# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20171208-2
_database_code_depnum_ccdc_archive 'CCDC 2033564'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Cu N6 P2, B F4'
_chemical_formula_sum            'C45 H36 B Cu F4 N6 P2'
_chemical_formula_weight         873.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 N8 P8 Cu1 B1 F4 O1'
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   8.79421(9)
_cell_length_b                   11.97329(12)
_cell_length_c                   20.23452(19)
_cell_angle_alpha                93.6821(8)
_cell_angle_beta                 95.5889(8)
_cell_angle_gamma                106.8124(9)
_cell_volume                     2020.28(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18161
_cell_measurement_temperature    132.98(10)
_cell_measurement_theta_max      73.6760
_cell_measurement_theta_min      4.2620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.967
_diffrn_reflns_theta_min         3.875
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      132.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.50    0.50    --    0.00  57.00  90.00  222
  2  ω    -89.00  18.00   0.50    0.50    --    0.00 -19.00 120.00  214
  3  ω    -89.00  18.00   0.50    0.50    --    0.00 -19.00 150.00  214
  4  ω    -89.00  -3.00   0.50    0.50    --    0.00 -57.00-120.00  172
  5  ω    -34.00  14.00   0.50    0.50    --    0.00 -37.00 -90.00   96
  6  ω      9.00  40.00   0.50    0.50    --   94.60 -61.00 120.00   62
  7  ω     33.00 100.00   0.50    0.50    --   94.60 -61.00-120.00  134
  8  ω      7.00 126.00   0.50    0.50    --   94.60 -82.00   0.00  238
  9  ω     75.00 183.00   0.50    0.50    --   94.60  45.00  90.00  216
 10  ω     36.00 124.00   0.50    0.50    --   94.60 -82.00-120.00  176
 11  ω     12.00 118.00   0.50    0.50    --   94.60 -61.00   0.00  212
 12  ω     16.00 116.00   0.50    0.50    --   94.60 -15.00 120.00  200
 13  ω     49.00 125.00   0.50    0.50    --   94.60 -82.00 150.00  152
 14  ω     72.00 125.00   0.50    0.50    --   94.60 -82.00  60.00  106
 15  ω      6.00 106.00   0.50    0.50    --   94.60 -30.00 120.00  200
 16  ω      5.00  40.00   0.50    0.50    --   94.60 -82.00  60.00   70
 17  ω     63.00  89.00   0.50    0.50    --   94.60 -61.00 120.00   52
 18  ω      8.00  45.00   0.50    0.50    --   94.60 -82.00 150.00   74
 19  ω     77.00 103.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 20  ω     65.00 120.00   0.50    0.50    --   94.60  77.00 -50.20  110
 21  ω     84.00 123.00   0.50    0.50    --   94.60 -82.00  90.00   78
 22  ω    108.00 183.00   0.50    0.50    --   94.60  34.00  63.43  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0237664000
_diffrn_orient_matrix_UB_12      -0.0756422000
_diffrn_orient_matrix_UB_13      0.0566339000
_diffrn_orient_matrix_UB_21      -0.1808181000
_diffrn_orient_matrix_UB_22      -0.0645643000
_diffrn_orient_matrix_UB_23      -0.0096991000
_diffrn_orient_matrix_UB_31      0.0270231000
_diffrn_orient_matrix_UB_32      -0.0913659000
_diffrn_orient_matrix_UB_33      -0.0510508000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7558
_reflns_number_total             7930
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+1.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C37(H37), C41(H41), C22(H22), C43(H43), C30(H30), C42(H42),
 C10(H10), C31(H31), C32(H32), C45(H45), C44(H44), C16(H16), C18(H18), C25(H25),
  C9(H9), C26(H26), C29(H29), C19(H19), C8(H8), C2(H2), C38(H38), C39(H39),
 C23(H23), C13(H13), C17(H17), C14(H14), C1(H1), C35(H35), C36(H36), C3(H3),
 C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59127(3) 0.24918(2) 0.72958(2) 0.01798(7) Uani 1 1 d . . . . .
P2 P 0.33144(5) 0.22797(3) 0.73795(2) 0.01749(9) Uani 1 1 d . . . . .
P1 P 0.70742(5) 0.31203(3) 0.83295(2) 0.01674(9) Uani 1 1 d . . . . .
F3 F 0.63403(16) 0.71567(10) 0.69327(6) 0.0417(3) Uani 1 1 d . . . . .
F2 F 0.42637(16) 0.60255(11) 0.73910(7) 0.0520(3) Uani 1 1 d . . . . .
F1 F 0.66723(19) 0.67616(16) 0.79964(7) 0.0657(4) Uani 1 1 d . . . . .
F4 F 0.5214(2) 0.79752(12) 0.77024(8) 0.0637(4) Uani 1 1 d . . . . .
N2 N 0.63765(16) 0.34943(12) 0.65091(7) 0.0203(3) Uani 1 1 d . . . . .
N6 N 0.43266(17) 0.34769(12) 0.98316(7) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.63251(16) 0.12665(11) 0.66260(7) 0.0182(3) Uani 1 1 d . . . . .
N5 N 0.41675(16) 0.32872(12) 0.86706(7) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.74252(19) 0.08556(14) 0.43423(7) 0.0303(3) Uani 1 1 d . . . . .
N4 N 0.7163(2) 0.31187(14) 0.41902(7) 0.0310(3) Uani 1 1 d . . . . .
C27 C 0.71119(18) 0.19758(14) 0.88758(8) 0.0185(3) Uani 1 1 d . . . . .
C28 C 0.68277(19) 0.20424(14) 0.95419(8) 0.0218(3) Uani 1 1 d . . . . .
H28 H 0.6666 0.2718 0.9736 0.026 Uiso 1 1 calc R . . . .
C7 C 0.68479(19) 0.09999(14) 0.54815(8) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.65896(18) 0.16793(13) 0.60235(8) 0.0176(3) Uani 1 1 d . . . . .
C5 C 0.65717(18) 0.28786(14) 0.59561(8) 0.0184(3) Uani 1 1 d . . . . .
C37 C 0.0775(2) 0.31617(19) 0.54705(10) 0.0371(5) Uani 1 1 d . . . . .
H37 H 0.0330 0.3356 0.5074 0.045 Uiso 1 1 calc R . . . .
C41 C 0.2913(2) 0.01705(15) 0.79227(8) 0.0238(3) Uani 1 1 d . . . . .
H41 H 0.4018 0.0442 0.8031 0.029 Uiso 1 1 calc R . . . .
C22 C 1.0019(2) 0.43707(15) 0.91014(8) 0.0234(3) Uani 1 1 d . . . . .
H22 H 0.9668 0.3919 0.9445 0.028 Uiso 1 1 calc R . . . .
C43 C 0.0421(2) -0.13389(16) 0.79288(9) 0.0297(4) Uani 1 1 d . . . . .
H43 H -0.0145 -0.2073 0.8039 0.036 Uiso 1 1 calc R . . . .
C30 C 0.7020(2) 0.00907(16) 0.96367(10) 0.0297(4) Uani 1 1 d . . . . .
H30 H 0.6973 -0.0539 0.9889 0.036 Uiso 1 1 calc R . . . .
C42 C 0.2069(2) -0.09227(16) 0.80922(9) 0.0289(4) Uani 1 1 d . . . . .
H42 H 0.2609 -0.1377 0.8316 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6298(2) 0.01573(14) 0.66900(8) 0.0223(3) Uani 1 1 d . . . . .
H10 H 0.6090 -0.0142 0.7096 0.027 Uiso 1 1 calc R . . . .
C40 C 0.21155(19) 0.08653(14) 0.75916(8) 0.0197(3) Uani 1 1 d . . . . .
C31 C 0.7324(2) 0.00177(16) 0.89765(10) 0.0308(4) Uani 1 1 d . . . . .
H31 H 0.7496 -0.0657 0.8786 0.037 Uiso 1 1 calc R . . . .
C32 C 0.7370(2) 0.09577(15) 0.86014(9) 0.0252(3) Uani 1 1 d . . . . .
H32 H 0.7577 0.0906 0.8160 0.030 Uiso 1 1 calc R . . . .
C45 C 0.0457(2) 0.04448(15) 0.74316(9) 0.0256(4) Uani 1 1 d . . . . .
H45 H -0.0090 0.0900 0.7213 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7088(2) 0.15040(15) 0.48489(8) 0.0229(3) Uani 1 1 d . . . . .
C20 C 0.58558(18) 0.39553(13) 0.87196(8) 0.0192(3) Uani 1 1 d . . . . .
H20A H 0.6274 0.4176 0.9186 0.023 Uiso 1 1 calc R . . . .
H20B H 0.5955 0.4669 0.8504 0.023 Uiso 1 1 calc R . . . .
C44 C -0.0378(2) -0.06524(16) 0.75992(10) 0.0300(4) Uani 1 1 d . . . . .
H44 H -0.1483 -0.0930 0.7490 0.036 Uiso 1 1 calc R . . . .
C15 C 0.34431(19) 0.30126(13) 0.92501(8) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.21792(19) 0.26078(15) 0.66540(8) 0.0220(3) Uani 1 1 d . . . . .
C16 C 0.1866(2) 0.22685(15) 0.92145(9) 0.0235(3) Uani 1 1 d . . . . .
H16 H 0.1305 0.1896 0.8808 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2046(2) 0.26423(17) 1.03996(9) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.1585 0.2572 1.0795 0.035 Uiso 1 1 calc R . . . .
C25 C 1.1070(2) 0.57554(16) 0.80900(10) 0.0317(4) Uani 1 1 d . . . . .
H25 H 1.1415 0.6224 0.7753 0.038 Uiso 1 1 calc R . . . .
C21 C 0.90523(19) 0.42005(14) 0.84938(8) 0.0196(3) Uani 1 1 d . . . . .
C9 C 0.6568(2) -0.05716(15) 0.61794(9) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.6562 -0.1333 0.6249 0.032 Uiso 1 1 calc R . . . .
C26 C 0.9595(2) 0.48997(16) 0.79878(9) 0.0269(4) Uani 1 1 d . . . . .
H26 H 0.8962 0.4791 0.7579 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6786(2) 0.11023(16) 0.99169(9) 0.0271(4) Uani 1 1 d . . . . .
H29 H 0.6600 0.1155 1.0361 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3617(2) 0.32826(15) 1.03908(9) 0.0255(4) Uani 1 1 d . . . . .
H19 H 0.4228 0.3601 1.0797 0.031 Uiso 1 1 calc R . . . .
C8 C 0.6844(2) -0.01521(15) 0.55706(9) 0.0258(4) Uani 1 1 d . . . . .
H8 H 0.7026 -0.0626 0.5223 0.031 Uiso 1 1 calc R . . . .
C2 C 0.6452(2) 0.51124(16) 0.58611(10) 0.0318(4) Uani 1 1 d . . . . .
H2 H 0.6401 0.5875 0.5844 0.038 Uiso 1 1 calc R . . . .
C38 C 0.1251(3) 0.2160(2) 0.54766(10) 0.0444(5) Uani 1 1 d . . . . .
H38 H 0.1091 0.1665 0.5087 0.053 Uiso 1 1 calc R . . . .
C39 C 0.1965(3) 0.1889(2) 0.60616(9) 0.0368(5) Uani 1 1 d . . . . .
H39 H 0.2305 0.1222 0.6059 0.044 Uiso 1 1 calc R . . . .
C23 C 1.1510(2) 0.52149(15) 0.91961(9) 0.0281(4) Uani 1 1 d . . . . .
H23 H 1.2161 0.5312 0.9599 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6986(2) 0.26361(15) 0.47764(8) 0.0230(3) Uani 1 1 d . . . . .
C13 C 0.7454(3) 0.24603(19) 0.36969(9) 0.0374(5) Uani 1 1 d . . . . .
H13 H 0.7562 0.2750 0.3283 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1174(2) 0.21052(17) 0.97965(10) 0.0289(4) Uani 1 1 d . . . . .
H17 H 0.0122 0.1635 0.9785 0.035 Uiso 1 1 calc R . . . .
C14 C 0.7606(3) 0.13468(18) 0.37751(9) 0.0361(4) Uani 1 1 d . . . . .
H14 H 0.7843 0.0932 0.3415 0.043 Uiso 1 1 calc R . . . .
C1 C 0.6319(2) 0.45889(15) 0.64573(9) 0.0268(4) Uani 1 1 d . . . . .
H1 H 0.6185 0.5019 0.6835 0.032 Uiso 1 1 calc R . . . .
C35 C 0.1660(2) 0.35942(17) 0.66450(10) 0.0354(4) Uani 1 1 d . . . . .
H35 H 0.1777 0.4077 0.7037 0.042 Uiso 1 1 calc R . . . .
C36 C 0.0961(3) 0.38685(18) 0.60510(12) 0.0429(5) Uani 1 1 d . . . . .
H36 H 0.0621 0.4535 0.6050 0.052 Uiso 1 1 calc R . . . .
C3 C 0.6659(2) 0.44945(16) 0.52996(9) 0.0280(4) Uani 1 1 d . . . . .
H3 H 0.6752 0.4832 0.4898 0.034 Uiso 1 1 calc R . . . .
C33 C 0.31829(19) 0.33488(14) 0.80582(8) 0.0198(3) Uani 1 1 d . . . . .
H33A H 0.3533 0.4134 0.7919 0.024 Uiso 1 1 calc R . . . .
H33B H 0.2077 0.3191 0.8143 0.024 Uiso 1 1 calc R . . . .
C4 C 0.67277(19) 0.33429(14) 0.53408(8) 0.0215(3) Uani 1 1 d . . . . .
C24 C 1.2028(2) 0.59113(15) 0.86934(10) 0.0303(4) Uani 1 1 d . . . . .
H24 H 1.3018 0.6483 0.8761 0.036 Uiso 1 1 calc R . . . .
B1 B 0.5610(3) 0.69856(18) 0.75166(11) 0.0281(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2493(4) . ?
Cu1 P1 2.2184(4) . ?
Cu1 N2 2.0568(14) . ?
Cu1 N1 2.0662(14) . ?
P2 C40 1.8200(17) . ?
P2 C34 1.8225(17) . ?
P2 C33 1.8518(16) . ?
P1 C27 1.8207(16) . ?
P1 C20 1.8584(16) . ?
P1 C21 1.8276(16) . ?
F3 B1 1.398(2) . ?
F2 B1 1.380(2) . ?
F1 B1 1.374(2) . ?
F4 B1 1.369(2) . ?
N2 C5 1.353(2) . ?
N2 C1 1.336(2) . ?
N6 C15 1.336(2) . ?
N6 C19 1.346(2) . ?
N1 C6 1.360(2) . ?
N1 C10 1.336(2) . ?
N5 C20 1.459(2) . ?
N5 C15 1.401(2) . ?
N5 C33 1.459(2) . ?
N3 C12 1.353(2) . ?
N3 C14 1.325(2) . ?
N4 C11 1.355(2) . ?
N4 C13 1.322(3) . ?
C27 C28 1.396(2) . ?
C27 C32 1.394(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(2) . ?
C7 C6 1.399(2) . ?
C7 C12 1.458(2) . ?
C7 C8 1.402(2) . ?
C6 C5 1.456(2) . ?
C5 C4 1.399(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(3) . ?
C37 C36 1.370(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(2) . ?
C41 C40 1.397(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(2) . ?
C22 C23 1.391(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.388(3) . ?
C43 C44 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(3) . ?
C30 C29 1.382(3) . ?
C42 H42 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.392(2) . ?
C40 C45 1.396(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(2) . ?
C32 H32 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.388(2) . ?
C12 C11 1.400(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C44 H44 0.9300 . ?
C15 C16 1.407(2) . ?
C34 C39 1.394(3) . ?
C34 C35 1.385(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C18 C17 1.387(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(2) . ?
C25 C24 1.384(3) . ?
C21 C26 1.397(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.377(2) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C19 H19 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.394(2) . ?
C2 C3 1.372(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(3) . ?
C39 H39 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C11 C4 1.452(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(3) . ?
C17 H17 0.9300 . ?
C14 H14 0.9300 . ?
C1 H1 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.398(3) . ?
C36 H36 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.405(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 103.018(17) . . ?
N2 Cu1 P2 103.54(4) . . ?
N2 Cu1 P1 122.66(4) . . ?
N2 Cu1 N1 81.11(5) . . ?
N1 Cu1 P2 114.70(4) . . ?
N1 Cu1 P1 129.10(4) . . ?
C40 P2 Cu1 116.92(5) . . ?
