# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_lcl-17-cu-2
_database_code_depnum_ccdc_archive 'CCDC 2050236'
loop_
_audit_author_name
_audit_author_address
'copper complex '
;Hubei university
China
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Cu N2 O3 P2, B F4'
_chemical_formula_sum            'C54 H48 B Cu F4 N2 O3 P2'
_chemical_formula_weight         985.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   14.5351(5)
_cell_length_b                   16.4982(6)
_cell_length_c                   21.4505(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.200(3)
_cell_angle_gamma                90
_cell_volume                     5077.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8476
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.8280
_cell_measurement_theta_min      2.2780
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.543
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  52.00   1.00    6.50    --  -11.59  77.00 120.00   96
  2  ω     25.00  51.00   1.00    6.50    --   11.74  77.00-180.00   26
  3  ω      7.00  88.00   1.00    6.50    --   11.74  77.00  30.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0488540000
_diffrn_orient_matrix_UB_12      0.0064874000
_diffrn_orient_matrix_UB_13      -0.0044944000
_diffrn_orient_matrix_UB_21      -0.0070859000
_diffrn_orient_matrix_UB_22      -0.0418040000
_diffrn_orient_matrix_UB_23      0.0053367000
_diffrn_orient_matrix_UB_31      0.0025445000
_diffrn_orient_matrix_UB_32      0.0076625000
_diffrn_orient_matrix_UB_33      0.0327672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9293
_reflns_number_total             12168
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         1.025
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12168
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+10.6857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C43, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim C42: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C44 \\sim C45: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
O1 \\sim C42: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C48 \\sim C49: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C42(H42A,H42B), C43(H43A,H43B)
4.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C32(H32), C17(H17), C14(H14), C30(H30), C22(H22), C23(H23),
 C20(H20), C15(H15), C21(H21), C37(H37), C8(H8), C33(H33), C6(H6), C52(H52),
 C26(H26), C40(H40), C2(H2), C16(H16), C51(H51), C12(H12), C39(H39), C36(H36),
 C34(H34), C29(H29), C5(H5), C11(H11), C3(H3), C10(H10), C9(H9), C27(H27),
 C28(H28), C4(H4), C35(H35), C48(H48), C44(H44)
4.c X=CH2 refined with riding coordinates:
 C49(H49A,H49B), C45(H45A,H45B)
;
_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
Cu01 Cu 0.75742(2) 0.44650(2) 0.37104(2) 0.01682(11) Uani 1 1 d . . . . .
P2 P 0.76494(5) 0.31573(5) 0.34364(4) 0.01690(17) Uani 1 1 d . . . . .
P1 P 0.68955(5) 0.52347(5) 0.28998(4) 0.01653(17) Uani 1 1 d . . . . .
F1 F 0.17192(14) 0.42599(12) 0.31592(9) 0.0290(4) Uani 1 1 d . . . . .
F4 F 0.16505(14) 0.55857(12) 0.28824(11) 0.0344(5) Uani 1 1 d . . . . .
O2 O 0.57890(15) 0.37169(13) 0.29763(10) 0.0190(4) Uani 1 1 d . . . . .
F2 F 0.03150(14) 0.48975(14) 0.29269(12) 0.0412(6) Uani 1 1 d . . . . .
F3 F 0.11655(19) 0.46168(16) 0.21473(10) 0.0469(6) Uani 1 1 d . . . . .
O3 O 0.48810(17) 0.37767(15) 0.51632(11) 0.0283(5) Uani 1 1 d . . . . .
N1 N 0.68820(18) 0.45039(15) 0.44827(12) 0.0181(5) Uani 1 1 d . . . . .
O1 O 1.0548(2) 0.6449(2) 0.44787(19) 0.0602(8) Uani 1 1 d . U . . .
N2 N 0.85167(18) 0.51189(16) 0.43248(13) 0.0218(6) Uani 1 1 d . . . . .
C18 C 0.6107(2) 0.32881(18) 0.24931(14) 0.0187(6) Uani 1 1 d . . . . .
C50 C 0.7391(2) 0.48305(19) 0.49991(14) 0.0201(6) Uani 1 1 d . . . . .
