1 calc . . R
C12 C 0.46726(16) 0.48786(10) 0.95641(15) 0.0195(4) Uani 1 d . . .
C13 C 0.17004(17) 0.54456(11) 0.87224(15) 0.0211(4) Uani 1 d . . .
C14 C 0.08977(18) 0.55484(12) 0.90765(16) 0.0253(5) Uani 1 d . . .
H14 H 0.0387 0.5263 0.8960 0.030 Uiso 1 calc . . R
C15 C 0.08568(19) 0.60810(13) 0.96093(17) 0.0295(5) Uani 1 d . . .
H15 H 0.0319 0.6149 0.9846 0.035 Uiso 1 calc . . R
C16 C 0.1616(2) 0.65074(12) 0.97857(17) 0.0289(5) Uani 1 d . . .
H16 H 0.1583 0.6864 1.0133 0.035 Uiso 1 calc . . R
C17 C 0.24249(19) 0.64013(11) 0.94436(17) 0.0278(5) Uani 1 d . . .
H17 H 0.2936 0.6685 0.9566 0.033 Uiso 1 calc . . R
C18 C 0.24713(18) 0.58718(11) 0.89195(16) 0.0240(5) Uani 1 d . . .
H18 H 0.3018 0.5800 0.8698 0.029 Uiso 1 calc . . R
C19 C 0.14346(16) 0.51607(11) 0.68381(16) 0.0206(4) Uani 1 d . . .
C20 C 0.11714(19) 0.57927(12) 0.67137(17) 0.0280(5) Uani 1 d . . .
H20 H 0.1140 0.6040 0.7212 0.034 Uiso 1 calc . . R
C21 C 0.0957(2) 0.60533(13) 0.58528(19) 0.0335(6) Uani 1 d . . .
H21 H 0.0796 0.6477 0.5778 0.040 Uiso 1 calc . . R
C22 C 0.0980(2) 0.56885(13) 0.51032(18) 0.0306(6) Uani 1 d . . .
H22 H 0.0834 0.5865 0.4525 0.037 Uiso 1 calc . . R
C23 C 0.12236(18) 0.50585(13) 0.52186(17) 0.0277(5) Uani 1 d . . .
H23 H 0.1230 0.4810 0.4715 0.033 Uiso 1 calc . . R
C24 C 0.14568(17) 0.47961(12) 0.60756(16) 0.0246(5) Uani 1 d . . .
H24 H 0.1630 0.4374 0.6147 0.030 Uiso 1 calc . . R
C25 C 0.07299(17) 0.42999(11) 0.79856(16) 0.0213(4) Uani 1 d . . .
C26 C -0.01827(18) 0.44064(12) 0.74128(17) 0.0261(5) Uani 1 d . . .
H26 H -0.0285 0.4755 0.7031 0.031 Uiso 1 calc . . R
C27 C -0.09390(19) 0.39907(14) 0.74139(19) 0.0326(6) Uani 1 d . . .
H27 H -0.1545 0.4062 0.7031 0.039 Uiso 1 calc . . R
C28 C -0.0792(2) 0.34700(13) 0.79844(19) 0.0328(6) Uani 1 d . . .
H28 H -0.1296 0.3190 0.7976 0.039 Uiso 1 calc . . R
C29 C 0.0105(2) 0.33675(13) 0.85649(19) 0.0308(5) Uani 1 d . . .
H29 H 0.0201 0.3022 0.8951 0.037 Uiso 1 calc . . R
C30 C 0.08621(18) 0.37813(11) 0.85706(17) 0.0254(5) Uani 1 d . . .
H30 H 0.1462 0.3713 0.8966 0.030 Uiso 1 calc . . R
C31 C 0.44295(17) 0.29546(11) 0.77610(16) 0.0223(5) Uani 1 d . . .
C32 C 0.45046(19) 0.23698(12) 0.73621(18) 0.0291(5) Uani 1 d . . .
H32 H 0.3949 0.2139 0.7114 0.035 Uiso 1 calc . . R
C33 C 0.5407(2) 0.21319(13) 0.73352(19) 0.0339(6) Uani 1 d . . .