C40 P2 C34 105.59(8) . . ?
C40 P2 C33 104.83(7) . . ?
C34 P2 Cu1 115.75(5) . . ?
C34 P2 C33 103.92(8) . . ?
C33 P2 Cu1 108.55(5) . . ?
C27 P1 Cu1 115.30(5) . . ?
C27 P1 C20 104.65(7) . . ?
C27 P1 C21 106.07(7) . . ?
C20 P1 Cu1 107.13(5) . . ?
C21 P1 Cu1 121.32(5) . . ?
C21 P1 C20 100.12(7) . . ?
C5 N2 Cu1 112.75(10) . . ?
C1 N2 Cu1 128.75(12) . . ?
C1 N2 C5 117.98(14) . . ?
C15 N6 C19 117.60(15) . . ?
C6 N1 Cu1 112.17(10) . . ?
C10 N1 Cu1 130.21(11) . . ?
C10 N1 C6 117.55(14) . . ?
C20 N5 C33 115.91(13) . . ?
C15 N5 C20 120.11(13) . . ?
C15 N5 C33 119.40(13) . . ?
C14 N3 C12 115.88(17) . . ?
C13 N4 C11 115.90(17) . . ?
C28 C27 P1 123.64(12) . . ?
C32 C27 P1 117.73(12) . . ?
C32 C27 C28 118.57(15) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.25(16) . . ?
C29 C28 H28 119.9 . . ?
C6 C7 C12 119.29(15) . . ?
C6 C7 C8 118.02(15) . . ?
C8 C7 C12 122.69(15) . . ?
N1 C6 C7 122.88(14) . . ?
N1 C6 C5 116.90(14) . . ?
C7 C6 C5 120.21(14) . . ?
N2 C5 C6 116.75(14) . . ?
N2 C5 C4 122.82(15) . . ?
C4 C5 C6 120.43(15) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.66(18) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.52(16) . . ?
C40 C41 H41 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.21(16) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.62(16) . . ?
C44 C43 H43 120.2 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.70(16) . . ?
C41 C42 C43 120.11(17) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
N1 C10 H10 118.4 . . ?
N1 C10 C9 123.21(15) . . ?
C9 C10 H10 118.4 . . ?
C41 C40 P2 117.71(13) . . ?
C45 C40 P2 123.17(13) . . ?
C45 C40 C41 119.12(15) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.71(17) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.09(16) . . ?
C31 C32 H32 119.5 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.04(16) . . ?
C44 C45 H45 120.0 . . ?
N3 C12 C7 118.32(16) . . ?
N3 C12 C11 121.42(16) . . ?
C11 C12 C7 120.25(15) . . ?
P1 C20 H20A 109.1 . . ?
P1 C20 H20B 109.1 . . ?
N5 C20 P1 112.67(10) . . ?
N5 C20 H20A 109.1 . . ?
N5 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C43 C44 C45 120.59(17) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
N6 C15 N5 116.85(14) . . ?
N6 C15 C16 122.14(15) . . ?
N5 C15 C16 121.00(15) . . ?
C39 C34 P2 117.88(13) . . ?
C35 C34 P2 123.28(14) . . ?
C35 C34 C39 118.52(17) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.34(16) . . ?
C17 C16 H16 120.8 . . ?
C19 C18 H18 121.2 . . ?
C19 C18 C17 117.55(16) . . ?
C17 C18 H18 121.2 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.09(17) . . ?
C22 C21 P1 123.06(12) . . ?
C22 C21 C26 118.94(15) . . ?
C26 C21 P1 117.98(13) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.23(16) . . ?
C8 C9 H9 120.4 . . ?
C25 C26 C21 120.54(17) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.67(17) . . ?
C30 C29 H29 119.7 . . ?
N6 C19 C18 124.13(17) . . ?
N6 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.08(16) . . ?
C9 C8 H8 120.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.54(16) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.58(19) . . ?
C38 C39 H39 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.34(17) . . ?
C24 C23 H23 119.8 . . ?
N4 C11 C12 121.71(16) . . ?
N4 C11 C4 117.96(15) . . ?
C12 C11 C4 120.31(15) . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C14 122.38(17) . . ?
C14 C13 H13 118.8 . . ?
C16 C17 C18 119.91(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N3 C14 C13 122.66(18) . . ?
N3 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N2 C1 C2 122.74(16) . . ?
N2 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.46(19) . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 120.42(19) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.87(16) . . ?
C4 C3 H3 120.6 . . ?
P2 C33 H33A 109.3 . . ?
P2 C33 H33B 109.3 . . ?
N5 C33 P2 111.41(10) . . ?
N5 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C5 C4 C11 119.36(15) . . ?
C5 C4 C3 118.05(16) . . ?
C3 C4 C11 122.59(15) . . ?
C25 C24 C23 119.86(16) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
F2 B1 F3 108.63(16) . . ?
F1 B1 F3 108.01(17) . . ?
F1 B1 F2 109.19(17) . . ?
F4 B1 F3 108.38(16) . . ?
F4 B1 F2 110.88(18) . . ?
F4 B1 F1 111.66(19) . . ?


_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 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_zn-555
_database_code_depnum_ccdc_archive 'CCDC 2033569'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H36 Cu N6 P2, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C46 H40 Cu F3 N6 O4 P2 S'
_chemical_formula_weight         955.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   8.8200(2)
_cell_length_b                   13.0493(4)
_cell_length_c                   19.3364(3)
_cell_angle_alpha                96.339(2)
_cell_angle_beta                 95.3140(10)
_cell_angle_gamma                102.620(2)
_cell_volume                     2142.78(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15936
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6000
_cell_measurement_theta_min      4.6520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23257
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.952
_diffrn_reflns_theta_min         3.932
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.50    0.50    --    0.00  57.00 -60.00  222
  2  ω    -89.00  29.00   0.50    0.50    --    0.00 -77.00 -30.00  236
  3  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00  90.00  212
  4  ω     -7.00  68.00   0.50    0.50    --    0.00  37.00  60.00  150
  5  ω     15.00  61.00   0.50    0.50    --   94.60 -61.00 -30.00   92
  6  ω     36.00 122.00   0.50    0.50    --   94.60 -82.00 150.00  172
  7  ω     14.00  40.00   0.50    0.50    --   94.60 -82.00   0.00   52
  8  ω     95.00 122.00   0.50    0.50    --   94.60 -82.00-120.00   54
  9  ω     79.00 171.00   0.50    0.50    --   94.60  30.00 -60.00  184
 10  ω      5.00  46.00   0.50    0.50    --   94.60 -61.00 150.00   82
 11  ω     49.00 104.00   0.50    0.50    --   94.60 -61.00 150.00  110
 12  ω    110.00 182.00   0.50    0.50    --   94.60  30.00-180.00  144
 13  ω     63.00 103.00   0.50    0.50    --   94.60  82.00  90.00   80
 14  ω     79.00 184.00   0.50    0.50    --   94.60  30.00 -90.00  210
 15  ω     72.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  108
 16  ω     15.00  59.00   0.50    0.50    --   94.60 -82.00  90.00   88
 17  ω     34.00 118.00   0.50    0.50    --   94.60 -61.00 -90.00  168
 18  ω     14.00  41.00   0.50    0.50    --   94.60 -82.00-120.00   54
 19  ω     63.00 117.00   0.50    0.50    --   94.60 -61.00 -30.00  108
 20  ω     16.00 126.00   0.50    0.50    --   94.60 -82.00 -90.00  220
 21  ω     70.00 126.00   0.50    0.50    --   94.60 -82.00   0.00  112
 22  ω     71.00 110.00   0.50    0.50    --   94.60  61.00 150.00   78
 23  ω    101.00 126.00   0.50    0.50    --   94.60 -82.00-180.00   50
 24  ω     88.00 184.00   0.50    0.50    --   94.60  30.00-150.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7407
_reflns_number_total             8379
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.087
_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)+(0.0906P)²+3.5461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C9(H9), C7(H7), C1(H1), C34(H34), C8(H8), C3(H3), C2(H2), C13(H13),
 C21(H21), C27(H27), C38(H38), C22(H22), C17(H17), C25(H25), C37(H37), C24(H24),
  C42(H42), C14(H14), C36(H36), C23(H23), C35(H35), C44(H44), C40(H40),
 C16(H16), C15(H15), C43(H43), C28(H28), C41(H41), C29(H29), C31(H31), C30(H30)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57178(5) 0.75435(4) 0.72353(2) 0.02315(15) Uani 1 1 d . . . . .
P1 P 0.68060(9) 0.81350(7) 0.83291(4) 0.0242(2) Uani 1 1 d . . . . .
S1 S 0.55478(10) 0.85498(7) 0.28312(4) 0.0293(2) Uani 1 1 d . . . . .
P2 P 0.31571(9) 0.73875(7) 0.73231(4) 0.02340(19) Uani 1 1 d . . . . .
F2 F 0.5634(3) 0.74452(18) 0.16155(11) 0.0436(6) Uani 1 1 d . . . . .
F1 F 0.5281(3) 0.65212(17) 0.24626(12) 0.0461(6) Uani 1 1 d . . . . .
F3 F 0.3390(3) 0.7129(2) 0.20050(13) 0.0514(6) Uani 1 1 d . . . . .
O3 O 0.4610(3) 0.8307(2) 0.33881(13) 0.0385(6) Uani 1 1 d . . . . .
N2 N 0.6248(3) 0.8260(2) 0.63640(13) 0.0230(5) Uani 1 1 d . . . . .
O2 O 0.5211(3) 0.9366(2) 0.24417(14) 0.0382(6) Uani 1 1 d . . . . .
O1 O 0.7194(3) 0.8601(2) 0.30225(14) 0.0404(6) Uani 1 1 d . . . . .
N1 N 0.6174(3) 0.6276(2) 0.66230(13) 0.0234(6) Uani 1 1 d . . . . .
N5 N 0.3896(3) 0.8259(2) 0.87122(14) 0.0249(6) Uani 1 1 d . . . . .
N6 N 0.4015(3) 0.8492(2) 0.99352(14) 0.0282(6) Uani 1 1 d . . . . .
N3 N 0.7547(4) 0.5481(2) 0.42270(15) 0.0319(7) Uani 1 1 d . . . . .
N4 N 0.7463(4) 0.7111(2) 0.39906(14) 0.0292(6) Uani 1 1 d . . . . .
H4 H 0.753084 0.765236 0.375202 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6525(4) 0.7577(2) 0.58301(16) 0.0217(6) Uani 1 1 d . . . . .
C5 C 0.6529(4) 0.6510(3) 0.59804(16) 0.0228(6) Uani 1 1 d . . . . .
C10 C 0.6785(4) 0.7877(3) 0.51649(16) 0.0239(6) Uani 1 1 d . . . . .
C11 C 0.7160(4) 0.6075(3) 0.48060(16) 0.0250(7) Uani 1 1 d . . . . .
C9 C 0.6736(4) 0.8916(3) 0.50556(17) 0.0278(7) Uani 1 1 d . . . . .
H9 H 0.689857 0.914551 0.461335 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2011(4) 0.7721(3) 0.65791(17) 0.0258(7) Uani 1 1 d . . . . .
C33 C 0.2090(4) 0.6123(3) 0.75316(16) 0.0247(7) Uani 1 1 d . . . . .
C4 C 0.6833(4) 0.5746(3) 0.54694(16) 0.0242(7) Uani 1 1 d . . . . .
C20 C 0.6987(4) 0.7095(3) 0.88685(17) 0.0252(7) Uani 1 1 d . . . . .
C32 C 0.2905(4) 0.8324(3) 0.80775(16) 0.0262(7) Uani 1 1 d . . . . .
H32A H 0.316821 0.905645 0.795899 0.031 Uiso 1 1 calc R U . . .
H32B H 0.179530 0.816239 0.816620 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6207(4) 0.9240(3) 0.62420(17) 0.0274(7) Uani 1 1 d . . . . .
H7 H 0.600492 0.971800 0.661016 0.033 Uiso 1 1 calc R U . . .
C1 C 0.6088(4) 0.5290(3) 0.67606(17) 0.0260(7) Uani 1 1 d . . . . .
H1 H 0.582317 0.512163 0.720639 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8686(4) 0.9093(3) 0.85258(18) 0.0311(8) Uani 1 1 d . . . . .
C34 C 0.0525(4) 0.5656(3) 0.72896(18) 0.0283(7) Uani 1 1 d . . . . .
H34 H -0.004524 0.598491 0.697519 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7104(4) 0.7080(3) 0.46655(16) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.6450(4) 0.9594(3) 0.55953(18) 0.0304(7) Uani 1 1 d . . . . .
H8 H 0.641692 1.030010 0.553072 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6758(4) 0.4721(3) 0.56342(17) 0.0273(7) Uani 1 1 d . . . . .
H3 H 0.697306 0.419127 0.530442 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6367(4) 0.4491(3) 0.62813(18) 0.0285(7) Uani 1 1 d . . . . .
H2 H 0.628851 0.379577 0.640072 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7693(4) 0.6142(3) 0.37650(18) 0.0320(8) Uani 1 1 d . . . . .
H13 H 0.794119 0.595802 0.330667 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6522(4) 0.7072(3) 0.95395(18) 0.0301(7) Uani 1 1 d . . . . .
H21 H 0.617458 0.765462 0.975627 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3207(4) 0.8025(3) 0.93146(16) 0.0245(6) Uani 1 1 d . . . . .
C27 C 0.9681(4) 0.9171(3) 0.91433(19) 0.0319(8) Uani 1 1 d . . . . .
H27 H 0.938370 0.871247 0.948069 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4934(4) 0.7357(3) 0.21939(18) 0.0329(8) Uani 1 1 d . . . . .
C19 C 0.5505(4) 0.8875(3) 0.87764(17) 0.0262(7) Uani 1 1 d . . . . .
H19A H 0.591392 0.906954 0.927916 0.031 Uiso 1 1 calc R U . . .
H19B H 0.552186 0.953899 0.857072 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2903(4) 0.5613(3) 0.79905(17) 0.0292(7) Uani 1 1 d . . . . .
H38 H 0.397863 0.590838 0.814817 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6564(4) 0.6209(3) 0.9891(2) 0.0359(8) Uani 1 1 d . . . . .
H22 H 0.622918 0.619932 1.034381 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1741(4) 0.7318(3) 0.92694(18) 0.0299(7) Uani 1 1 d . . . . .
H17 H 0.121807 0.695948 0.882874 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7534(4) 0.6236(3) 0.85726(18) 0.0307(7) Uani 1 1 d . . . . .
H25 H 0.786992 0.624140 0.812000 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2157(4) 0.4684(3) 0.82164(18) 0.0308(7) Uani 1 1 d . . . . .
H37 H 0.271104 0.435762 0.853881 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7592(4) 0.5380(3) 0.8928(2) 0.0362(8) Uani 1 1 d . . . . .
H24 H 0.797686 0.480715 0.872229 0.043 Uiso 1 1 calc R U . . .
C42 C 0.0742(4) 0.8331(3) 0.53606(19) 0.0357(8) Uani 1 1 d . . . . .
H42 H 0.032792 0.854728 0.494415 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3336(5) 0.8297(3) 1.05157(18) 0.0325(8) Uani 1 1 d . . . . .
H14 H 0.390742 0.862221 1.095468 0.039 Uiso 1 1 calc R U . . .
C36 C 0.0605(4) 0.4233(3) 0.79721(19) 0.0351(8) Uani 1 1 d . . . . .
H36 H 0.009077 0.359280 0.812409 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7087(4) 0.5359(3) 0.9590(2) 0.0375(9) Uani 1 1 d . . . . .
H23 H 0.710178 0.476477 0.983138 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0197(4) 0.4715(3) 0.75065(19) 0.0328(8) Uani 1 1 d . . . . .
H35 H -0.125774 0.439519 0.733295 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1500(5) 0.8649(3) 0.6601(2) 0.0365(8) Uani 1 1 d . . . . .
H44 H 0.157243 0.908413 0.703594 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1844(5) 0.7079(3) 0.59380(19) 0.0370(8) Uani 1 1 d . . . . .
H40 H 0.216790 0.642912 0.591706 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1075(4) 0.7154(3) 0.9878(2) 0.0366(8) Uani 1 1 d . . . . .
H16 H 0.007050 0.669430 0.985804 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1874(5) 0.7660(3) 1.05197(19) 0.0368(8) Uani 1 1 d . . . . .
H15 H 0.142901 0.757089 1.094412 0.044 Uiso 1 1 calc R U . . .