C31 C 0.7102(2) 0.63247(18) 0.29723(16) 0.0209(6) Uani 1 1 d . . . . .
C53 C 0.5709(2) 0.4117(2) 0.50874(15) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.8744(2) 0.2638(2) 0.34005(15) 0.0213(6) Uani 1 1 d . . . . .
C25 C 0.7232(2) 0.50071(19) 0.21383(15) 0.0207(6) Uani 1 1 d . . . . .
C54 C 0.6057(2) 0.41520(19) 0.45256(14) 0.0204(6) Uani 1 1 d . . . . .
H54 H 0.571123 0.392588 0.416529 0.024 Uiso 1 1 calc R . . . .
C19 C 0.5219(2) 0.43838(19) 0.28191(14) 0.0186(6) Uani 1 1 d . . . . .
C24 C 0.5622(2) 0.51458(19) 0.27635(14) 0.0191(6) Uani 1 1 d . . . . .
C13 C 0.6993(2) 0.29444(18) 0.26494(13) 0.0160(6) Uani 1 1 d . . . . .
C1 C 0.7072(2) 0.25133(18) 0.39506(14) 0.0215(6) Uani 1 1 d . . . . .
C32 C 0.7238(2) 0.6817(2) 0.24654(17) 0.0249(7) Uani 1 1 d . . . . .
H32 H 0.718263 0.659975 0.206111 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5563(2) 0.3170(2) 0.19054(15) 0.0237(7) Uani 1 1 d . . . . .
H17 H 0.497213 0.339824 0.181107 0.028 Uiso 1 1 calc R . . . .
C14 C 0.7338(2) 0.24863(19) 0.21925(15) 0.0215(6) Uani 1 1 d . . . . .
H14 H 0.793088 0.226038 0.228208 0.026 Uiso 1 1 calc R . . . .
C41 C 0.8264(2) 0.5231(2) 0.48967(15) 0.0219(7) Uani 1 1 d . . . . .
C30 C 0.8175(2) 0.4859(2) 0.21327(17) 0.0249(7) Uani 1 1 d . . . . .
H30 H 0.858932 0.485832 0.251098 0.030 Uiso 1 1 calc R . . . .
C22 C 0.4065(2) 0.5708(2) 0.25850(16) 0.0289(8) Uani 1 1 d . . . . .
H22 H 0.367412 0.615474 0.250497 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5025(2) 0.5809(2) 0.26423(16) 0.0256(7) Uani 1 1 d . . . . .
H23 H 0.527093 0.632307 0.259943 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4268(2) 0.4281(2) 0.27676(16) 0.0259(7) Uani 1 1 d . . . . .
H20 H 0.401864 0.376921 0.281374 0.031 Uiso 1 1 calc R . . . .
C15 C 0.6801(3) 0.2365(2) 0.16029(15) 0.0261(7) Uani 1 1 d . . . . .
H15 H 0.703318 0.205499 0.130118 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3688(2) 0.4949(2) 0.26461(17) 0.0301(8) Uani 1 1 d . . . . .
H21 H 0.304549 0.488649 0.260585 0.036 Uiso 1 1 calc R . . . .
C37 C 0.9269(2) 0.5509(2) 0.41820(18) 0.0266(7) Uani 1 1 d . . . . .
H37 H 0.944661 0.542419 0.378953 0.032 Uiso 1 1 calc R . . . .
C8 C 0.9467(2) 0.3089(2) 0.32234(18) 0.0294(8) Uani 1 1 d . . . . .
H8 H 0.940771 0.364827 0.317971 0.035 Uiso 1 1 calc R . . . .
C33 C 0.7456(2) 0.7631(2) 0.25644(18) 0.0289(8) Uani 1 1 d . . . . .
H33 H 0.755618 0.795569 0.222704 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6242(3) 0.2106(2) 0.37488(16) 0.0264(7) Uani 1 1 d . . . . .
H6 H 0.597794 0.212356 0.332453 0.032 Uiso 1 1 calc R . . . .
C52 C 0.6241(3) 0.4447(2) 0.56293(16) 0.0281(7) Uani 1 1 d . . . . .