H33 H 0.5450 0.1745 0.7061 0.041 Uiso 1 calc . . R
C34 C 0.62419(19) 0.24647(13) 0.77126(19) 0.0318(6) Uani 1 d . . .
H34 H 0.6844 0.2303 0.7691 0.038 Uiso 1 calc . . R
C35 C 0.61756(18) 0.30406(12) 0.81228(18) 0.0296(5) Uani 1 d . . .
H35 H 0.6735 0.3263 0.8385 0.036 Uiso 1 calc . . R
C36 C 0.52746(18) 0.32856(11) 0.81421(17) 0.0256(5) Uani 1 d . . .
H36 H 0.5235 0.3674 0.8412 0.031 Uiso 1 calc . . R
C37 C 0.28703(17) 0.27703(11) 0.86310(17) 0.0245(5) Uani 1 d . . .
C38 C 0.23490(19) 0.22174(12) 0.8377(2) 0.0324(6) Uani 1 d . . .
H38 H 0.2197 0.2091 0.7772 0.039 Uiso 1 calc . . R
C39 C 0.2056(2) 0.18556(14) 0.9024(2) 0.0421(7) Uani 1 d . . .
H39 H 0.1702 0.1490 0.8849 0.051 Uiso 1 calc . . R
C40 C 0.2288(2) 0.20345(16) 0.9928(2) 0.0449(7) Uani 1 d . . .
H40 H 0.2084 0.1791 1.0358 0.054 Uiso 1 calc . . R
C41 C 0.2825(2) 0.25777(14) 1.0196(2) 0.0382(6) Uani 1 d . . .
H41 H 0.2996 0.2693 1.0805 0.046 Uiso 1 calc . . R
C42 C 0.31052(19) 0.29469(12) 0.95459(18) 0.0297(5) Uani 1 d . . .
H42 H 0.3452 0.3315 0.9721 0.036 Uiso 1 calc . . R
C43 C 0.24659(17) 0.31302(10) 0.67180(16) 0.0233(5) Uani 1 d . . .
C44 C 0.14691(18) 0.30769(12) 0.66274(18) 0.0280(5) Uani 1 d . . .
H44 H 0.1221 0.3071 0.7142 0.034 Uiso 1 calc . . R
C45 C 0.08453(19) 0.30324(14) 0.57698(19) 0.0331(6) Uani 1 d . . .
H45 H 0.0182 0.3001 0.5715 0.040 Uiso 1 calc . . R
C46 C 0.1205(2) 0.30352(13) 0.49978(18) 0.0331(6) Uani 1 d . . .
H46 H 0.0786 0.2998 0.4427 0.040 Uiso 1 calc . . R
C47 C 0.2188(2) 0.30933(12) 0.50761(18) 0.0295(5) Uani 1 d . . .
H47 H 0.2430 0.3097 0.4558 0.035 Uiso 1 calc . . R
C48 C 0.28183(19) 0.31462(11) 0.59338(17) 0.0259(5) Uani 1 d . . .
H48 H 0.3479 0.3193 0.5983 0.031 Uiso 1 calc . . R
O2 O 0.52355(18) 0.65523(14) 0.6560(2) 0.0609(7) Uani 1 d . . .
O3 O 0.65586(17) 0.68707(12) 0.74514(19) 0.0543(6) Uani 1 d . . .
O4 O 0.6223(2) 0.71470(12) 0.6040(2) 0.0589(7) Uani 1 d . . .
N4 N 0.5991(2) 0.68583(13) 0.6633(2) 0.0453(6) Uani 1 d . . .
O5 O 0.57379(14) 0.62440(9) 0.85982(14) 0.0338(4) Uani 1 d . . .
H5A H 0.5974 0.6327 0.8168 0.051 Uiso 1 calc . . GR
C49 C 0.4939(3) 0.66526(17) 0.8585(3) 0.0548(9) Uani 1 d . . .
H49A H 0.4352 0.6455 0.8258 0.082 Uiso 1 calc . . GR
H49B H 0.5030 0.7040 0.8290 0.082 Uiso 1 calc . . GR
H49C H 0.4897 0.6738 0.9196 0.082 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2540(6) . ?