C43 C 0.0879(5) 0.8952(3) 0.5988(2) 0.0417(9) Uani 1 1 d . . . . .
H43 H 0.054581 0.959817 0.600794 0.050 Uiso 1 1 calc R U . . .
C28 C 1.1099(4) 0.9913(3) 0.9270(2) 0.0416(9) Uani 1 1 d . . . . .
H28 H 1.176950 0.995291 0.969044 0.050 Uiso 1 1 calc R U . . .
C41 C 0.1212(5) 0.7378(3) 0.53329(19) 0.0389(9) Uani 1 1 d . . . . .
H41 H 0.109842 0.693428 0.489856 0.047 Uiso 1 1 calc R U . . .
C29 C 1.1542(5) 1.0589(4) 0.8791(2) 0.0494(11) Uani 1 1 d . . . . .
H29 H 1.250636 1.110331 0.888254 0.059 Uiso 1 1 calc R U . . .
C31 C 0.9153(5) 0.9767(4) 0.8039(2) 0.0519(13) Uani 1 1 d . . . . .
H31 H 0.850170 0.971962 0.761174 0.062 Uiso 1 1 calc R U . . .
C30 C 1.0579(6) 1.0516(4) 0.8177(2) 0.0637(16) Uani 1 1 d . . . . .
H30 H 1.088704 1.098020 0.784398 0.076 Uiso 1 1 calc R U . . .
O4 O 0.1535(6) 0.7635(5) 0.3606(3) 0.1005(16) Uani 1 1 d . . . . .
H4A H 0.251341 0.784670 0.364499 0.151 Uiso 1 1 calc R U . . .
C46 C 0.0840(8) 0.8226(6) 0.3154(4) 0.090(2) Uani 1 1 d . . . . .
H46A H 0.151921 0.841668 0.279267 0.134 Uiso 1 1 calc R U . . .
H46B H 0.069907 0.887252 0.342453 0.134 Uiso 1 1 calc R U . . .
H46C H -0.017956 0.780000 0.293210 0.134 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 2.2204(9) . ?
Cu1 P2 2.2470(9) . ?
Cu1 N2 2.057(3) . ?
Cu1 N1 2.060(3) . ?
P1 C20 1.825(3) . ?
P1 C26 1.824(4) . ?
P1 C19 1.866(4) . ?
S1 O3 1.438(3) . ?
S1 O2 1.436(3) . ?
S1 O1 1.450(3) . ?
S1 C45 1.822(4) . ?
P2 C39 1.828(3) . ?
P2 C33 1.819(3) . ?
P2 C32 1.860(3) . ?
F2 C45 1.330(4) . ?
F1 C45 1.340(4) . ?
F3 C45 1.336(4) . ?
N2 C6 1.363(4) . ?
N2 C7 1.333(4) . ?
N1 C5 1.360(4) . ?
N1 C1 1.330(4) . ?
N5 C32 1.461(4) . ?
N5 C18 1.396(4) . ?
N5 C19 1.457(4) . ?
N6 C18 1.345(4) . ?
N6 C14 1.343(4) . ?
N3 C11 1.402(4) . ?
N3 C13 1.304(5) . ?
N4 H4 0.8800 . ?
N4 C12 1.374(4) . ?
N4 C13 1.356(5) . ?
C6 C5 1.455(4) . ?
C6 C10 1.409(4) . ?
C5 C4 1.411(5) . ?
C10 C9 1.404(5) . ?
C10 C12 1.431(5) . ?
C11 C4 1.431(4) . ?
C11 C12 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.370(5) . ?
C39 C44 1.380(5) . ?
C39 C40 1.394(5) . ?
C33 C34 1.394(5) . ?
C33 C38 1.402(5) . ?
C4 C3 1.398(5) . ?
C20 C21 1.398(5) . ?
C20 C25 1.401(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.399(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.396(5) . ?
C26 C27 1.395(5) . ?
C26 C31 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.375(5) . ?
C2 H2 0.9500 . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C18 C17 1.404(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C37 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.363(6) . ?
C42 C41 1.391(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(5) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.391(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(6) . ?
C15 H15 0.9500 . ?
C43 H43 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.373(6) . ?
C41 H41 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.375(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.397(6) . ?
C30 H30 0.9500 . ?
O4 H4A 0.8400 . ?
O4 C46 1.411(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 102.53(3) . . ?
N2 Cu1 P1 126.00(8) . . ?
N2 Cu1 P2 108.47(8) . . ?
N2 Cu1 N1 81.14(10) . . ?
N1 Cu1 P1 124.67(8) . . ?
N1 Cu1 P2 113.15(8) . . ?
C20 P1 Cu1 114.40(11) . . ?
C20 P1 C19 104.44(15) . . ?
C26 P1 Cu1 121.82(11) . . ?
C26 P1 C20 104.60(16) . . ?
C26 P1 C19 101.09(16) . . ?
C19 P1 Cu1 108.48(11) . . ?
O3 S1 O1 113.21(16) . . ?
O3 S1 C45 103.31(16) . . ?
O2 S1 O3 116.20(17) . . ?
O2 S1 O1 115.56(16) . . ?
O2 S1 C45 103.26(16) . . ?
O1 S1 C45 102.83(18) . . ?
C39 P2 Cu1 115.91(11) . . ?
C39 P2 C32 103.95(16) . . ?
C33 P2 Cu1 116.34(12) . . ?
C33 P2 C39 107.32(15) . . ?
C33 P2 C32 101.97(15) . . ?
C32 P2 Cu1 109.77(11) . . ?
C6 N2 Cu1 112.8(2) . . ?
C7 N2 Cu1 128.8(2) . . ?
C7 N2 C6 118.1(3) . . ?
C5 N1 Cu1 112.5(2) . . ?
C1 N1 Cu1 129.2(2) . . ?
C1 N1 C5 118.2(3) . . ?
C18 N5 C32 119.3(3) . . ?
C18 N5 C19 119.7(3) . . ?
C19 N5 C32 115.5(3) . . ?
C14 N6 C18 117.5(3) . . ?
C13 N3 C11 102.8(3) . . ?
C12 N4 H4 126.8 . . ?
C13 N4 H4 126.8 . . ?
C13 N4 C12 106.4(3) . . ?
N2 C6 C5 116.3(3) . . ?
N2 C6 C10 122.4(3) . . ?
C10 C6 C5 121.3(3) . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 C4 121.9(3) . . ?
C4 C5 C6 121.0(3) . . ?
C6 C10 C12 115.7(3) . . ?
C9 C10 C6 118.0(3) . . ?
C9 C10 C12 126.3(3) . . ?
N3 C11 C4 127.9(3) . . ?
C12 C11 N3 111.0(3) . . ?
C12 C11 C4 121.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C44 C39 P2 122.8(3) . . ?
C44 C39 C40 118.8(3) . . ?
C40 C39 P2 117.8(3) . . ?
C34 C33 P2 124.8(3) . . ?
C34 C33 C38 118.5(3) . . ?
C38 C33 P2 116.7(2) . . ?
C5 C4 C11 117.1(3) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 C11 124.5(3) . . ?
C21 C20 P1 124.0(3) . . ?
C21 C20 C25 118.2(3) . . ?
C25 C20 P1 117.7(3) . . ?
P2 C32 H32A 109.3 . . ?
P2 C32 H32B 109.3 . . ?
N5 C32 P2 111.8(2) . . ?
N5 C32 H32A 109.3 . . ?
N5 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N2 C7 H7 118.6 . . ?
N2 C7 C8 122.8(3) . . ?
C8 C7 H7 118.6 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.4 . . ?
C27 C26 P1 122.8(3) . . ?
C31 C26 P1 118.7(3) . . ?
C31 C26 C27 118.5(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
N4 C12 C10 131.1(3) . . ?
N4 C12 C11 105.1(3) . . ?
C11 C12 C10 123.7(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
N3 C13 N4 114.7(3) . . ?
N3 C13 H13 122.7 . . ?
N4 C13 H13 122.7 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
N5 C18 C17 120.9(3) . . ?
N6 C18 N5 117.3(3) . . ?
N6 C18 C17 121.8(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
F2 C45 S1 112.5(2) . . ?
F2 C45 F1 106.9(3) . . ?
F2 C45 F3 107.8(3) . . ?
F1 C45 S1 110.9(2) . . ?
F3 C45 S1 111.1(3) . . ?
F3 C45 F1 107.5(3) . . ?
P1 C19 H19A 109.1 . . ?
P1 C19 H19B 109.1 . . ?
N5 C19 P1 112.3(2) . . ?
N5 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 H17 120.7 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C43 C42 H42 120.2 . . ?
C43 C42 C41 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
N6 C14 H14 117.7 . . ?
N6 C14 C15 124.6(3) . . ?
C15 C14 H14 117.7 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C16 117.3(3) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
C42 C43 C44 120.7(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C26 C31 H31 119.9 . . ?
C26 C31 C30 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C46 O4 H4A 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 C20 C21 -131.3(2) . . . . ?
Cu1 P1 C20 C25 44.5(3) . . . . ?
Cu1 P1 C26 C27 -154.0(3) . . . . ?
Cu1 P1 C26 C31 25.5(4) . . . . ?
Cu1 P1 C19 N5 52.2(2) . . . . ?
Cu1 P2 C39 C44 -105.2(3) . . . . ?
Cu1 P2 C39 C40 65.5(3) . . . . ?
Cu1 P2 C33 C34 -146.8(3) . . . . ?
Cu1 P2 C33 C38 35.6(3) . . . . ?
Cu1 P2 C32 N5 -48.7(2) . . . . ?
Cu1 N2 C6 C5 -4.8(3) . . . . ?
Cu1 N2 C6 C10 174.7(2) . . . . ?
Cu1 N2 C7 C8 -173.5(2) . . . . ?
Cu1 N1 C5 C6 -0.2(3) . . . . ?
Cu1 N1 C5 C4 -178.0(2) . . . . ?
Cu1 N1 C1 C2 177.1(2) . . . . ?
P1 C20 C21 C22 174.1(3) . . . . ?
P1 C20 C25 C24 -175.1(3) . . . . ?
P1 C26 C27 C28 180.0(3) . . . . ?
P1 C26 C31 C30 179.4(4) . . . . ?
P2 C39 C44 C43 168.5(3) . . . . ?
P2 C39 C40 C41 -169.6(3) . . . . ?
P2 C33 C34 C35 -177.0(3) . . . . ?
P2 C33 C38 C37 175.6(3) . . . . ?
O3 S1 C45 F2 177.2(3) . . . . ?
O3 S1 C45 F1 -63.2(3) . . . . ?
O3 S1 C45 F3 56.3(3) . . . . ?
N2 C6 C5 N1 3.4(4) . . . . ?
N2 C6 C5 C4 -178.8(3) . . . . ?
N2 C6 C10 C9 -0.6(5) . . . . ?
N2 C6 C10 C12 178.3(3) . . . . ?
N2 C7 C8 C9 0.3(5) . . . . ?
O2 S1 C45 F2 55.8(3) . . . . ?
O2 S1 C45 F1 175.4(3) . . . . ?
O2 S1 C45 F3 -65.2(3) . . . . ?
O1 S1 C45 F2 -64.8(3) . . . . ?
O1 S1 C45 F1 54.8(3) . . . . ?
O1 S1 C45 F3 174.2(2) . . . . ?
N1 C5 C4 C11 178.6(3) . . . . ?
N1 C5 C4 C3 0.3(5) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
N5 C18 C17 C16 -176.8(3) . . . . ?
N6 C18 C17 C16 4.2(6) . . . . ?
N6 C14 C15 C16 2.6(6) . . . . ?
N3 C11 C4 C5 177.7(3) . . . . ?
N3 C11 C4 C3 -4.1(5) . . . . ?
N3 C11 C12 N4 -0.1(4) . . . . ?
N3 C11 C12 C10 -178.0(3) . . . . ?
C6 N2 C7 C8 -0.6(5) . . . . ?
C6 C5 C4 C11 0.9(4) . . . . ?
C6 C5 C4 C3 -177.4(3) . . . . ?
C6 C10 C9 C8 0.4(5) . . . . ?
C6 C10 C12 N4 -177.2(3) . . . . ?
C6 C10 C12 C11 0.1(5) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
C5 C6 C10 C9 178.9(3) . . . . ?
C5 C6 C10 C12 -2.2(4) . . . . ?
C5 C4 C3 C2 1.0(5) . . . . ?
C10 C6 C5 N1 -176.1(3) . . . . ?
C10 C6 C5 C4 1.7(5) . . . . ?
C10 C9 C8 C7 -0.2(5) . . . . ?
C11 N3 C13 N4 1.0(4) . . . . ?
C11 C4 C3 C2 -177.2(3) . . . . ?
C9 C10 C12 N4 1.7(6) . . . . ?
C9 C10 C12 C11 179.0(3) . . . . ?
C39 P2 C33 C34 -15.1(3) . . . . ?
C39 P2 C33 C38 167.3(3) . . . . ?
C39 P2 C32 N5 -173.3(2) . . . . ?
C39 C44 C43 C42 1.0(6) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
C33 P2 C39 C44 122.8(3) . . . . ?
C33 P2 C39 C40 -66.4(3) . . . . ?
C33 P2 C32 N5 75.2(2) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C33 C38 C37 C36 2.0(6) . . . . ?
C4 C11 C12 N4 -179.5(3) . . . . ?
C4 C11 C12 C10 2.6(5) . . . . ?
C4 C3 C2 C1 -1.3(5) . . . . ?
C20 P1 C26 C27 -22.4(4) . . . . ?
C20 P1 C26 C31 157.1(4) . . . . ?
C20 P1 C19 N5 -70.2(2) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C20 C25 C24 C23 0.7(5) . . . . ?
C32 P2 C39 C44 15.3(3) . . . . ?
C32 P2 C39 C40 -174.0(3) . . . . ?
C32 P2 C33 C34 93.8(3) . . . . ?
C32 P2 C33 C38 -83.8(3) . . . . ?
C32 N5 C18 N6 -145.2(3) . . . . ?
C32 N5 C18 C17 35.8(5) . . . . ?
C32 N5 C19 P1 -86.1(3) . . . . ?
C7 N2 C6 C5 -178.8(3) . . . . ?
C7 N2 C6 C10 0.7(5) . . . . ?
C1 N1 C5 C6 176.5(3) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
C26 P1 C20 C21 92.9(3) . . . . ?
C26 P1 C20 C25 -91.3(3) . . . . ?
C26 P1 C19 N5 -178.6(2) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C26 C31 C30 C29 0.6(9) . . . . ?
C34 C33 C38 C37 -2.1(5) . . . . ?
C12 N4 C13 N3 -1.1(4) . . . . ?
C12 C10 C9 C8 -178.4(3) . . . . ?
C12 C11 C4 C5 -3.0(5) . . . . ?
C12 C11 C4 C3 175.3(3) . . . . ?
C13 N3 C11 C4 178.9(3) . . . . ?
C13 N3 C11 C12 -0.5(4) . . . . ?
C13 N4 C12 C10 178.3(3) . . . . ?
C13 N4 C12 C11 0.7(4) . . . . ?
C21 C20 C25 C24 0.9(5) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C18 N5 C32 P2 -122.7(3) . . . . ?
C18 N5 C19 P1 120.1(3) . . . . ?
C18 N6 C14 C15 -0.4(6) . . . . ?
C18 C17 C16 C15 -1.8(6) . . . . ?
C27 C26 C31 C30 -1.1(7) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C19 P1 C20 C21 -12.9(3) . . . . ?
C19 P1 C20 C25 162.9(2) . . . . ?
C19 P1 C26 C27 85.9(3) . . . . ?
C19 P1 C26 C31 -94.6(4) . . . . ?
C19 N5 C32 P2 83.4(3) . . . . ?
C19 N5 C18 N6 7.6(5) . . . . ?
C19 N5 C18 C17 -171.4(3) . . . . ?
C38 C33 C34 C35 0.5(5) . . . . ?
C38 C37 C36 C35 -0.4(6) . . . . ?
C17 C16 C15 C14 -1.4(6) . . . . ?
C25 C20 C21 C22 -1.7(5) . . . . ?
C25 C24 C23 C22 -1.5(5) . . . . ?
C37 C36 C35 C34 -1.2(6) . . . . ?
C14 N6 C18 N5 177.9(3) . . . . ?
C14 N6 C18 C17 -3.1(5) . . . . ?
C44 C39 C40 C41 1.5(6) . . . . ?