H52 H 0.602758 0.442589 0.601518 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6618(2) 0.5008(2) 0.15695(16) 0.0276(7) Uani 1 1 d . . . . .
H26 H 0.598696 0.510387 0.156609 0.033 Uiso 1 1 calc R . . . .
C38 C 0.9787(2) 0.6038(2) 0.46070(19) 0.0315(8) Uani 1 1 d . . . . .
C40 C 0.8778(2) 0.5737(2) 0.53461(16) 0.0288(8) Uani 1 1 d . . . . .
H40 H 0.860545 0.579958 0.574242 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7463(3) 0.2474(2) 0.45924(16) 0.0323(8) Uani 1 1 d . . . . .
H2 H 0.801666 0.274359 0.473936 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5922(3) 0.2704(2) 0.14636(15) 0.0282(8) Uani 1 1 d . . . . .
H16 H 0.556770 0.261756 0.106833 0.034 Uiso 1 1 calc R . . . .
C51 C 0.7080(2) 0.4802(2) 0.55842(15) 0.0276(7) Uani 1 1 d . . . . .
H51 H 0.744210 0.502311 0.594043 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8845(3) 0.1803(2) 0.34718(18) 0.0305(8) Uani 1 1 d . . . . .
H12 H 0.836573 0.149728 0.359324 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4358(2) 0.3373(2) 0.46301(17) 0.0296(8) Uani 1 1 d . . . . .
H46A H 0.473291 0.295799 0.447142 0.036 Uiso 1 1 calc R . . . .
H46B H 0.415325 0.375603 0.429336 0.036 Uiso 1 1 calc R . . . .
C39 C 0.9544(2) 0.6141(2) 0.51964(18) 0.0325(8) Uani 1 1 d . . . . .
H39 H 0.989219 0.648047 0.549050 0.039 Uiso 1 1 calc R . . . .
C36 C 0.7180(3) 0.6664(2) 0.35718(18) 0.0323(8) Uani 1 1 d . . . . .
H36 H 0.709707 0.634121 0.391409 0.039 Uiso 1 1 calc R . . . .
C34 C 0.7524(3) 0.7960(2) 0.3158(2) 0.0368(9) Uani 1 1 d . . . . .
H34 H 0.766632 0.850658 0.322009 0.044 Uiso 1 1 calc R . . . .
C29 C 0.8503(3) 0.4714(2) 0.1571(2) 0.0344(8) Uani 1 1 d . . . . .
H29 H 0.913346 0.461738 0.157196 0.041 Uiso 1 1 calc R . . . .
C5 C 0.5800(3) 0.1672(2) 0.41737(19) 0.0376(9) Uani 1 1 d . . . . .
H5 H 0.524122 0.140512 0.403373 0.045 Uiso 1 1 calc R . . . .
C11 C 0.9655(3) 0.1423(2) 0.3363(2) 0.0389(10) Uani 1 1 d . . . . .
H11 H 0.972059 0.086577 0.341525 0.047 Uiso 1 1 calc R . . . .
C3 C 0.7016(4) 0.2030(2) 0.50072(17) 0.0445(11) Uani 1 1 d . . . . .
H3 H 0.728125 0.199701 0.543071 0.053 Uiso 1 1 calc R . . . .
C10 C 1.0364(3) 0.1873(3) 0.3177(2) 0.0450(11) Uani 1 1 d . . . . .
H10 H 1.090261 0.161731 0.309553 0.054 Uiso 1 1 calc R . . . .
C9 C 1.0274(3) 0.2710(3) 0.3112(2) 0.0423(10) Uani 1 1 d . . . . .
H9 H 1.075630 0.301378 0.299287 0.051 Uiso 1 1 calc R . . . .
C27 C 0.6950(3) 0.4867(3) 0.10077(18) 0.0397(9) Uani 1 1 d . . . . .
H27 H 0.654005 0.487401 0.062727 0.048 Uiso 1 1 calc R . . . .
C28 C 0.7888(3) 0.4714(2) 0.10107(19) 0.0407(10) Uani 1 1 d . . . . .
H28 H 0.810363 0.461164 0.063298 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3532(3) 0.2999(3) 0.4867(2) 0.0412(10) Uani 1 1 d . . . . .