Cu1 P2 2.2323(6) . ?
Cu1 O1 2.1823(16) . ?
Cu1 N2 2.061(2) . ?
P1 C13 1.830(2) . ?
P1 C19 1.828(2) . ?
P1 C25 1.824(2) . ?
P2 C31 1.826(2) . ?
P2 C37 1.823(3) . ?
P2 C43 1.828(2) . ?
O1 C12 1.242(3) . ?
N1 C1 1.455(4) . ?
N1 C2 1.453(4) . ?
N1 C3 1.375(3) . ?
N2 N3 1.391(3) . ?
N2 C11 1.301(3) . ?
N3 H3 0.8600 . ?
N3 C12 1.336(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.418(4) . ?
C3 C6 1.409(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C8 1.403(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(3) . ?
C8 C9 1.445(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.426(3) . ?
C11 H11 0.9300 . ?
C12 C12 1.514(4) 3_667 ?
C13 C14 1.390(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 C24 1.398(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(3) . ?
C25 C30 1.399(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(3) . ?
C31 C36 1.394(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(3) . ?
C37 C42 1.398(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(4) . ?
C43 C48 1.396(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.397(3) . ?
C48 H48 0.9300 . ?
O2 N4 1.238(4) . ?
O3 N4 1.309(4) . ?
O4 N4 1.198(4) . ?
O5 H5A 0.8200 . ?
O5 C49 1.427(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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
P2 Cu1 P1 119.14(2) . . ?
O1 Cu1 P1 109.86(5) . . ?
O1 Cu1 P2 110.39(5) . . ?
N2 Cu1 P1 110.38(6) . . ?
N2 Cu1 P2 121.26(6) . . ?
N2 Cu1 O1 77.90(7) . . ?
C13 P1 Cu1 116.09(8) . . ?
C19 P1 Cu1 111.71(8) . . ?
C19 P1 C13 102.60(10) . . ?
C25 P1 Cu1 116.81(8) . . ?
C25 P1 C13 104.58(11) . . ?
C25 P1 C19 103.36(11) . . ?
C31 P2 Cu1 118.04(8) . . ?
C31 P2 C43 104.43(11) . . ?
C37 P2 Cu1 113.08(8) . . ?
C37 P2 C31 103.44(11) . . ?
C37 P2 C43 106.20(11) . . ?
C43 P2 Cu1 110.63(7) . . ?
C12 O1 Cu1 109.00(14) . . ?
C2 N1 C1 117.0(2) . . ?
C3 N1 C1 120.1(2) . . ?
C3 N1 C2 119.8(2) . . ?
N3 N2 Cu1 111.65(14) . . ?
C11 N2 Cu1 132.71(16) . . ?
C11 N2 N3 115.35(19) . . ?
N2 N3 H3 121.8 . . ?
C12 N3 N2 116.31(18) . . ?
C12 N3 H3 121.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 121.2(2) . . ?
N1 C3 C6 121.3(2) . . ?
C6 C3 C4 117.5(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C8 122.1(2) . . ?
C8 C5 H5 119.0 . . ?
C3 C6 H6 119.5 . . ?
C7 C6 C3 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.1(2) . . ?
C8 C7 H7 119.0 . . ?
C5 C8 C7 116.8(2) . . ?
C5 C8 C9 123.6(2) . . ?
C7 C8 C9 119.5(2) . . ?
C8 C9 H9 116.2 . . ?
C10 C9 C8 127.7(2) . . ?
C10 C9 H9 116.2 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
N2 C11 C10 121.6(2) . . ?
N2 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
O1 C12 N3 124.7(2) . . ?
O1 C12 C12 121.3(3) . 3_667 ?
N3 C12 C12 114.0(2) . 3_667 ?
C14 C13 P1 122.69(18) . . ?
C14 C13 C18 119.3(2) . . ?
C18 C13 P1 117.91(18) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 122.86(18) . . ?
C20 C19 C24 118.7(2) . . ?