C40 C39 C44 C43 -2.1(6) . . . . ?
C43 C42 C41 C40 -1.4(6) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C31 C26 C27 C28 0.5(6) . . . . ?

_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
;
####################################################################### 
# 
# 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_zn-445
_database_code_depnum_ccdc_archive 'CCDC 2033567'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 Cu N6 P2, B F4'
_chemical_formula_sum            'C44 H36 B Cu F4 N6 P2'
_chemical_formula_weight         861.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 Cu1 F3 S1 O3 N6 P2'
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   8.9379(2)
_cell_length_b                   12.2840(2)
_cell_length_c                   19.3667(4)
_cell_angle_alpha                94.161(2)
_cell_angle_beta                 94.741(2)
_cell_angle_gamma                108.746(2)
_cell_volume                     1995.55(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5840
_cell_measurement_theta_min      4.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22029
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.240
_diffrn_reflns_theta_min         3.821
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00  90.00  222
  2  ω    -18.00  89.00   0.50    0.50    --    0.00  19.00   0.00  214
  3  ω    -18.00  89.00   0.50    0.50    --    0.00  19.00  90.00  214
  4  ω    -89.00  22.00   0.50    0.50    --    0.00 -57.00   0.00  222
  5  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00   0.00  212
  6  ω     78.00 104.00   0.50    1.00    --   94.60 -82.00   0.00   52
  7  ω     82.00 108.00   0.50    1.00    --   94.60 -82.00-150.00   52
  8  ω      7.00  33.00   0.50    1.00    --   94.60 -82.00   0.00   52
  9  ω     10.00 118.00   0.50    1.00    --   94.60 -61.00 -60.00  216
 10  ω      9.00 104.00   0.50    1.00    --   94.60 -15.00 150.00  190
 11  ω     21.00 126.00   0.50    1.00    --   94.60 -82.00 -60.00  210
 12  ω     38.00  88.00   0.50    1.00    --   94.60 -30.00   0.00  100
 13  ω     25.00 117.00   0.50    1.00    --   94.60 -61.00 150.00  184
 14  ω     59.00  85.00   0.50    1.00    --   94.60 -82.00-120.00   52
 15  ω     63.00 112.00   0.50    1.00    --   94.60 -82.00  60.00   98
 16  ω     81.00 158.00   0.50    1.00    --   94.60  30.00 150.00  154
 17  ω     38.00 111.00   0.50    1.00    --   94.60 -61.00  30.00  146
 18  ω     14.00  40.00   0.50    1.00    --   94.60 -82.00  60.00   52
 19  ω     83.00 183.00   0.50    1.00    --   94.60  30.00 120.00  200
 20  ω     38.00 126.00   0.50    1.00    --   94.60 -82.00 150.00  176
 21  ω     77.00 184.00   0.50    1.00    --   94.60  15.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0761937000
_diffrn_orient_matrix_UB_12      -0.0240188000
_diffrn_orient_matrix_UB_13      -0.0654152000
_diffrn_orient_matrix_UB_21      -0.0821700000
_diffrn_orient_matrix_UB_22      0.0724225000
_diffrn_orient_matrix_UB_23      -0.0405427000
_diffrn_orient_matrix_UB_31      0.1448996000
_diffrn_orient_matrix_UB_32      0.1091488000
_diffrn_orient_matrix_UB_33      0.0227919000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6279
_reflns_number_total             7820
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.091
_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)+(0.1490P)²+0.6810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C10(H10), C38(H38), C9(H9), C1(H1), C34(H34), C8(H8), C44(H44),
 C18(H18), C3(H3A), C37(H37), C2(H2), C35(H35), C42(H42), C21(H21), C27(H27),
 C25(H25), C15(H15), C13(H13), C43(H43), C28(H28), C40(H40), C16(H16), C17(H17),
  C31(H31), C23(H23), C24(H24), C22(H22), C36(H36), C41(H41), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58581(6) 0.75070(4) 0.72315(2) 0.02026(19) Uani 1 1 d . . . . .
P2 P 0.70907(11) 0.81625(7) 0.82943(4) 0.0195(2) Uani 1 1 d . . . . .
P1 P 0.33125(11) 0.72879(7) 0.73703(4) 0.0201(2) Uani 1 1 d . . . . .
F1 F 0.4458(4) 0.8987(2) 0.22762(12) 0.0509(8) Uani 1 1 d . . . . .
F3 F 0.3663(4) 0.8054(2) 0.32191(15) 0.0531(8) Uani 1 1 d . . . . .
F2 F 0.4785(4) 0.7247(2) 0.24188(14) 0.0610(9) Uani 1 1 d . . . . .
F4 F 0.6254(4) 0.8851(2) 0.31178(16) 0.0581(9) Uani 1 1 d . . . . .
N5 N 0.4261(4) 0.8283(2) 0.87289(14) 0.0226(7) Uani 1 1 d . . . . .
N2 N 0.6278(4) 0.6245(2) 0.66037(14) 0.0208(7) Uani 1 1 d . . . . .
N1 N 0.6354(4) 0.8380(2) 0.63675(14) 0.0221(7) Uani 1 1 d . . . . .
N6 N 0.4500(4) 0.8488(3) 0.99465(14) 0.0250(7) Uani 1 1 d . . . . .
N4 N 0.7422(4) 0.5682(3) 0.41718(15) 0.0311(8) Uani 1 1 d . . . . .
N3 N 0.7231(4) 0.7395(3) 0.39449(15) 0.0299(8) Uani 1 1 d . . . . .
H3 H 0.7240 0.7970 0.3714 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6563(4) 0.7707(3) 0.58204(16) 0.0189(7) Uani 1 1 d . . . . .
C20 C 0.2103(5) 0.5882(3) 0.75957(16) 0.0222(8) Uani 1 1 d . . . . .
C4 C 0.6721(4) 0.8086(3) 0.51517(17) 0.0217(8) Uani 1 1 d . . . . .
C6 C 0.6570(4) 0.6562(3) 0.59555(16) 0.0182(7) Uani 1 1 d . . . . .
C39 C 0.9045(5) 0.9270(3) 0.84318(17) 0.0226(8) Uani 1 1 d . . . . .
C33 C 0.7221(4) 0.7037(3) 0.88367(16) 0.0204(7) Uani 1 1 d . . . . .
C10 C 0.6261(5) 0.5186(3) 0.67300(17) 0.0238(8) Uani 1 1 d . . . . .
H10 H 0.6044 0.4955 0.7168 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7097(5) 0.6237(3) 0.47630(17) 0.0235(8) Uani 1 1 d . . . . .
C7 C 0.6867(4) 0.5824(3) 0.54315(17) 0.0219(8) Uani 1 1 d . . . . .
C38 C 0.6747(5) 0.6970(3) 0.95064(17) 0.0238(8) Uani 1 1 d . . . . .
H38 H 0.6435 0.7558 0.9714 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3551(5) 0.8051(3) 0.93453(17) 0.0234(8) Uani 1 1 d . . . . .
C26 C 0.2137(4) 0.7626(3) 0.66484(17) 0.0230(8) Uani 1 1 d . . . . .
C32 C 0.5935(4) 0.8938(3) 0.87574(16) 0.0213(7) Uani 1 1 d . . . . .
H32A H 0.6384 0.9133 0.9241 0.026 Uiso 1 1 calc R . . . .
H32B H 0.6045 0.9656 0.8555 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3266(5) 0.8343(3) 0.81009(16) 0.0225(8) Uani 1 1 d . . . . .
H19A H 0.3638 0.9118 0.7960 0.027 Uiso 1 1 calc R . . . .
H19B H 0.2179 0.8186 0.8206 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6553(5) 0.4408(3) 0.62402(18) 0.0263(8) Uani 1 1 d . . . . .
H9 H 0.6538 0.3683 0.6355 0.032 Uiso 1 1 calc R . . . .
C1 C 0.6327(5) 0.9442(3) 0.62697(18) 0.0256(8) Uani 1 1 d . . . . .
H1 H 0.6182 0.9902 0.6644 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6976(5) 0.7297(3) 0.46308(17) 0.0252(8) Uani 1 1 d . . . . .
C34 C 0.7716(5) 0.6154(3) 0.85454(18) 0.0273(8) Uani 1 1 d . . . . .
H34 H 0.8055 0.6193 0.8104 0.033 Uiso 1 1 calc R . . . .
C8 C 0.6863(5) 0.4726(3) 0.55890(18) 0.0260(8) Uani 1 1 d . . . . .
H8 H 0.7066 0.4222 0.5257 0.031 Uiso 1 1 calc R . . . .
C44 C 1.0090(5) 0.9440(3) 0.90383(19) 0.0300(9) Uani 1 1 d . . . . .
H44 H 0.9807 0.8966 0.9392 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3832(5) 0.8317(3) 1.05415(18) 0.0282(9) Uani 1 1 d . . . . .
H18 H 0.4490 0.8603 1.0957 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6694(5) 0.9199(3) 0.50614(18) 0.0281(9) Uani 1 1 d . . . . .
H3A H 0.6798 0.9476 0.4627 0.034 Uiso 1 1 calc R . . . .
C37 C 0.6739(5) 0.6026(3) 0.98632(18) 0.0277(8) Uani 1 1 d . . . . .
H37 H 0.6418 0.5986 1.0308 0.033 Uiso 1 1 calc R . . . .
C2 C 0.6510(5) 0.9882(3) 0.56266(19) 0.0309(9) Uani 1 1 d . . . . .
H2 H 0.6507 1.0629 0.5578 0.037 Uiso 1 1 calc R . . . .
C35 C 0.7707(5) 0.5222(3) 0.8909(2) 0.0341(10) Uani 1 1 d . . . . .
H35 H 0.8042 0.4640 0.8710 0.041 Uiso 1 1 calc R . . . .
C42 C 1.1977(5) 1.1032(3) 0.8590(2) 0.0353(10) Uani 1 1 d . . . . .
H42 H 1.2951 1.1624 0.8648 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2852(5) 0.5290(3) 0.80133(18) 0.0304(9) Uani 1 1 d . . . . .
H21 H 0.3922 0.5628 0.8179 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1493(5) 0.8502(3) 0.6700(2) 0.0311(9) Uani 1 1 d . . . . .
H27 H 0.1551 0.8907 0.7131 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0501(5) 0.5360(3) 0.73511(19) 0.0283(8) Uani 1 1 d . . . . .
H25 H -0.0018 0.5745 0.7074 0.034 Uiso 1 1 calc R . . . .
C15 C 0.1951(5) 0.7392(3) 0.93401(19) 0.0285(9) Uani 1 1 d . . . . .
H15 H 0.1332 0.7049 0.8922 0.034 Uiso 1 1 calc R . . . .
C13 C 0.7465(5) 0.6402(3) 0.37036(18) 0.0319(9) Uani 1 1 d . . . . .
H13 H 0.7641 0.6249 0.3246 0.038 Uiso 1 1 calc R . . . .
C43 C 1.1550(5) 1.0316(3) 0.9112(2) 0.0349(10) Uani 1 1 d . . . . .
H43 H 1.2247 1.0423 0.9514 0.042 Uiso 1 1 calc R . . . .
C28 C 0.0755(5) 0.8787(3) 0.6113(2) 0.0350(10) Uani 1 1 d . . . . .
H28 H 0.0318 0.9378 0.6153 0.042 Uiso 1 1 calc R . . . .
C40 C 0.9504(5) 0.9993(3) 0.79069(19) 0.0309(9) Uani 1 1 d . . . . .
H40 H 0.8823 0.9884 0.7499 0.037 Uiso 1 1 calc R . . . .
C16 C 0.1306(6) 0.7258(4) 0.9960(2) 0.0346(9) Uani 1 1 d . . . . .
H16 H 0.0237 0.6837 0.9964 0.042 Uiso 1 1 calc R . . . .
C17 C 0.2255(5) 0.7754(3) 1.0583(2) 0.0337(9) Uani 1 1 d . . . . .
H17 H 0.1837 0.7705 1.1009 0.040 Uiso 1 1 calc R . . . .
C31 C 0.2030(5) 0.7004(4) 0.59970(19) 0.0363(10) Uani 1 1 d . . . . .
H31 H 0.2453 0.6406 0.5954 0.044 Uiso 1 1 calc R . . . .
C23 C 0.0428(6) 0.3686(3) 0.79339(19) 0.0341(10) Uani 1 1 d . . . . .
H23 H -0.0132 0.2952 0.8044 0.041 Uiso 1 1 calc R . . . .
C24 C -0.0322(5) 0.4263(4) 0.7522(2) 0.0351(10) Uani 1 1 d . . . . .
H24 H -0.1391 0.3917 0.7355 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2011(6) 0.4197(3) 0.81841(18) 0.0345(10) Uani 1 1 d . . . . .
H22 H 0.2516 0.3809 0.8467 0.041 Uiso 1 1 calc R . . . .
C36 C 0.7200(5) 0.5151(3) 0.9567(2) 0.0342(10) Uani 1 1 d . . . . .
H36 H 0.7173 0.4516 0.9806 0.041 Uiso 1 1 calc R . . . .
C41 C 1.0967(6) 1.0872(3) 0.7987(2) 0.0375(10) Uani 1 1 d . . . . .
H41 H 1.1261 1.1350 0.7636 0.045 Uiso 1 1 calc R . . . .
C29 C 0.0673(5) 0.8196(3) 0.5473(2) 0.0333(10) Uani 1 1 d . . . . .
H29 H 0.0208 0.8402 0.5078 0.040 Uiso 1 1 calc R . . . .
C30 C 0.1276(6) 0.7302(4) 0.5416(2) 0.0398(11) Uani 1 1 d . . . . .
H30 H 0.1182 0.6889 0.4984 0.048 Uiso 1 1 calc R . . . .
B1 B 0.4770(7) 0.8266(4) 0.2745(2) 0.0327(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2165(9) . ?
Cu1 P1 2.2449(11) . ?
Cu1 N2 2.049(3) . ?
Cu1 N1 2.055(3) . ?
P2 C39 1.821(4) . ?
P2 C33 1.823(3) . ?
P2 C32 1.855(4) . ?
P1 C20 1.825(4) . ?
P1 C26 1.831(3) . ?
P1 C19 1.860(4) . ?
F1 B1 1.385(4) . ?
F3 B1 1.381(6) . ?
F2 B1 1.366(5) . ?
F4 B1 1.397(5) . ?
N5 C14 1.403(5) . ?
N5 C32 1.448(5) . ?
N5 C19 1.466(4) . ?
N2 C6 1.362(4) . ?
N2 C10 1.336(4) . ?
N1 C5 1.358(4) . ?
N1 C1 1.339(4) . ?
N6 C14 1.348(4) . ?
N6 C18 1.340(5) . ?
N4 C11 1.389(5) . ?
N4 C13 1.306(5) . ?
N3 H3 0.8600 . ?
N3 C12 1.374(4) . ?
N3 C13 1.359(5) . ?
C5 C4 1.411(4) . ?
C5 C6 1.452(4) . ?
C20 C21 1.393(5) . ?
C20 C25 1.392(5) . ?
C4 C12 1.430(5) . ?
C4 C3 1.399(5) . ?
C6 C7 1.409(5) . ?
C39 C44 1.398(5) . ?
C39 C40 1.398(5) . ?
C33 C38 1.397(5) . ?
C33 C34 1.397(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.397(5) . ?
C11 C7 1.431(4) . ?
C11 C12 1.381(5) . ?
C7 C8 1.403(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.391(5) . ?
C14 C15 1.398(6) . ?
C26 C27 1.375(5) . ?
C26 C31 1.406(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.371(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(5) . ?
C8 H8 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.388(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.368(6) . ?
C3 H3A 0.9300 . ?
C3 C2 1.384(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.375(6) . ?
C2 H2 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.387(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(6) . ?
C42 C41 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.391(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(6) . ?
C13 H13 0.9300 . ?
C43 H43 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.374(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(6) . ?
C17 H17 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.395(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(6) . ?
C23 C22 1.379(6) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C41 H41 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.371(6) . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 102.76(4) . . ?
N2 Cu1 P2 123.94(8) . . ?
N2 Cu1 P1 117.10(9) . . ?
N2 Cu1 N1 81.36(11) . . ?
N1 Cu1 P2 124.38(8) . . ?
N1 Cu1 P1 106.40(9) . . ?
C39 P2 Cu1 121.25(11) . . ?
C39 P2 C33 105.80(16) . . ?
C39 P2 C32 99.64(16) . . ?
C33 P2 Cu1 114.36(10) . . ?