H47A H 0.375151 0.259089 0.518164 0.049 Uiso 1 1 calc R . . . .
H47B H 0.321189 0.341442 0.507045 0.049 Uiso 1 1 calc R . . . .
C4 C 0.6193(4) 0.1641(2) 0.4801(2) 0.0455(11) Uani 1 1 d . . . . .
H4 H 0.589827 0.135346 0.508593 0.055 Uiso 1 1 calc R . . . .
C35 C 0.7382(3) 0.7484(2) 0.3662(2) 0.0418(10) Uani 1 1 d . . . . .
H35 H 0.742201 0.771112 0.406189 0.050 Uiso 1 1 calc R . . . .
B1 B 0.1210(3) 0.4846(3) 0.27742(19) 0.0265(8) Uani 1 1 d . . . . .
C48 C 0.2857(4) 0.2616(4) 0.4349(3) 0.0681(14) Uani 1 1 d . U . . .
H48 H 0.264956 0.293955 0.399911 0.082 Uiso 1 1 calc R . . . .
C49 C 0.2550(4) 0.1924(4) 0.4335(3) 0.0700(14) Uani 1 1 d . U . . .
H49A H 0.273537 0.157533 0.467292 0.084 Uiso 1 1 calc R . . . .
H49B H 0.213223 0.174700 0.398813 0.084 Uiso 1 1 calc R . . . .
C44 C 1.0081(7) 0.8175(5) 0.4075(5) 0.112(2) Uani 1 1 d . U . . .
H44 H 0.955202 0.835003 0.380653 0.134 Uiso 1 1 calc R . . . .
C42 C 1.0397(4) 0.6823(3) 0.3704(3) 0.0720(10) Uani 1 1 d . U . . .
H42A H 1.082983 0.655958 0.346856 0.086 Uiso 1 1 calc R . . . .
H42B H 0.976815 0.671492 0.349308 0.086 Uiso 1 1 calc R . . . .
C43 C 1.0575(5) 0.7724(4) 0.3734(4) 0.0804(12) Uani 1 1 d . U . . .
H43A H 1.122953 0.780748 0.389747 0.096 Uiso 1 1 calc R . . . .
H43B H 1.046664 0.793094 0.330483 0.096 Uiso 1 1 calc R . . . .
C45 C 1.0038(8) 0.8473(6) 0.4636(5) 0.133(3) Uani 1 1 d . U . . .
H45A H 1.051086 0.836340 0.497179 0.160 Uiso 1 1 calc R . . . .
H45B H 0.953474 0.879392 0.469881 0.160 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
Cu01 P2 2.2434(9) . ?
Cu01 P1 2.2496(8) . ?
Cu01 N1 2.072(3) . ?
Cu01 N2 2.049(3) . ?
P2 C7 1.820(3) . ?
P2 C13 1.835(3) . ?
P2 C1 1.829(3) . ?
P1 C31 1.826(3) . ?
P1 C25 1.818(3) . ?
P1 C24 1.833(3) . ?
F1 B1 1.404(5) . ?
F4 B1 1.380(5) . ?
O2 C18 1.393(4) . ?
O2 C19 1.386(4) . ?
F2 B1 1.394(4) . ?
F3 B1 1.389(4) . ?
O3 C53 1.362(4) . ?
O3 C46 1.432(4) . ?
N1 C50 1.342(4) . ?
N1 C54 1.349(4) . ?
O1 C38 1.361(5) . ?
O1 C42 1.753(8) . ?
N2 C41 1.348(4) . ?
N2 C37 1.346(4) . ?
C18 C13 1.399(4) . ?
C18 C17 1.391(4) . ?
C50 C41 1.478(5) . ?
C50 C51 1.401(5) . ?
C31 C32 1.397(5) . ?
C31 C36 1.390(5) . ?
C53 C54 1.380(4) . ?
C53 C52 1.399(5) . ?
C7 C8 1.388(5) . ?
C7 C12 1.392(5) . ?
C25 C30 1.393(5) . ?
C25 C26 1.392(5) . ?
C54 H54 0.9300 . ?