C24 C19 P1 118.40(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 P1 122.26(19) . . ?
C26 C25 C30 119.1(2) . . ?
C30 C25 P1 118.58(18) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P2 122.29(18) . . ?
C36 C31 P2 118.92(18) . . ?
C36 C31 C32 118.8(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 P2 123.6(2) . . ?
C38 C37 C42 119.1(2) . . ?
C42 C37 P2 117.27(18) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C44 C43 P2 120.06(19) . . ?
C48 C43 P2 120.66(19) . . ?
C48 C43 C44 118.7(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.6(2) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
O2 N4 O3 114.9(3) . . ?
O4 N4 O2 126.2(3) . . ?
O4 N4 O3 118.8(3) . . ?
C49 O5 H5A 109.5 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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 C13 C14 -139.95(18) . . . . ?
Cu1 P1 C13 C18 43.0(2) . . . . ?
Cu1 P1 C19 C20 -126.8(2) . . . . ?
Cu1 P1 C19 C24 52.0(2) . . . . ?
Cu1 P1 C25 C26 -143.61(18) . . . . ?
Cu1 P1 C25 C30 33.2(2) . . . . ?
Cu1 P2 C31 C32 -166.14(18) . . . . ?
Cu1 P2 C31 C36 15.8(2) . . . . ?
Cu1 P2 C37 C38 144.2(2) . . . . ?
Cu1 P2 C37 C42 -35.5(2) . . . . ?
Cu1 P2 C43 C44 -78.4(2) . . . . ?
Cu1 P2 C43 C48 92.85(19) . . . . ?
Cu1 O1 C12 N3 -3.8(3) . . . . ?
Cu1 O1 C12 C12 176.5(2) . . . 3_667 ?
Cu1 N2 N3 C12 5.9(2) . . . . ?
Cu1 N2 C11 C10 -9.1(3) . . . . ?
P1 Cu1 P2 C31 165.50(9) . . . . ?
P1 Cu1 P2 C37 -73.63(9) . . . . ?
P1 Cu1 P2 C43 45.35(10) . . . . ?
P1 Cu1 O1 C12 -102.43(15) . . . . ?
P1 Cu1 N2 N3 101.23(13) . . . . ?
P1 Cu1 N2 C11 -72.1(2) . . . . ?
P1 C13 C14 C15 -175.74(19) . . . . ?
P1 C13 C18 C17 175.49(18) . . . . ?
P1 C19 C20 C21 177.5(2) . . . . ?
P1 C19 C24 C23 -178.82(19) . . . . ?
P1 C25 C26 C27 175.3(2) . . . . ?
P1 C25 C30 C29 -175.15(19) . . . . ?
P2 Cu1 P1 C13 150.82(9) . . . . ?
P2 Cu1 P1 C19 -92.03(8) . . . . ?
P2 Cu1 P1 C25 26.66(9) . . . . ?
P2 Cu1 O1 C12 124.21(14) . . . . ?
P2 Cu1 N2 N3 -112.35(13) . . . . ?
P2 Cu1 N2 C11 74.3(2) . . . . ?
P2 C31 C32 C33 -179.2(2) . . . . ?
P2 C31 C36 C35 178.4(2) . . . . ?
P2 C37 C38 C39 -178.7(2) . . . . ?
P2 C37 C42 C41 179.8(2) . . . . ?
P2 C43 C44 C45 172.3(2) . . . . ?
P2 C43 C48 C47 -173.03(18) . . . . ?
O1 Cu1 P1 C13 22.10(10) . . . . ?
O1 Cu1 P1 C19 139.25(9) . . . . ?
O1 Cu1 P1 C25 -102.07(10) . . . . ?
O1 Cu1 P2 C31 -66.02(10) . . . . ?
O1 Cu1 P2 C37 54.86(10) . . . . ?
O1 Cu1 P2 C43 173.84(10) . . . . ?
O1 Cu1 N2 N3 -5.69(13) . . . . ?
O1 Cu1 N2 C11 -179.0(2) . . . . ?
N1 C3 C4 C5 177.2(2) . . . . ?
N1 C3 C6 C7 -176.9(2) . . . . ?