C33 P2 C32 105.30(16) . . ?
C32 P2 Cu1 108.50(11) . . ?
C20 P1 Cu1 116.61(13) . . ?
C20 P1 C26 105.73(16) . . ?
C20 P1 C19 105.09(16) . . ?
C26 P1 Cu1 116.60(13) . . ?
C26 P1 C19 102.66(16) . . ?
C19 P1 Cu1 108.70(13) . . ?
C14 N5 C32 120.3(3) . . ?
C14 N5 C19 118.6(3) . . ?
C32 N5 C19 115.6(3) . . ?
C6 N2 Cu1 112.4(2) . . ?
C10 N2 Cu1 130.2(2) . . ?
C10 N2 C6 117.4(3) . . ?
C5 N1 Cu1 112.5(2) . . ?
C1 N1 Cu1 128.3(3) . . ?
C1 N1 C5 118.8(3) . . ?
C18 N6 C14 117.4(3) . . ?
C13 N4 C11 103.6(3) . . ?
C12 N3 H3 126.9 . . ?
C13 N3 H3 126.9 . . ?
C13 N3 C12 106.2(3) . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 121.6(3) . . ?
C21 C20 P1 117.6(3) . . ?
C25 C20 P1 123.5(3) . . ?
C25 C20 C21 118.9(3) . . ?
C5 C4 C12 115.8(3) . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 C12 125.9(3) . . ?
N2 C6 C5 117.0(3) . . ?
N2 C6 C7 122.4(3) . . ?
C7 C6 C5 120.6(3) . . ?
C44 C39 P2 123.2(3) . . ?
C44 C39 C40 118.8(3) . . ?
C40 C39 P2 118.0(3) . . ?
C38 C33 P2 123.4(3) . . ?
C34 C33 P2 117.8(3) . . ?
C34 C33 C38 118.6(3) . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C9 123.6(3) . . ?
C9 C10 H10 118.2 . . ?
N4 C11 C7 128.0(3) . . ?
C12 C11 N4 110.8(3) . . ?
C12 C11 C7 121.3(3) . . ?
C6 C7 C11 117.2(3) . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 C11 124.4(3) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
N6 C14 N5 116.4(3) . . ?
N6 C14 C15 121.5(3) . . ?
C15 C14 N5 122.1(3) . . ?
C27 C26 P1 123.8(3) . . ?
C27 C26 C31 119.6(3) . . ?
C31 C26 P1 116.4(3) . . ?
P2 C32 H32A 108.8 . . ?
P2 C32 H32B 108.8 . . ?
N5 C32 P2 113.8(2) . . ?
N5 C32 H32A 108.8 . . ?
N5 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
P1 C19 H19A 109.3 . . ?
P1 C19 H19B 109.3 . . ?
N5 C19 P1 111.8(2) . . ?
N5 C19 H19A 109.3 . . ?
N5 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
N3 C12 C4 131.3(3) . . ?
N3 C12 C11 105.3(3) . . ?
C11 C12 C4 123.3(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
N6 C18 H18 117.5 . . ?
N6 C18 C17 124.9(3) . . ?
C17 C18 H18 117.5 . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.5 . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.9(4) . . ?
C36 C37 H37 119.6 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
N4 C13 N3 114.1(3) . . ?
N4 C13 H13 123.0 . . ?
N3 C13 H13 123.0 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.5(4) . . ?
C42 C43 H43 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 116.9(4) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.7(4) . . ?
C30 C31 H31 120.6 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C42 C41 C40 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
F1 B1 F4 107.6(3) . . ?
F3 B1 F1 110.2(4) . . ?
F3 B1 F4 107.3(3) . . ?
F2 B1 F1 112.0(3) . . ?
F2 B1 F3 110.0(4) . . ?
F2 B1 F4 109.6(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 3.068
_oxdiff_exptl_absorpt_empirical_full_min 0.208
####################################################################### 
# 
# 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_zn-231
_database_code_depnum_ccdc_archive 'CCDC 2033568'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2017-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 Cu N6 P2, Cl O4'
_chemical_formula_sum            'C44 H36 Cl Cu N6 O4 P2'
_chemical_formula_weight         873.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H36 N6 P2 Cu1 Cl1 O4'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   8.93039(20)
_cell_length_b                   12.4524(3)
_cell_length_c                   19.4029(4)
_cell_angle_alpha                94.5666(17)
_cell_angle_beta                 94.7571(17)
_cell_angle_gamma                108.2944(19)
_cell_volume                     2028.82(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14474
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.5760
_cell_measurement_theta_min      4.1830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21913
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.146
_diffrn_reflns_theta_min         3.762
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.50    0.50    --    0.00  57.00  30.00  222
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-180.00  212
  3  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 150.00  212
  4  ω    -89.00  31.00   0.50    0.50    --    0.00 -82.00-180.00  240
  5  ω    -31.00  73.00   0.50    0.50    --    0.00  82.00 -60.00  208
  6  ω     82.00 168.00   0.50    2.00    --   94.60  30.00-120.00  172
  7  ω     19.00 114.00   0.50    2.00    --   94.60 -61.00-120.00  190
  8  ω      9.00  88.00   0.50    2.00    --   94.60 -61.00  30.00  158
  9  ω     25.00 104.00   0.50    2.00    --   94.60 -61.00 120.00  158
 10  ω      6.00 112.00   0.50    2.00    --   94.60 -15.00-120.00  212
 11  ω     86.00 112.00   0.50    2.00    --   94.60 -82.00 -60.00   52
 12  ω     62.00 103.00   0.50    2.00    --   94.60 -82.00 -30.00   82
 13  ω     20.00 116.00   0.50    2.00    --   94.60 -82.00 120.00  192
 14  ω     83.00 126.00   0.50    2.00    --   94.60 -82.00-180.00   86
 15  ω      6.00  32.00   0.50    2.00    --   94.60 -82.00-180.00   52
 16  ω     15.00 126.00   0.50    2.00    --   94.60 -82.00  30.00  222
 17  ω     81.00 177.00   0.50    2.00    --   94.60  30.00-150.00  192
 18  ω     80.00 106.00   0.50    2.00    --   94.60  30.00 120.00   52
 19  ω     37.00 125.00   0.50    2.00    --   94.60 -82.00-120.00  176
 20  ω     88.00 184.00   0.50    2.00    --   94.60  15.00 150.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1237929000
_diffrn_orient_matrix_UB_12      0.0556955000
_diffrn_orient_matrix_UB_13      0.0633920000
_diffrn_orient_matrix_UB_21      -0.0821909000
_diffrn_orient_matrix_UB_22      -0.0977004000
_diffrn_orient_matrix_UB_23      0.0418376000
_diffrn_orient_matrix_UB_31      0.1066140000
_diffrn_orient_matrix_UB_32      -0.0674209000
_diffrn_orient_matrix_UB_33      -0.0256705000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6752
_reflns_number_total             7864
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.054
_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)+(0.1790P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C44(H44), C1(H1), C15(H15), C43(H43), C2(H2), C31(H31), C28(H28),
 C29(H29), C23(H23), C8(H8), C10(H10), C24(H24), C21(H21), C40(H40), C27(H27),
 C41(H41), C14(H14), C17(H17), C3(H3), C42(H42), C16(H16), C25(H25), C35(H35),
 C9(H9), C30(H30), C22(H22), C36(H36), C38(H38), C37(H37), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.58521(6) 0.75045(4) 0.72298(2) 0.02955(19) Uani 1 1 d . . . . .
Cl1 Cl 0.47790(12) 0.82710(6) 0.27367(4) 0.0429(3) Uani 1 1 d . . . . .
P1 P 0.70740(10) 0.81547(6) 0.82952(3) 0.0282(2) Uani 1 1 d . . . . .
P2 P 0.33037(10) 0.72895(6) 0.73687(3) 0.0295(2) Uani 1 1 d . . . . .
N2 N 0.6334(3) 0.8344(2) 0.63647(12) 0.0319(6) Uani 1 1 d . . . . .
N1 N 0.6274(3) 0.6241(2) 0.66038(12) 0.0300(5) Uani 1 1 d . . . . .
N6 N 0.4483(4) 0.8482(2) 0.99417(13) 0.0359(6) Uani 1 1 d . . . . .
O4 O 0.3725(6) 0.8077(3) 0.3259(2) 0.0839(12) Uani 1 1 d . . . . .
N5 N 0.4229(3) 0.8260(2) 0.87306(12) 0.0315(5) Uani 1 1 d . . . . .
O3 O 0.4452(5) 0.9025(3) 0.22775(15) 0.0749(11) Uani 1 1 d . . . . .
N3 N 0.7452(4) 0.5654(3) 0.41837(14) 0.0449(7) Uani 1 1 d . . . . .
N4 N 0.7270(4) 0.7341(3) 0.39539(14) 0.0439(7) Uani 1 1 d . . . . .
O2 O 0.4733(6) 0.7226(3) 0.23828(18) 0.0903(14) Uani 1 1 d . . . . .
O1 O 0.6335(5) 0.8832(3) 0.3104(2) 0.0947(14) Uani 1 1 d . . . . .
C6 C 0.6555(4) 0.7673(2) 0.58187(13) 0.0280(6) Uani 1 1 d . . . . .
C5 C 0.6571(4) 0.6546(2) 0.59540(13) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.6730(4) 0.8041(3) 0.51501(14) 0.0316(6) Uani 1 1 d . . . . .
C34 C 1.0068(5) 0.9403(3) 0.90398(17) 0.0417(8) Uani 1 1 d . . . . .
H34 H 0.9806 0.8919 0.9384 0.050 Uiso 1 1 calc R . . . .
C39 C 0.7212(4) 0.7047(3) 0.88346(14) 0.0303(6) Uani 1 1 d . . . . .
C18 C 0.3549(4) 0.8046(3) 0.93492(14) 0.0316(6) Uani 1 1 d . . . . .
C44 C 0.6748(4) 0.6987(3) 0.95036(16) 0.0363(7) Uani 1 1 d . . . . .
H44 H 0.6437 0.7569 0.9712 0.044 Uiso 1 1 calc R . . . .
C20 C 0.2148(4) 0.7631(3) 0.66508(16) 0.0360(7) Uani 1 1 d . . . . .
C26 C 0.2110(4) 0.5906(3) 0.75881(15) 0.0345(7) Uani 1 1 d . . . . .
C4 C 0.6882(4) 0.5821(3) 0.54376(14) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.6245(4) 0.5205(3) 0.67289(15) 0.0344(7) Uani 1 1 d . . . . .
H1 H 0.6007 0.4978 0.7163 0.041 Uiso 1 1 calc R . . . .
C33 C 0.9011(4) 0.9249(3) 0.84432(15) 0.0333(7) Uani 1 1 d . . . . .
C15 C 0.2278(5) 0.7726(4) 1.05834(19) 0.0506(10) Uani 1 1 d . . . . .
H15 H 0.1869 0.7660 1.1009 0.061 Uiso 1 1 calc R . . . .
C43 C 0.6748(5) 0.6063(3) 0.98582(18) 0.0432(8) Uani 1 1 d . . . . .
H43 H 0.6443 0.6029 1.0305 0.052 Uiso 1 1 calc R . . . .
C2 C 0.6553(5) 0.4434(3) 0.62425(17) 0.0397(8) Uani 1 1 d . . . . .
H2 H 0.6547 0.3723 0.6359 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0524(5) 0.5393(3) 0.73451(19) 0.0445(8) Uani 1 1 d . . . . .
H31 H 0.0006 0.5770 0.7064 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2038(6) 0.4255(3) 0.81785(18) 0.0525(10) Uani 1 1 d . . . . .
H28 H 0.2550 0.3876 0.8460 0.063 Uiso 1 1 calc R . . . .
C29 C 0.0459(6) 0.3751(3) 0.79336(19) 0.0512(10) Uani 1 1 d . . . . .
H29 H -0.0095 0.3032 0.8047 0.061 Uiso 1 1 calc R . . . .
C23 C 0.0716(5) 0.8227(3) 0.54761(19) 0.0484(9) Uani 1 1 d . . . . .
H23 H 0.0284 0.8452 0.5082 0.058 Uiso 1 1 calc R . . . .
C11 C 0.7122(4) 0.6224(3) 0.47688(15) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.6689(5) 0.9130(3) 0.50576(16) 0.0397(8) Uani 1 1 d . . . . .
H8 H 0.6795 0.9396 0.4624 0.048 Uiso 1 1 calc R . . . .
C10 C 0.6325(5) 0.9379(3) 0.62638(16) 0.0409(8) Uani 1 1 d . . . . .
H10 H 0.6205 0.9846 0.6639 0.049 Uiso 1 1 calc R . . . .
C24 C 0.0756(5) 0.8782(3) 0.6120(2) 0.0521(10) Uani 1 1 d . . . . .
H24 H 0.0299 0.9356 0.6165 0.063 Uiso 1 1 calc R . . . .
C21 C 0.2047(5) 0.7043(4) 0.59952(17) 0.0522(10) Uani 1 1 d . . . . .
H21 H 0.2472 0.6452 0.5949 0.063 Uiso 1 1 calc R . . . .
C12 C 0.7006(4) 0.7255(3) 0.46388(14) 0.0336(7) Uani 1 1 d . . . . .
C32 C 0.5908(4) 0.8914(2) 0.87614(14) 0.0322(7) Uani 1 1 d . . . . .
H32A H 0.6357 0.9106 0.9245 0.039 Uiso 1 1 calc R . . . .
H32B H 0.6006 0.9620 0.8563 0.039 Uiso 1 1 calc R . . . .
C40 C 0.7690(5) 0.6169(3) 0.85367(16) 0.0400(8) Uani 1 1 d . . . . .
H40 H 0.8020 0.6203 0.8094 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2879(5) 0.5333(3) 0.80073(16) 0.0429(8) Uani 1 1 d . . . . .
H27 H 0.3947 0.5668 0.8172 0.052 Uiso 1 1 calc R . . . .
C41 C 0.7677(6) 0.5243(3) 0.8895(2) 0.0518(10) Uani 1 1 d . . . . .
H41 H 0.7992 0.4659 0.8693 0.062 Uiso 1 1 calc R . . . .
C14 C 0.3825(5) 0.8307(3) 1.05448(16) 0.0423(8) Uani 1 1 d . . . . .
H14 H 0.4478 0.8606 1.0960 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1956(5) 0.7365(3) 0.93398(18) 0.0416(8) Uani 1 1 d . . . . .
H17 H 0.1346 0.7014 0.8922 0.050 Uiso 1 1 calc R . . . .
C3 C 0.6863(5) 0.4733(3) 0.55961(16) 0.0389(8) Uani 1 1 d . . . . .
H3 H 0.7059 0.4227 0.5265 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3239(4) 0.8314(3) 0.81045(14) 0.0336(7) Uani 1 1 d . . . . .
H19A H 0.3598 0.9079 0.7969 0.040 Uiso 1 1 calc R . . . .
H19B H 0.2151 0.8154 0.8207 0.040 Uiso 1 1 calc R . . . .
C42 C 0.7197(6) 0.5197(3) 0.9552(2) 0.0515(10) Uani 1 1 d . . . . .
H42 H 0.7177 0.4574 0.9790 0.062 Uiso 1 1 calc R . . . .
C16 C 0.1318(5) 0.7230(4) 0.9962(2) 0.0499(9) Uani 1 1 d . . . . .
H16 H 0.0256 0.6811 0.9968 0.060 Uiso 1 1 calc R . . . .
C25 C 0.1480(5) 0.8489(3) 0.67102(18) 0.0446(8) Uani 1 1 d . . . . .
H25 H 0.1512 0.8874 0.7145 0.054 Uiso 1 1 calc R . . . .
C35 C 1.1513(5) 1.0277(3) 0.9123(2) 0.0517(9) Uani 1 1 d . . . . .
H35 H 1.2222 1.0368 0.9519 0.062 Uiso 1 1 calc R . . . .
C9 C 0.6489(5) 0.9809(3) 0.56168(17) 0.0446(9) Uani 1 1 d . . . . .
H9 H 0.6464 1.0540 0.5566 0.053 Uiso 1 1 calc R . . . .
C30 C -0.0302(5) 0.4324(4) 0.7516(2) 0.0519(9) Uani 1 1 d . . . . .
H30 H -0.1370 0.3989 0.7351 0.062 Uiso 1 1 calc R . . . .
C22 C 0.1316(6) 0.7336(5) 0.54123(19) 0.0638(13) Uani 1 1 d . . . . .