C19 C24 1.400(4) . ?
C19 C20 1.380(4) . ?
C24 C23 1.395(5) . ?
C13 C14 1.393(4) . ?
C1 C6 1.388(5) . ?
C1 C2 1.404(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(4) . ?
C41 C40 1.398(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C22 C21 1.381(6) . ?
C23 H23 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C21 H21 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.393(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.395(5) . ?
C52 H52 0.9300 . ?
C52 C51 1.370(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C38 C39 1.377(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C16 H16 0.9300 . ?
C51 H51 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.386(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.509(5) . ?
C39 H39 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.392(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.378(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.391(6) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.386(6) . ?
C28 H28 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.500(6) . ?
C4 H4 0.9300 . ?
C35 H35 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.225(8) . ?
C49 H49A 0.9300 . ?
C49 H49B 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.332(10) . ?
C44 C45 1.310(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.509(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C45 H45A 0.9300 . ?
C45 H45B 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 Cu01 P1 111.97(3) . . ?
N1 Cu01 P2 106.82(8) . . ?
N1 Cu01 P1 113.05(7) . . ?
N2 Cu01 P2 128.26(8) . . ?
N2 Cu01 P1 111.43(8) . . ?
N2 Cu01 N1 80.19(11) . . ?
C7 P2 Cu01 122.91(11) . . ?
C7 P2 C13 101.54(14) . . ?
C7 P2 C1 103.91(15) . . ?
C13 P2 Cu01 112.66(10) . . ?
C1 P2 Cu01 110.76(10) . . ?
C1 P2 C13 102.87(14) . . ?
C31 P1 Cu01 116.39(11) . . ?
C31 P1 C24 103.90(14) . . ?
C25 P1 Cu01 115.47(11) . . ?
C25 P1 C31 102.47(15) . . ?
C25 P1 C24 104.50(14) . . ?
C24 P1 Cu01 112.64(10) . . ?
C19 O2 C18 118.6(2) . . ?
C53 O3 C46 117.6(3) . . ?
C50 N1 Cu01 113.5(2) . . ?
C50 N1 C54 119.7(3) . . ?
C54 N1 Cu01 126.3(2) . . ?
C38 O1 C42 112.6(3) . . ?
C41 N2 Cu01 113.9(2) . . ?
C37 N2 Cu01 126.1(2) . . ?
C37 N2 C41 119.4(3) . . ?
O2 C18 C13 115.5(3) . . ?
C17 C18 O2 122.5(3) . . ?
C17 C18 C13 121.9(3) . . ?
N1 C50 C41 115.4(3) . . ?
N1 C50 C51 120.8(3) . . ?
C51 C50 C41 123.7(3) . . ?
C32 C31 P1 123.3(3) . . ?
C36 C31 P1 117.6(2) . . ?
C36 C31 C32 119.0(3) . . ?
O3 C53 C54 125.1(3) . . ?
O3 C53 C52 116.3(3) . . ?
C54 C53 C52 118.6(3) . . ?
C8 C7 P2 117.6(3) . . ?
C8 C7 C12 119.4(3) . . ?
C12 C7 P2 122.6(3) . . ?
C30 C25 P1 116.8(3) . . ?
C26 C25 P1 124.1(3) . . ?
C26 C25 C30 119.1(3) . . ?
N1 C54 C53 122.1(3) . . ?
N1 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
O2 C19 C24 119.4(3) . . ?
C20 C19 O2 118.3(3) . . ?
C20 C19 C24 122.1(3) . . ?
C19 C24 P1 118.9(2) . . ?
C23 C24 P1 123.3(3) . . ?
C23 C24 C19 117.7(3) . . ?
C18 C13 P2 117.8(2) . . ?
C14 C13 P2 124.0(2) . . ?
C14 C13 C18 118.2(3) . . ?
C6 C1 P2 123.5(2) . . ?
C6 C1 C2 118.6(3) . . ?
C2 C1 P2 117.8(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.4(3) . . ?
C16 C17 H17 120.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
N2 C41 C50 116.1(3) . . ?
N2 C41 C40 121.0(3) . . ?