N2 Cu1 P1 C13 -61.96(10) . . . . ?
N2 Cu1 P1 C19 55.20(10) . . . . ?
N2 Cu1 P1 C25 173.88(10) . . . . ?
N2 Cu1 P2 C31 21.92(11) . . . . ?
N2 Cu1 P2 C37 142.79(10) . . . . ?
N2 Cu1 P2 C43 -98.23(11) . . . . ?
N2 Cu1 O1 C12 5.10(15) . . . . ?
N2 N3 C12 O1 -1.2(3) . . . . ?
N2 N3 C12 C12 178.5(2) . . . 3_667 ?
N3 N2 C11 C10 177.7(2) . . . . ?
C1 N1 C3 C4 14.1(4) . . . . ?
C1 N1 C3 C6 -167.6(3) . . . . ?
C2 N1 C3 C4 173.3(2) . . . . ?
C2 N1 C3 C6 -8.4(4) . . . . ?
C3 C4 C5 C8 0.4(4) . . . . ?
C3 C6 C7 C8 -1.0(4) . . . . ?
C4 C3 C6 C7 1.5(4) . . . . ?
C4 C5 C8 C7 0.1(4) . . . . ?
C4 C5 C8 C9 -178.5(2) . . . . ?
C5 C8 C9 C10 -9.5(4) . . . . ?
C6 C3 C4 C5 -1.2(4) . . . . ?
C6 C7 C8 C5 0.2(4) . . . . ?
C6 C7 C8 C9 178.9(2) . . . . ?
C7 C8 C9 C10 171.9(2) . . . . ?
C8 C9 C10 C11 177.1(2) . . . . ?
C9 C10 C11 N2 176.4(2) . . . . ?
C11 N2 N3 C12 -179.5(2) . . . . ?
C13 P1 C19 C20 -1.8(2) . . . . ?
C13 P1 C19 C24 177.04(19) . . . . ?
C13 P1 C25 C26 86.5(2) . . . . ?
C13 P1 C25 C30 -96.6(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C13 C18 C17 -1.7(3) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C19 P1 C13 C14 97.9(2) . . . . ?
C19 P1 C13 C18 -79.15(19) . . . . ?
C19 P1 C25 C26 -20.5(2) . . . . ?
C19 P1 C25 C30 156.34(19) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C20 C19 C24 C23 0.1(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C19 1.1(4) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C25 P1 C13 C14 -9.7(2) . . . . ?
C25 P1 C13 C18 173.22(18) . . . . ?
C25 P1 C19 C20 106.7(2) . . . . ?
C25 P1 C19 C24 -74.4(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C25 C30 C29 1.8(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C25 -0.7(4) . . . . ?
C30 C25 C26 C27 -1.5(4) . . . . ?
C31 P2 C37 C38 -87.0(2) . . . . ?
C31 P2 C37 C42 93.3(2) . . . . ?
C31 P2 C43 C44 153.6(2) . . . . ?
C31 P2 C43 C48 -35.1(2) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C32 C31 C36 C35 0.3(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
C37 P2 C31 C32 68.1(2) . . . . ?
C37 P2 C31 C36 -109.9(2) . . . . ?
C37 P2 C43 C44 44.7(2) . . . . ?
C37 P2 C43 C48 -144.08(19) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
C38 C39 C40 C41 -0.5(5) . . . . ?
C39 C40 C41 C42 1.6(5) . . . . ?
C40 C41 C42 C37 -1.4(4) . . . . ?
C42 C37 C38 C39 1.1(4) . . . . ?
C43 P2 C31 C32 -42.8(2) . . . . ?
C43 P2 C31 C36 139.1(2) . . . . ?
C43 P2 C37 C38 22.7(2) . . . . ?
C43 P2 C37 C42 -157.05(19) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C43 C48 C47 -1.7(3) . . . . ?
C44 C45 C46 C47 -1.1(4) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C46 C47 C48 C43 1.1(4) . . . . ?
C48 C43 C44 C45 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 1.372
_oxdiff_exptl_absorpt_empirical_full_min 0.777