H22 H 0.1232 0.6930 0.4979 0.077 Uiso 1 1 calc R . . . .
C36 C 1.1902(5) 1.1011(3) 0.8618(2) 0.0542(10) Uani 1 1 d . . . . .
H36 H 1.2865 1.1600 0.8678 0.065 Uiso 1 1 calc R . . . .
C38 C 0.9436(5) 0.9989(3) 0.79336(19) 0.0469(8) Uani 1 1 d . . . . .
H38 H 0.8755 0.9890 0.7527 0.056 Uiso 1 1 calc R . . . .
C37 C 1.0875(6) 1.0870(4) 0.8032(2) 0.0569(10) Uani 1 1 d . . . . .
H37 H 1.1139 1.1369 0.7696 0.068 Uiso 1 1 calc R . . . .
C13 C 0.7505(5) 0.6361(3) 0.37165(17) 0.0476(9) Uani 1 1 d . . . . .
H13 H 0.7687 0.6204 0.3260 0.057 Uiso 1 1 calc R . . . .
H4 H 0.718(4) 0.788(3) 0.374(2) 0.031(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2191(8) . ?
Cu1 P2 2.2482(9) . ?
Cu1 N2 2.052(2) . ?
Cu1 N1 2.058(2) . ?
Cl1 O4 1.424(4) . ?
Cl1 O3 1.422(3) . ?
Cl1 O2 1.410(3) . ?
Cl1 O1 1.440(4) . ?
P1 C39 1.825(3) . ?
P1 C33 1.818(4) . ?
P1 C32 1.853(3) . ?
P2 C20 1.822(3) . ?
P2 C26 1.824(3) . ?
P2 C19 1.855(3) . ?
N2 C6 1.362(4) . ?
N2 C10 1.322(4) . ?
N1 C5 1.369(3) . ?
N1 C1 1.325(4) . ?
N6 C18 1.330(4) . ?
N6 C14 1.355(4) . ?
N5 C18 1.396(4) . ?
N5 C32 1.458(4) . ?
N5 C19 1.461(3) . ?
N3 C11 1.392(4) . ?
N3 C13 1.306(5) . ?
N4 C12 1.375(4) . ?
N4 C13 1.354(5) . ?
N4 H4 0.84(4) . ?
C6 C5 1.453(4) . ?
C6 C7 1.414(4) . ?
C5 C4 1.398(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.428(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.392(4) . ?
C34 C35 1.390(6) . ?
C39 C44 1.396(4) . ?
C39 C40 1.394(4) . ?
C18 C17 1.407(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(4) . ?
C20 C21 1.398(5) . ?
C20 C25 1.379(4) . ?
C26 C31 1.382(5) . ?
C26 C27 1.396(4) . ?
C4 C11 1.436(4) . ?
C4 C3 1.408(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(4) . ?
C33 C38 1.399(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.355(6) . ?
C15 C16 1.395(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.374(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(6) . ?
C28 C27 1.399(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(6) . ?
C23 C22 1.376(6) . ?
C11 C12 1.362(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.404(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.391(5) . ?
C27 H27 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.377(5) . ?
C3 H3 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C42 H42 0.9300 . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.383(6) . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.363(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.390(6) . ?
C37 H37 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 102.51(3) . . ?
N2 Cu1 P1 124.93(8) . . ?
N2 Cu1 P2 106.54(8) . . ?
N2 Cu1 N1 81.39(9) . . ?
N1 Cu1 P1 123.90(7) . . ?
N1 Cu1 P2 116.79(8) . . ?
O4 Cl1 O1 105.5(3) . . ?
O3 Cl1 O4 111.4(2) . . ?
O3 Cl1 O1 107.5(2) . . ?
O2 Cl1 O4 110.1(2) . . ?
O2 Cl1 O3 112.5(2) . . ?
O2 Cl1 O1 109.7(3) . . ?
C39 P1 Cu1 114.29(10) . . ?
C39 P1 C32 104.94(13) . . ?
C33 P1 Cu1 121.57(10) . . ?
C33 P1 C39 105.84(14) . . ?
C33 P1 C32 99.32(14) . . ?
C32 P1 Cu1 108.76(10) . . ?
C20 P2 Cu1 116.05(12) . . ?
C20 P2 C26 106.32(16) . . ?
C20 P2 C19 102.94(14) . . ?
C26 P2 Cu1 116.55(11) . . ?
C26 P2 C19 104.61(14) . . ?
C19 P2 Cu1 108.95(12) . . ?
C6 N2 Cu1 112.76(18) . . ?
C10 N2 Cu1 128.7(2) . . ?
C10 N2 C6 118.3(2) . . ?
C5 N1 Cu1 112.20(17) . . ?
C1 N1 Cu1 130.2(2) . . ?
C1 N1 C5 117.5(2) . . ?
C18 N6 C14 117.7(3) . . ?
C18 N5 C32 119.3(2) . . ?
C18 N5 C19 119.6(3) . . ?
C32 N5 C19 115.4(2) . . ?
C13 N3 C11 102.8(3) . . ?
C12 N4 H4 123(3) . . ?
C13 N4 C12 106.2(3) . . ?
C13 N4 H4 131(3) . . ?
N2 C6 C5 116.5(2) . . ?
N2 C6 C7 122.1(2) . . ?
C7 C6 C5 121.4(3) . . ?
N1 C5 C6 116.9(2) . . ?
N1 C5 C4 122.5(2) . . ?
C4 C5 C6 120.7(3) . . ?
C6 C7 C12 115.4(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 126.4(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C44 C39 P1 123.5(2) . . ?
C40 C39 P1 117.6(2) . . ?
C40 C39 C44 118.7(3) . . ?
N6 C18 N5 117.2(3) . . ?
N6 C18 C17 121.9(3) . . ?
N5 C18 C17 120.9(3) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C21 C20 P2 117.4(2) . . ?
C25 C20 P2 123.6(3) . . ?
C25 C20 C21 118.8(3) . . ?
C31 C26 P2 123.6(2) . . ?
C31 C26 C27 119.3(3) . . ?
C27 C26 P2 117.1(3) . . ?
C5 C4 C11 117.2(3) . . ?
C5 C4 C3 118.1(3) . . ?
C3 C4 C11 124.6(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C34 C33 P1 123.6(3) . . ?
C34 C33 C38 118.7(3) . . ?
C38 C33 P1 117.8(3) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.7(3) . . ?
C16 C15 H15 121.1 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
N3 C11 C4 127.1(3) . . ?
C12 C11 N3 111.6(3) . . ?
C12 C11 C4 121.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(3) . . ?
C9 C10 H10 118.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
N4 C12 C7 130.9(3) . . ?
C11 C12 N4 105.1(3) . . ?
C11 C12 C7 123.9(3) . . ?
P1 C32 H32A 108.8 . . ?
P1 C32 H32B 108.8 . . ?
N5 C32 P1 113.72(19) . . ?
N5 C32 H32A 108.8 . . ?
N5 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
N6 C14 C15 124.3(3) . . ?
N6 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
P2 C19 H19A 109.1 . . ?
P2 C19 H19B 109.1 . . ?
N5 C19 P2 112.29(19) . . ?
N5 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C20 C25 C24 120.3(3) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N3 C13 N4 114.2(3) . . ?
N3 C13 H13 122.9 . . ?
N4 C13 H13 122.9 . . ?


_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 7.142
_oxdiff_exptl_absorpt_empirical_full_min 0.152
####################################################################### 
# 
# 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_20171229-8
_database_code_depnum_ccdc_archive 'CCDC 2033565'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Cu N6 P2, Cl O4'
_chemical_formula_sum            'C45 H36 Cl Cu N6 O4 P2'
_chemical_formula_weight         885.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H30 N2 P2 Cu1 Cl1 O4'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   8.73042(9)
_cell_length_b                   12.10099(11)
_cell_length_c                   20.22005(13)
_cell_angle_alpha                93.6136(6)
_cell_angle_beta                 95.5540(7)
_cell_angle_gamma                106.3598(8)
_cell_volume                     2030.93(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17789
_cell_measurement_temperature    98.00(10)
_cell_measurement_theta_max      73.6470
_cell_measurement_theta_min      3.8240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23122
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.862
_diffrn_reflns_theta_min         3.824
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      98.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  89.00   0.50    0.50    --    0.00  19.00  60.00  214
  2  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 -60.00  212
  3  ω    -89.00  10.00   0.50    0.50    --    0.00 -37.00-150.00  198
  4  ω     25.00  89.00   0.50    0.50    --    0.00  77.00 120.00  128
  5  ω    -29.00  15.00   0.50    0.50    --    0.00  77.00 120.00   88
  6  ω     57.00  88.00   0.50    0.50    --    0.00  82.00 150.00   62
  7  ω    -40.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  114
  8  ω      6.00 111.00   0.50    1.00    --   94.60 -30.00 -30.00  210
  9  ω    135.00 178.00   0.50    1.00    --   94.60  82.00-120.00   86
 10  ω      6.00 114.00   0.50    1.00    --   94.60 -45.00 120.00  216
 11  ω     48.00 113.00   0.50    1.00    --   94.60 -15.00 -60.00  130
 12  ω      7.00  45.00   0.50    1.00    --   94.60 -15.00 -60.00   76
 13  ω     52.00 123.00   0.50    1.00    --   94.60 -82.00  90.00  142
 14  ω     87.00 184.00   0.50    1.00    --   94.60  15.00 -60.00  194
 15  ω     31.00 126.00   0.50    1.00    --   94.60 -82.00 -60.00  190
 16  ω     75.00 100.00   0.50    1.00    --   94.60  82.00-120.00   50
 17  ω     81.00 114.00   0.50    1.00    --   94.60 -82.00   0.00   66
 18  ω     87.00 126.00   0.50    1.00    --   94.60 -82.00 150.00   78
 19  ω    117.00 184.00   0.50    1.00    --   94.60  30.00-120.00  134
 20  ω     52.00 112.00   0.50    1.00    --   94.60 -61.00 150.00  120
 21  ω     65.00 113.00   0.50    1.00    --   94.60  77.00 120.00   96
 22  ω    135.00 161.00   0.50    1.00    --   94.60  77.00 120.00   52
 23  ω     93.00 119.00   0.50    1.00    --   94.60 -82.00-150.00   52
 24  ω      5.00  47.00   0.50    1.00    --   94.60 -82.00-150.00   84
 25  ω     43.00  80.00   0.50    1.00    --   94.60 -82.00 150.00   74
 26  ω      5.00 101.00   0.50    1.00    --   94.60 -61.00 -60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1097966000
_diffrn_orient_matrix_UB_12      0.0283955000
_diffrn_orient_matrix_UB_13      -0.0556151000
_diffrn_orient_matrix_UB_21      0.1477899000
_diffrn_orient_matrix_UB_22      0.0441786000
_diffrn_orient_matrix_UB_23      0.0530738000
_diffrn_orient_matrix_UB_31      0.0203669000
_diffrn_orient_matrix_UB_32      -0.1224945000
_diffrn_orient_matrix_UB_33      -0.0016602000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7361
_reflns_number_total             7959
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.090
_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)+(0.1040P)²+1.3810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C28(H28), C1(H1), C8(H8), C35(H35), C19(H19), C39(H39), C32(H32),
 C16(H16), C10(H10), C37(H37), C42(H42), C41(H41), C2(H2), C30(H30), C44(H44),
 C43(H43), C3(H3), C18(H18), C29(H29), C38(H38), C17(H17), C13(H13), C36(H36),
 C26(H26), C31(H31), C22(H22), C14(H14), C9(H9), C24(H24), C25(H25), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40472(4) 0.74796(3) 0.27155(2) 0.01697(13) Uani 1 1 d . . . . .
Cl1 Cl 0.43508(7) 0.30250(5) 0.24999(3) 0.02393(16) Uani 1 1 d . . . . .
P1 P 0.66642(6) 0.76884(5) 0.26286(3) 0.01647(16) Uani 1 1 d . . . . .
P2 P 0.28918(6) 0.68613(5) 0.16798(3) 0.01618(15) Uani 1 1 d . . . . .
N2 N 0.3657(2) 0.87162(18) 0.33787(10) 0.0177(4) Uani 1 1 d . . . . .
O2 O 0.5759(3) 0.40007(19) 0.26358(13) 0.0413(5) Uani 1 1 d . . . . .
N1 N 0.3588(2) 0.65172(19) 0.35143(10) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.3553(3) 0.28520(19) 0.30948(11) 0.0360(5) Uani 1 1 d . . . . .
N6 N 0.5680(2) 0.65166(19) 0.01769(11) 0.0202(4) Uani 1 1 d . . . . .
N5 N 0.5825(2) 0.67039(18) 0.13345(10) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.2766(3) 0.6931(2) 0.58309(12) 0.0280(5) Uani 1 1 d . . . . .
O3 O 0.3268(3) 0.3250(3) 0.19857(12) 0.0514(7) Uani 1 1 d . . . . .
N4 N 0.2546(3) 0.9180(2) 0.56625(11) 0.0270(5) Uani 1 1 d . . . . .
O4 O 0.4788(3) 0.2002(2) 0.23143(15) 0.0504(6) Uani 1 1 d . . . . .
C6 C 0.3397(3) 0.7142(2) 0.40633(12) 0.0170(5) Uani 1 1 d . . . . .
C34 C 0.0919(3) 0.5786(2) 0.15072(13) 0.0189(5) Uani 1 1 d . . . . .
C40 C 0.2853(3) 0.7999(2) 0.11356(13) 0.0183(5) Uani 1 1 d . . . . .
C45 C 0.3158(3) 0.7942(2) 0.04708(13) 0.0214(5) Uani 1 1 d . . . . .
H45 H 0.3324 0.7275 0.0276 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3390(3) 0.8326(2) 0.39890(12) 0.0170(5) Uani 1 1 d . . . . .
C28 C 0.7035(3) 0.9772(2) 0.20816(13) 0.0217(5) Uani 1 1 d . . . . .
H28 H 0.5926 0.9500 0.1970 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6551(3) 0.6989(2) 0.07578(12) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.3706(3) 0.9814(2) 0.33104(13) 0.0213(5) Uani 1 1 d . . . . .
H1 H 0.3920 1.0100 0.2902 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3307(3) 0.5556(2) 0.47327(14) 0.0247(5) Uani 1 1 d . . . . .
H8 H 0.3215 0.5232 0.5137 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2975(3) 0.7404(2) 0.52437(12) 0.0210(5) Uani 1 1 d . . . . .
C35 C 0.0400(3) 0.5068(2) 0.20040(14) 0.0247(5) Uani 1 1 d . . . . .
H35 H 0.1037 0.5166 0.2412 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6387(3) 0.6718(2) -0.03841(13) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.5784 0.6391 -0.0790 0.027 Uiso 1 1 calc R . . . .
C39 C -0.0054(3) 0.5640(2) 0.09001(13) 0.0213(5) Uani 1 1 d . . . . .
H39 H 0.0283 0.6111 0.0564 0.026 Uiso 1 1 calc R . . . .
C32 C 0.9516(3) 0.9507(2) 0.25819(14) 0.0239(5) Uani 1 1 d . . . . .
H32 H 1.0075 0.9062 0.2804 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3140(3) 0.9018(2) 0.45276(12) 0.0194(5) Uani 1 1 d . . . . .
C11 C 0.2884(3) 0.8525(2) 0.51608(12) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.8116(3) 0.7743(2) 0.07931(13) 0.0218(5) Uani 1 1 d . . . . .
H16 H 0.8668 0.8115 0.1200 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3645(3) 0.5438(2) 0.35722(14) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.3783 0.5007 0.3197 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6824(3) 0.6646(2) 0.19499(12) 0.0190(5) Uani 1 1 d . . . . .
H20A H 0.7937 0.6810 0.1865 0.023 Uiso 1 1 calc R . . . .
H20B H 0.6490 0.5869 0.2088 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3241(3) 0.6691(2) 0.46844(13) 0.0196(5) Uani 1 1 d . . . . .
C37 C -0.2029(3) 0.4074(2) 0.12896(15) 0.0280(6) Uani 1 1 d . . . . .
H37 H -0.3013 0.3503 0.1217 0.034 Uiso 1 1 calc R . . . .
C42 C 0.2653(3) 0.9946(2) 0.10408(15) 0.0282(6) Uani 1 1 d . . . . .
H42 H 0.2475 1.0612 0.1231 0.034 Uiso 1 1 calc R . . . .
C41 C 0.2593(3) 0.9007(2) 0.14127(13) 0.0231(5) Uani 1 1 d . . . . .