C40 C41 C50 122.8(3) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N2 C37 H37 119.2 . . ?
N2 C37 C38 121.7(3) . . ?
C38 C37 H37 119.2 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C53 C52 H52 120.4 . . ?
C51 C52 C53 119.2(3) . . ?
C51 C52 H52 120.4 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
O1 C38 C37 123.4(4) . . ?
O1 C38 C39 117.4(3) . . ?
C39 C38 C37 119.1(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
O3 C46 H46A 110.6 . . ?
O3 C46 H46B 110.6 . . ?
O3 C46 C47 105.7(3) . . ?
H46A C46 H46B 108.7 . . ?
C47 C46 H46A 110.6 . . ?
C47 C46 H46B 110.6 . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C31 C36 H36 119.9 . . ?
C31 C36 C35 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.2 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 C46 112.5(4) . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
F4 B1 F1 108.9(3) . . ?
F4 B1 F2 109.4(3) . . ?
F4 B1 F3 110.6(3) . . ?
F2 B1 F1 109.1(3) . . ?
F3 B1 F1 108.7(3) . . ?
F3 B1 F2 110.1(3) . . ?
C47 C48 H48 116.5 . . ?
C49 C48 C47 127.0(6) . . ?
C49 C48 H48 116.5 . . ?
C48 C49 H49A 120.0 . . ?
C48 C49 H49B 120.0 . . ?
H49A C49 H49B 120.0 . . ?
C43 C44 H44 107.3 . . ?
C45 C44 H44 107.3 . . ?
C45 C44 C43 145.4(11) . . ?
O1 C42 H42A 110.1 . . ?
O1 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 O1 108.2(5) . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
C44 C43 C42 118.1(6) . . ?
C44 C43 H43A 107.8 . . ?
C44 C43 H43B 107.8 . . ?
C42 C43 H43A 107.8 . . ?
C42 C43 H43B 107.8 . . ?
H43A C43 H43B 107.1 . . ?
C44 C45 H45A 120.0 . . ?
C44 C45 H45B 120.0 . . ?
H45A C45 H45B 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.879 0.000 0.500 256.6 44.5 ?
2 0.431 0.500 0.000 256.6 44.5 ?


_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 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.774
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_jxf-27
_database_code_depnum_ccdc_archive 'CCDC 2050238'
loop_
_audit_author_name
_audit_author_address
'copper complex '
;Hubei university
China
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H68 Cu2 N4 O4 P4, 2(BF4) '
_chemical_formula_weight         1501.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5434(8)
_cell_length_b                   12.2727(7)
_cell_length_c                   22.3019(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.668(6)
_cell_angle_gamma                90
_cell_volume                     3384.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    444
_cell_measurement_theta_min      1.853
_cell_measurement_theta_max      29.577

_exptl_crystal_description       jxf-27
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19054
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8117
_reflns_number_gt                5818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+6.3193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8117
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.64213(3) 0.50026(3) 0.07250(2) 0.01491(13) Uani 1 1 d . . . . .
P2 P 0.67834(7) 0.58388(7) -0.01208(4) 0.0139(2) Uani 1 1 d . . . . .
P1 P 0.54192(7) 0.36153(7) 0.09468(4) 0.0144(2) Uani 1 1 d . . . . .
N2 N 0.7987(3) 0.4704(2) 0.11970(13) 0.0182(6) Uani 1 1 d . . . . .
N1 N 0.6653(3) 0.6359(2) 0.12805(13) 0.0202(7) Uani 1 1 d . . . . .
C13 C 0.5999(3) 0.7230(3) 0.12307(16) 0.0206(8) Uani 1 1 d . . . . .
H13 H 0.5307 0.7160 0.1006 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5013(3) 0.3669(3) 0.16974(15) 0.0188(8) Uani 1 1 d . . . . .
C38 C 0.5824(3) 0.6887(3) -0.04654(16) 0.0172(7) Uani 1 1 d . . . . .
H38A H 0.6195 0.7363 -0.0710 0.021 Uiso 1 1 calc R U . . .
H38B H 0.5617 0.7324 -0.0141 0.021 Uiso 1 1 calc R U . . .