H41 H 0.2375 0.9052 0.1853 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3453(3) 1.0558(2) 0.38181(14) 0.0248(5) Uani 1 1 d . . . . .
H2 H 0.3481 1.1314 0.3745 0.030 Uiso 1 1 calc R . . . .
C33 C 0.4142(3) 0.6043(2) 0.12885(12) 0.0184(5) Uani 1 1 d . . . . .
H33A H 0.4057 0.5339 0.1505 0.022 Uiso 1 1 calc R . . . .
H33B H 0.3723 0.5824 0.0822 0.022 Uiso 1 1 calc R . . . .
C21 C 0.7813(3) 0.7364(2) 0.33554(13) 0.0204(5) Uani 1 1 d . . . . .
C27 C 0.7843(3) 0.9086(2) 0.24199(12) 0.0184(5) Uani 1 1 d . . . . .
C30 C 0.9529(3) 1.1265(2) 0.20766(14) 0.0264(6) Uani 1 1 d . . . . .
H30 H 1.0090 1.1989 0.1965 0.032 Uiso 1 1 calc R . . . .
C44 C 0.3215(3) 0.8880(2) 0.00988(14) 0.0246(5) Uani 1 1 d . . . . .
H44 H 0.3412 0.8833 -0.0344 0.030 Uiso 1 1 calc R . . . .
C43 C 0.2980(3) 0.9878(2) 0.03835(15) 0.0275(6) Uani 1 1 d . . . . .
H43 H 0.3042 1.0506 0.0134 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3161(3) 1.0149(2) 0.44292(14) 0.0243(5) Uani 1 1 d . . . . .
H3 H 0.2979 1.0627 0.4773 0.029 Uiso 1 1 calc R . . . .
C18 C 0.7958(3) 0.7384(2) -0.03926(14) 0.0255(6) Uani 1 1 d . . . . .
H18 H 0.8422 0.7468 -0.0788 0.031 Uiso 1 1 calc R . . . .
C29 C 0.7866(3) 1.0851(2) 0.19104(14) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.7316 1.1298 0.1685 0.031 Uiso 1 1 calc R . . . .
C38 C -0.1533(3) 0.4786(2) 0.07965(14) 0.0261(6) Uani 1 1 d . . . . .
H38 H -0.2188 0.4697 0.0394 0.031 Uiso 1 1 calc R . . . .
C17 C 0.8814(3) 0.7920(2) 0.02120(14) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.9859 0.8398 0.0225 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2336(4) 0.8702(3) 0.62341(14) 0.0320(6) Uani 1 1 d . . . . .
H13 H 0.2095 0.9120 0.6591 0.038 Uiso 1 1 calc R . . . .
C36 C -0.1061(3) 0.4208(3) 0.18939(15) 0.0286(6) Uani 1 1 d . . . . .
H36 H -0.1391 0.3722 0.2224 0.034 Uiso 1 1 calc R . . . .
C26 C 0.7989(4) 0.8061(3) 0.39509(15) 0.0325(6) Uani 1 1 d . . . . .
H26 H 0.7629 0.8715 0.3956 0.039 Uiso 1 1 calc R . . . .
C31 C 1.0338(3) 1.0593(2) 0.24088(14) 0.0266(6) Uani 1 1 d . . . . .
H31 H 1.1447 1.0870 0.2518 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8362(3) 0.6393(3) 0.33595(15) 0.0290(6) Uani 1 1 d . . . . .
H22 H 0.8268 0.5928 0.2965 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2467(4) 0.7596(3) 0.63165(14) 0.0313(6) Uani 1 1 d . . . . .
H14 H 0.2338 0.7313 0.6731 0.038 Uiso 1 1 calc R . . . .
C9 C 0.3507(3) 0.4928(2) 0.41747(15) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.3551 0.4172 0.4197 0.035 Uiso 1 1 calc R . . . .
C24 C 0.9202(3) 0.6800(3) 0.45407(15) 0.0324(7) Uani 1 1 d . . . . .
H24 H 0.9638 0.6603 0.4939 0.039 Uiso 1 1 calc R . . . .
C25 C 0.8702(4) 0.7780(3) 0.45341(15) 0.0383(7) Uani 1 1 d . . . . .
H25 H 0.8844 0.8261 0.4926 0.046 Uiso 1 1 calc R . . . .
C23 C 0.9056(3) 0.6110(3) 0.39537(17) 0.0353(7) Uani 1 1 d . . . . .
H23 H 0.9419 0.5457 0.3954 0.042 Uiso 1 1 calc R . . . .


_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 2.2523(6) . ?
Cu1 P2 2.2206(7) . ?
Cu1 N2 2.068(2) . ?
Cu1 N1 2.055(2) . ?
Cl1 O2 1.434(2) . ?
Cl1 O1 1.445(2) . ?
Cl1 O3 1.428(2) . ?
Cl1 O4 1.433(2) . ?
P1 C20 1.848(3) . ?
P1 C21 1.824(2) . ?
P1 C27 1.814(3) . ?
P2 C34 1.829(2) . ?
P2 C40 1.822(2) . ?
P2 C33 1.864(2) . ?
N2 C5 1.367(3) . ?
N2 C1 1.334(3) . ?
N1 C6 1.354(3) . ?
N1 C10 1.332(3) . ?
N6 C15 1.335(3) . ?
N6 C19 1.346(3) . ?
N5 C15 1.397(3) . ?
N5 C20 1.466(3) . ?
N5 C33 1.452(3) . ?
N3 C12 1.357(3) . ?
N3 C14 1.322(4) . ?
N4 C11 1.354(4) . ?
N4 C13 1.330(4) . ?
C6 C5 1.451(3) . ?
C6 C7 1.404(3) . ?
C34 C35 1.395(3) . ?
C34 C39 1.395(3) . ?
C40 C45 1.397(4) . ?
C40 C41 1.395(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.392(4) . ?
C5 C4 1.403(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.401(3) . ?
C28 C29 1.387(4) . ?
C15 C16 1.406(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.399(4) . ?
C8 C9 1.373(4) . ?
C12 C11 1.400(4) . ?
C12 C7 1.456(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C27 1.403(3) . ?
C32 C31 1.393(4) . ?
C4 C11 1.456(3) . ?
C4 C3 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.400(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(4) . ?
C37 C36 1.390(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.393(4) . ?
C42 C43 1.388(4) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C21 C26 1.396(4) . ?
C21 C22 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.395(4) . ?
C30 C31 1.383(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.381(4) . ?
C43 H43 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.387(4) . ?
C29 H29 0.9300 . ?
C38 H38 0.9300 . ?
C17 H17 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.394(4) . ?
C36 H36 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.386(4) . ?
C31 H31 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.399(4) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.375(5) . ?
C24 C23 1.382(5) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 102.72(3) . . ?
N2 Cu1 P1 113.84(6) . . ?
N2 Cu1 P2 129.29(6) . . ?
N1 Cu1 P1 103.98(6) . . ?
N1 Cu1 P2 123.55(6) . . ?
N1 Cu1 N2 80.95(8) . . ?
O2 Cl1 O1 109.14(14) . . ?
O3 Cl1 O2 109.53(15) . . ?
O3 Cl1 O1 108.25(15) . . ?
O3 Cl1 O4 111.10(18) . . ?
O4 Cl1 O2 110.20(15) . . ?
O4 Cl1 O1 108.58(15) . . ?
C20 P1 Cu1 109.04(8) . . ?
C21 P1 Cu1 115.68(8) . . ?
C21 P1 C20 103.95(12) . . ?
C27 P1 Cu1 116.55(8) . . ?
C27 P1 C20 104.82(11) . . ?
C27 P1 C21 105.57(11) . . ?
C34 P2 Cu1 121.76(8) . . ?
C34 P2 C33 99.76(11) . . ?
C40 P2 Cu1 114.97(9) . . ?
C40 P2 C34 106.35(11) . . ?
C40 P2 C33 104.47(11) . . ?
C33 P2 Cu1 107.16(8) . . ?
C5 N2 Cu1 112.35(16) . . ?
C1 N2 Cu1 130.43(17) . . ?
C1 N2 C5 117.1(2) . . ?
C6 N1 Cu1 112.91(16) . . ?
C10 N1 Cu1 128.28(18) . . ?
C10 N1 C6 118.3(2) . . ?
C15 N6 C19 117.8(2) . . ?
C15 N5 C20 119.41(18) . . ?
C15 N5 C33 120.5(2) . . ?
C33 N5 C20 115.79(19) . . ?
C14 N3 C12 115.6(2) . . ?
C13 N4 C11 116.1(2) . . ?
N1 C6 C5 117.0(2) . . ?
N1 C6 C7 122.5(2) . . ?
C7 C6 C5 120.5(2) . . ?
C35 C34 P2 117.76(19) . . ?
C39 C34 P2 122.93(19) . . ?
C39 C34 C35 119.3(2) . . ?
C45 C40 P2 123.6(2) . . ?
C41 C40 P2 117.7(2) . . ?
C41 C40 C45 118.6(2) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
N2 C5 C6 116.5(2) . . ?
N2 C5 C4 122.9(2) . . ?
C4 C5 C6 120.5(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.9(2) . . ?
N6 C15 N5 116.7(2) . . ?
N6 C15 C16 122.2(2) . . ?
N5 C15 C16 121.2(2) . . ?
N2 C1 H1 118.2 . . ?
N2 C1 C2 123.6(2) . . ?
C2 C1 H1 118.2 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 119.1(2) . . ?
N3 C12 C11 122.0(3) . . ?
N3 C12 C7 117.8(2) . . ?
C11 C12 C7 120.2(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
N6 C19 H19 118.1 . . ?
N6 C19 C18 123.8(2) . . ?
C18 C19 H19 118.1 . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C27 119.8(2) . . ?
C5 C4 C11 118.8(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C11 123.2(2) . . ?
N4 C11 C12 121.3(2) . . ?
N4 C11 C4 118.0(2) . . ?
C12 C11 C4 120.7(2) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 H16 120.8 . . ?
N1 C10 H10 118.7 . . ?
N1 C10 C9 122.7(3) . . ?
C9 C10 H10 118.7 . . ?
P1 C20 H20A 109.3 . . ?
P1 C20 H20B 109.3 . . ?
N5 C20 P1 111.48(16) . . ?
N5 C20 H20A 109.3 . . ?
N5 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C6 C7 C12 119.0(2) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C12 122.8(2) . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.1(2) . . ?
C36 C37 H37 119.9 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
P2 C33 H33A 109.0 . . ?
P2 C33 H33B 109.0 . . ?
N5 C33 P2 112.85(17) . . ?
N5 C33 H33A 109.0 . . ?
N5 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C26 C21 P1 117.7(2) . . ?
C22 C21 P1 123.0(2) . . ?
C22 C21 C26 118.9(2) . . ?
C28 C27 P1 118.08(18) . . ?
C28 C27 C32 118.9(2) . . ?
C32 C27 P1 123.04(19) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.7(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C19 C18 H18 121.3 . . ?
C19 C18 C17 117.4(2) . . ?
C17 C18 H18 121.3 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C13 H13 118.9 . . ?
N4 C13 C14 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C35 C36 C37 119.9(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 120.9(2) . . ?
C30 C31 H31 119.5 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
N3 C14 C13 122.9(3) . . ?
N3 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?


_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 4.658
_oxdiff_exptl_absorpt_empirical_full_min 0.321
####################################################################### 
# 
# 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_20180703-9
_database_code_depnum_ccdc_archive 'CCDC 2033566'
loop_
_audit_author_name
_audit_author_address
'Ning Zhu'
;Capital Normal University
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2017-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 Cu N6 P2, C F3 O3 S'
_chemical_formula_sum            'C46 H36 Cu F3 N6 O3 P2 S'
_chemical_formula_weight         935.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N5 P2 Cu1 F3 S3 O3'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.06366(10)
_cell_length_b                   9.17342(6)
_cell_length_c                   24.46359(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.2980(5)
_cell_angle_gamma                90
_cell_volume                     4252.35(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18316
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6420
_cell_measurement_theta_min      4.8520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.923
_diffrn_reflns_theta_min         3.635
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  63.00   0.50    0.50    --    0.00  37.00-180.00  160
  2  ω     19.00  58.00   0.50    0.50    --    0.00  19.00 150.00   78
  3  ω      3.00  79.00   0.50    0.50    --    0.00  57.00  30.00  152
  4  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  5  ω     87.00 130.00   0.50    1.00    --   94.60  45.00   0.00   86
  6  ω     75.00 182.00   0.50    1.00    --   94.60  45.00  30.00  214
  7  ω     78.00 114.00   0.50    1.00    --   94.60 -45.00-180.00   72
  8  ω     75.00 178.00   0.50    1.00    --   94.60  45.00  60.00  206
  9  ω     72.00 154.00   0.50    1.00    --   94.60  61.00 -30.00  164
 10  ω      5.00 100.00   0.50    1.00    --   94.60 -61.00-180.00  190
 11  ω     99.00 144.00   0.50    1.00    --   94.60  30.00 -60.00   90
 12  ω     13.00  62.00   0.50    1.00    --   94.60 -45.00-180.00   98
 13  ω     52.00  78.00   0.50    1.00    --   94.60 -45.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0507197000
_diffrn_orient_matrix_UB_12      -0.0673232000
_diffrn_orient_matrix_UB_13      -0.0465991000
_diffrn_orient_matrix_UB_21      0.0559721000
_diffrn_orient_matrix_UB_22      -0.1153384000
_diffrn_orient_matrix_UB_23      -0.0097141000
_diffrn_orient_matrix_UB_31      -0.0299606000
_diffrn_orient_matrix_UB_32      -0.1018708000
_diffrn_orient_matrix_UB_33      0.0418471000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7900
_reflns_number_total             8361
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+2.7630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C37(H37), C3(H3), C9(H9), C23(H23), C16(H16), C8(H8), C42(H42),
 C41(H41), C17(H17), C24(H24), C39(H39), C22(H22), C13(H13), C14(H14), C2(H2),
 C43(H43), C45(H45), C10(H10), C29(H29), C32(H32), C44(H44), C35(H35), C26(H26),
  C31(H31), C30(H30), C18(H18), C1(H1), C25(H25), C19(H19), C36(H36), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26686(2) 0.23459(3) 0.62089(2) 0.01764(7) Uani 1 1 d . . . . .
S1 S 0.27351(2) 1.04778(5) 0.40915(2) 0.02484(10) Uani 1 1 d . . . . .
P2 P 0.25265(2) -0.00688(4) 0.62830(2) 0.01743(9) Uani 1 1 d . . . . .
P1 P 0.15905(2) 0.30937(4) 0.58949(2) 0.01763(9) Uani 1 1 d . . . . .
F3 F 0.37877(6) 0.92690(14) 0.47091(5) 0.0410(3) Uani 1 1 d . . . . .
O2 O 0.32001(7) 1.16756(14) 0.40045(5) 0.0327(3) Uani 1 1 d . . . . .
F1 F 0.30146(8) 0.77440(13) 0.43511(6) 0.0524(4) Uani 1 1 d . . . . .
F2 F 0.37451(6) 0.87250(13) 0.38499(5) 0.0401(3) Uani 1 1 d . . . . .
O1 O 0.23749(6) 1.05996(17) 0.45808(5) 0.0349(3) Uani 1 1 d . . . . .
O3 O 0.23104(7) 0.99662(18) 0.36075(6) 0.0423(4) Uani 1 1 d . . . . .
N6 N -0.00890(7) 0.01540(16) 0.57858(6) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.32912(7) 0.33727(15) 0.68451(5) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.56742(9) 0.52133(18) 0.72567(7) 0.0351(4) Uani 1 1 d . . . . .
N3 N 0.59135(7) 0.46074(17) 0.61609(7) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.51667(9) 0.46034(19) 0.68937(7) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.44782(9) 0.43205(19) 0.70746(7) 0.0249(4) Uani 1 1 d . . . . .
C38 C 0.36931(9) -0.3306(2) 0.56446(7) 0.0266(4) Uani 1 1 d . . . . .
H38 H 0.3616 -0.4134 0.5427 0.032 Uiso 1 1 calc R . . . .
C37 C 0.43745(9) -0.2887(2) 0.58281(7) 0.0260(4) Uani 1 1 d . . . . .
H37 H 0.4754 -0.3432 0.5733 0.031 Uiso 1 1 calc R . . . .
C3 C 0.48556(9) 0.3179(2) 0.54421(7) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.5291 0.3330 0.5313 0.032 Uiso 1 1 calc R . . . .
C9 C 0.36532(11) 0.4333(2) 0.77446(7) 0.0368(5) Uani 1 1 d . . . . .
H9 H 0.3538 0.4531 0.8097 0.044 Uiso 1 1 calc R . . . .
C23 C 0.00634(10) 0.3458(2) 0.69578(8) 0.0313(4) Uani 1 1 d . . . . .
H23 H -0.0380 0.3076 0.6996 0.038 Uiso 1 1 calc R . . . .
C16 C 0.05551(9) -0.17622(19) 0.62844(7) 0.0242(3) Uani 1 1 d . . . . .
H16 H 0.0987 -0.2157 0.6426 0.029 Uiso 1 1 calc R . . . .
C8 C 0.43122(11) 0.4659(2) 0.76051(7) 0.0348(4) Uani 1 1 d . . . . .
H8 H 0.4645 0.5099 0.7859 0.042 Uiso 1 1 calc R . . . .
C42 C 0.24121(10) -0.2425(2) 0.77044(7) 0.0288(4) Uani 1 1 d . . . . .
H42 H 0.2597 -0.3282 0.7864 0.035 Uiso 1 1 calc R . . . .
C41 C 0.25776(9) -0.20185(19) 0.71865(7) 0.0242(3) Uani 1 1 d . . . . .
H41 H 0.2868 -0.2608 0.6999 0.029 Uiso 1 1 calc R . . . .
C17 C -0.00703(10) -0.2422(2) 0.63817(8) 0.0292(4) Uani 1 1 d . . . . .
H17 H -0.0063 -0.3287 0.6581 0.035 Uiso 1 1 calc R . . . .
C11 C 0.52969(8) 0.42594(19) 0.63572(7) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.40895(8) 0.33101(17) 0.61552(6) 0.0180(3) Uani 1 1 d . . . . .
C24 C 0.03812(10) 0.4381(2) 0.73565(8) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.0154 0.4613 0.7663 0.039 Uiso 1 1 calc R . . . .
C39 C 0.31229(9) -0.24991(19) 0.57834(7) 0.0241(3) Uani 1 1 d . . . . .
H39 H 0.2665 -0.2790 0.5660 0.029 Uiso 1 1 calc R . . . .
C21 C 0.10679(8) 0.36528(18) 0.64400(6) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.47515(8) 0.35677(18) 0.59814(7) 0.0211(3) Uani 1 1 d . . . . .
C40 C 0.23073(8) -0.07221(18) 0.69470(6) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.35446(7) 0.27218(15) 0.58227(5) 0.0190(3) Uani 1 1 d . . . . .
C22 C 0.03994(9) 0.30942(19) 0.64991(7) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.0178 0.2478 0.6232 0.031 Uiso 1 1 calc R . . . .
C34 C 0.32350(8) -0.12510(18) 0.61080(6) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.63954(10) 0.5229(2) 0.65158(9) 0.0350(4) Uani 1 1 d . . . . .
H13 H 0.6825 0.5500 0.6399 0.042 Uiso 1 1 calc R . . . .
C14 C 0.62806(10) 0.5492(2) 0.70607(9) 0.0378(5) Uani 1 1 d . . . . .
H14 H 0.6648 0.5882 0.7298 0.045 Uiso 1 1 calc R . . . .
C2 C 0.43073(10) 0.2573(2) 0.51077(7) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.4367 0.2303 0.4749 0.037 Uiso 1 1 calc R . . . .
C43 C 0.19749(10) -0.1561(2) 0.79828(7) 0.0301(4) Uani 1 1 d . . . . .
H43 H 0.1863 -0.1845 0.8328 0.036 Uiso 1 1 calc R . . . .
C6 C 0.39483(8) 0.36821(17) 0.67095(6) 0.0193(3) Uani 1 1 d . . . . .
N5 N 0.11382(7) 0.02106(15) 0.58360(5) 0.0201(3) Uani 1 1 d . . . . .
C45 C 0.18722(9) 0.0155(2) 0.72351(7) 0.0242(3) Uani 1 1 d . . . . .
H45 H 0.1696 0.1026 0.7082 0.029 Uiso 1 1 calc R . . . .
C10 C 0.31568(10) 0.3703(2) 0.73549(7) 0.0280(4) Uani 1 1 d . . . . .
H10 H 0.2710 0.3503 0.7455 0.034 Uiso 1 1 calc R . . . .
C33 C 0.17725(8) -0.06555(18) 0.57885(6) 0.0203(3) Uani 1 1 d . . . . .
H33A H 0.1902 -0.0569 0.5417 0.024 Uiso 1 1 calc R . . . .
H33B H 0.1671 -0.1673 0.5853 0.024 Uiso 1 1 calc R . . . .
C20 C 0.10952(8) 0.15742(18) 0.55295(6) 0.0210(3) Uani 1 1 d . . . . .
H20A H 0.0603 0.1853 0.5454 0.025 Uiso 1 1 calc R . . . .
H20B H 0.1278 0.1419 0.5179 0.025 Uiso 1 1 calc R . . . .
C29 C 0.08778(10) 0.6594(2) 0.49303(7) 0.0300(4) Uani 1 1 d . . . . .
H29 H 0.0539 0.7323 0.4928 0.036 Uiso 1 1 calc R . . . .
C32 C 0.18983(10) 0.4440(2) 0.49423(8) 0.0331(4) Uani 1 1 d . . . . .
H32 H 0.2244 0.3724 0.4945 0.040 Uiso 1 1 calc R . . . .
C44 C 0.17036(9) -0.0277(2) 0.77506(7) 0.0295(4) Uani 1 1 d . . . . .
H44 H 0.1409 0.0299 0.7939 0.035 Uiso 1 1 calc R . . . .
C35 C 0.39265(9) -0.0838(2) 0.62893(7) 0.0280(4) Uani 1 1 d . . . . .
H35 H 0.4008 -0.0006 0.6504 0.034 Uiso 1 1 calc R . . . .
C26 C 0.13813(9) 0.4594(2) 0.68440(7) 0.0271(4) Uani 1 1 d . . . . .
H26 H 0.1825 0.4980 0.6809 0.033 Uiso 1 1 calc R . . . .
C31 C 0.18217(11) 0.5460(2) 0.45200(8) 0.0389(5) Uani 1 1 d . . . . .
H31 H 0.2111 0.5415 0.4238 0.047 Uiso 1 1 calc R . . . .
C30 C 0.13145(11) 0.6542(2) 0.45192(8) 0.0344(4) Uani 1 1 d . . . . .
H30 H 0.1269 0.7235 0.4240 0.041 Uiso 1 1 calc R . . . .
C18 C -0.07088(9) -0.1793(2) 0.61822(8) 0.0295(4) Uani 1 1 d . . . . .
H18 H -0.1136 -0.2229 0.6237 0.035 Uiso 1 1 calc R . . . .
C1 C 0.36581(9) 0.2367(2) 0.53122(7) 0.0250(4) Uani 1 1 d . . . . .
H1 H 0.3289 0.1964 0.5081 0.030 Uiso 1 1 calc R . . . .
C25 C 0.10406(10) 0.4961(2) 0.72976(8) 0.0346(4) Uani 1 1 d . . . . .
H25 H 0.1254 0.5595 0.7562 0.041 Uiso 1 1 calc R . . . .
C27 C 0.14587(8) 0.44864(18) 0.53625(7) 0.0212(3) Uani 1 1 d . . . . .
C19 C -0.06882(9) -0.0499(2) 0.58996(7) 0.0267(4) Uani 1 1 d . . . . .
H19 H -0.1115 -0.0048 0.5780 0.032 Uiso 1 1 calc R . . . .
C36 C 0.44928(9) -0.1660(2) 0.61517(8) 0.0309(4) Uani 1 1 d . . . . .
H36 H 0.4952 -0.1383 0.6277 0.037 Uiso 1 1 calc R . . . .
C28 C 0.09403(9) 0.55606(19) 0.53499(7) 0.0241(3) Uani 1 1 d . . . . .
H28 H 0.0636 0.5588 0.5622 0.029 Uiso 1 1 calc R . . . .
C15 C 0.05248(8) -0.04817(18) 0.59676(6) 0.0199(3) Uani 1 1 d . . . . .
C46 C 0.33492(10) 0.8981(2) 0.42606(7) 0.0288(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P2 2.2413(5) . ?
Cu1 P1 2.2223(4) . ?
Cu1 N2 2.0768(14) . ?
Cu1 N1 2.0364(13) . ?
S1 O2 1.4421(14) . ?
S1 O1 1.4481(12) . ?
S1 O3 1.4379(13) . ?
S1 C46 1.8223(19) . ?
P2 C40 1.8224(16) . ?
P2 C34 1.8195(16) . ?
P2 C33 1.8540(16) . ?
P1 C21 1.8236(16) . ?
P1 C20 1.8569(17) . ?
P1 C27 1.8220(17) . ?
F3 C46 1.331(2) . ?
F1 C46 1.332(2) . ?
F2 C46 1.342(2) . ?
N6 C19 1.346(2) . ?
N6 C15 1.339(2) . ?
N2 C6 1.361(2) . ?
N2 C10 1.335(2) . ?
N4 C12 1.360(2) . ?
N4 C14 1.324(3) . ?
N3 C11 1.356(2) . ?
N3 C13 1.322(2) . ?
C12 C7 1.454(3) . ?
C12 C11 1.398(2) . ?
C7 C8 1.404(2) . ?
C7 C6 1.401(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.382(3) . ?
C38 C39 1.388(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(2) . ?
C3 C2 1.372(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(3) . ?
C9 C10 1.393(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(3) . ?
C23 C22 1.392(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(2) . ?
C16 C15 1.405(2) . ?
C8 H8 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.390(2) . ?
C42 C43 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.399(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C11 C4 1.456(2) . ?
C5 C4 1.395(2) . ?
C5 N1 1.359(2) . ?
C5 C6 1.452(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C39 H39 0.9300 . ?
C39 C34 1.396(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.396(2) . ?
C40 C45 1.400(2) . ?
N1 C1 1.331(2) . ?
C22 H22 0.9300 . ?
C34 C35 1.396(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.398(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(3) . ?
N5 C33 1.4622(19) . ?
N5 C20 1.456(2) . ?
N5 C15 1.399(2) . ?
C45 H45 0.9300 . ?
C45 C44 1.392(2) . ?
C10 H10 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C30 1.375(3) . ?
C29 C28 1.392(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.389(3) . ?
C32 C27 1.396(2) . ?
C44 H44 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.388(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C1 H1 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.393(2) . ?
C19 H19 0.9300 . ?
C36 H36 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 102.573(17) . . ?
N2 Cu1 P2 116.86(4) . . ?
N2 Cu1 P1 123.36(4) . . ?
N1 Cu1 P2 108.50(4) . . ?
N1 Cu1 P1 124.18(4) . . ?
N1 Cu1 N2 80.82(5) . . ?
O2 S1 O1 114.71(8) . . ?
O2 S1 C46 102.58(8) . . ?
O1 S1 C46 102.81(8) . . ?
O3 S1 O2 115.27(9) . . ?
O3 S1 O1 115.51(8) . . ?
O3 S1 C46 103.33(9) . . ?
C40 P2 Cu1 116.01(6) . . ?
C40 P2 C33 104.41(7) . . ?
C34 P2 Cu1 118.08(5) . . ?
C34 P2 C40 105.21(7) . . ?
C34 P2 C33 102.47(7) . . ?
C33 P2 Cu1 109.03(5) . . ?
C21 P1 Cu1 113.12(5) . . ?
C21 P1 C20 105.87(8) . . ?
C20 P1 Cu1 109.68(5) . . ?
C27 P1 Cu1 120.89(5) . . ?
C27 P1 C21 106.38(7) . . ?
C27 P1 C20 99.17(7) . . ?
C15 N6 C19 117.91(15) . . ?
C6 N2 Cu1 112.18(10) . . ?
C10 N2 Cu1 130.58(12) . . ?
C10 N2 C6 117.17(15) . . ?
C14 N4 C12 115.47(17) . . ?
C13 N3 C11 115.85(17) . . ?
N4 C12 C7 118.43(16) . . ?
N4 C12 C11 121.26(17) . . ?
C11 C12 C7 120.31(15) . . ?
C8 C7 C12 123.00(16) . . ?
C6 C7 C12 119.49(15) . . ?
C6 C7 C8 117.51(17) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.37(17) . . ?
C39 C38 H38 119.8 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.13(16) . . ?
C36 C37 H37 119.9 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.13(15) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.52(16) . . ?
C10 C9 H9 120.2 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.77(17) . . ?
C22 C23 H23 119.6 . . ?
C17 C16 H16 120.7 . . ?
C17 C16 C15 118.52(16) . . ?
C15 C16 H16 120.7 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.18(17) . . ?
C9 C8 H8 120.4 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.34(17) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 119.99(16) . . ?
C40 C41 H41 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.89(17) . . ?
C18 C17 H17 120.1 . . ?
N3 C11 C12 121.96(16) . . ?
N3 C11 C4 117.77(15) . . ?
C12 C11 C4 120.21(15) . . ?
C4 C5 C6 120.76(14) . . ?
N1 C5 C4 122.86(14) . . ?
N1 C5 C6 116.38(14) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.62(16) . . ?
C25 C24 H24 120.2 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C34 120.10(16) . . ?
C34 C39 H39 120.0 . . ?
C22 C21 P1 123.42(13) . . ?
C22 C21 C26 118.57(15) . . ?
C26 C21 P1 117.77(12) . . ?
C3 C4 C11 122.70(15) . . ?
C5 C4 C3 118.03(15) . . ?
C5 C4 C11 119.24(15) . . ?
C41 C40 P2 122.89(12) . . ?
C41 C40 C45 119.25(15) . . ?
C45 C40 P2 117.80(13) . . ?
C5 N1 Cu1 113.68(10) . . ?
C1 N1 Cu1 128.31(11) . . ?
C1 N1 C5 117.79(14) . . ?
C23 C22 C21 120.09(17) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C39 C34 P2 123.45(13) . . ?
C35 C34 P2 117.57(13) . . ?
C35 C34 C39 118.91(15) . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 122.09(18) . . ?
C14 C13 H13 119.0 . . ?
N4 C14 C13 123.18(17) . . ?
N4 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.20(16) . . ?
C1 C2 H2 120.4 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.27(16) . . ?
C44 C43 H43 119.9 . . ?
N2 C6 C7 123.39(14) . . ?
N2 C6 C5 116.67(14) . . ?
C7 C6 C5 119.94(15) . . ?
C20 N5 C33 115.22(13) . . ?
C15 N5 C33 119.41(13) . . ?
C15 N5 C20 120.49(13) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.08(17) . . ?
C44 C45 H45 120.0 . . ?
N2 C10 C9 123.21(17) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
P2 C33 H33A 109.1 . . ?
P2 C33 H33B 109.1 . . ?
N5 C33 P2 112.29(11) . . ?
N5 C33 H33A 109.1 . . ?
N5 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
P1 C20 H20A 108.8 . . ?
P1 C20 H20B 108.8 . . ?
N5 C20 P1 113.59(11) . . ?
N5 C20 H20A 108.8 . . ?
N5 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.39(17) . . ?
C28 C29 H29 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C27 120.29(17) . . ?
C27 C32 H32 119.9 . . ?
C43 C44 C45 120.05(17) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.52(17) . . ?
C36 C35 H35 119.7 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.99(16) . . ?
C25 C26 H26 119.5 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.98(18) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 120.13(17) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.61(16) . . ?
C19 C18 H18 121.2 . . ?
N1 C1 C2 122.98(16) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C24 C25 C26 119.94(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C32 C27 P1 117.27(13) . . ?
C28 C27 P1 123.61(12) . . ?
C28 C27 C32 119.11(15) . . ?
N6 C19 C18 124.01(16) . . ?
N6 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C37 C36 C35 119.96(17) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C29 C28 C27 120.05(16) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N6 C15 C16 121.93(15) . . ?
N6 C15 N5 116.61(14) . . ?
N5 C15 C16 121.45(14) . . ?
F3 C46 S1 111.54(13) . . ?
F3 C46 F1 107.52(15) . . ?
F3 C46 F2 107.33(15) . . ?
F1 C46 S1 111.85(14) . . ?
F1 C46 F2 107.13(15) . . ?
F2 C46 S1 111.23(12) . . ?


_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 3.149
_oxdiff_exptl_absorpt_empirical_full_min 0.621