C21 C 0.6286(3) 0.2400(3) 0.10149(16) 0.0174(7) Uani 1 1 d . . . . .
C9 C 0.7659(3) 0.6447(3) 0.16078(16) 0.0206(8) Uani 1 1 d . . . . .
C8 C 0.8348(3) 0.5467(3) 0.16170(16) 0.0192(8) Uani 1 1 d . . . . .
C6 C 0.9950(3) 0.4429(3) 0.19598(17) 0.0276(9) Uani 1 1 d . . . . .
H6 H 1.0596 0.4327 0.2227 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9011(3) 0.6052(3) 0.02161(16) 0.0198(8) Uani 1 1 d . . . . .
H33 H 0.9012 0.5297 0.0185 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6383(3) 0.1735(3) 0.05197(17) 0.0220(8) Uani 1 1 d . . . . .
H22 H 0.5920 0.1837 0.0152 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9318(3) 0.5327(3) 0.20184(17) 0.0264(9) Uani 1 1 d . . . . .
H7 H 0.9537 0.5836 0.2323 0.032 Uiso 1 1 calc R U . . .
C34 C 0.9979(3) 0.6599(3) 0.04097(17) 0.0235(8) Uani 1 1 d . . . . .
H34 H 1.0618 0.6207 0.0513 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7019(3) 0.4937(3) -0.07316(16) 0.0186(7) Uani 1 1 d . . . . .
C3 C 0.9620(3) 0.3675(3) 0.15011(17) 0.0236(8) Uani 1 1 d . . . . .
C32 C 0.8041(3) 0.6622(3) 0.00675(15) 0.0171(7) Uani 1 1 d . . . . .
C2 C 0.8619(3) 0.3845(3) 0.11385(17) 0.0216(8) Uani 1 1 d . . . . .
H2 H 0.8375 0.3334 0.0839 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8013(3) 0.7423(3) 0.18905(17) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.8707 0.7477 0.2114 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4496(3) 0.2785(3) 0.19141(18) 0.0251(9) Uani 1 1 d . . . . .
H16 H 0.4386 0.2149 0.1686 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0294(3) 0.2712(3) 0.13859(19) 0.0301(9) Uani 1 1 d . . . . .
H4A H 0.9835 0.2081 0.1280 0.036 Uiso 1 1 calc R U . . .
H4B H 1.0672 0.2866 0.1050 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7387(3) 0.5274(4) -0.12563(17) 0.0269(9) Uani 1 1 d . . . . .
H27 H 0.7567 0.6000 -0.1306 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9993(3) 0.7727(3) 0.04487(18) 0.0286(9) Uani 1 1 d . . . . .
H35 H 1.0641 0.8094 0.0576 0.034 Uiso 1 1 calc R U . . .
C36 C 0.9039(3) 0.8300(3) 0.0297(2) 0.0303(9) Uani 1 1 d . . . . .
H36 H 0.9047 0.9057 0.0316 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6300(3) 0.8238(3) 0.14977(16) 0.0221(8) Uani 1 1 d . . . . .
C31 C 0.6806(3) 0.3832(3) -0.06608(19) 0.0256(9) Uani 1 1 d . . . . .
H31 H 0.6585 0.3596 -0.0305 0.031 Uiso 1 1 calc R U . . .
C37 C 0.8062(3) 0.7753(3) 0.01151(18) 0.0244(8) Uani 1 1 d . . . . .
H37 H 0.7421 0.8146 0.0025 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7326(3) 0.8314(3) 0.18360(17) 0.0254(9) Uani 1 1 d . . . . .
H11 H 0.7556 0.8966 0.2028 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7846(4) 0.0749(3) 0.1125(2) 0.0312(10) Uani 1 1 d . . . . .
H24 H 0.8362 0.0198 0.1162 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5189(3) 0.4607(3) 0.20487(16) 0.0236(8) Uani 1 1 d . . . . .
H20 H 0.5545 0.5195 0.1909 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7747(3) 0.1400(3) 0.16166(18) 0.0280(9) Uani 1 1 d . . . . .
H25 H 0.8201 0.1287 0.1986 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7166(4) 0.0922(3) 0.05713(19) 0.0305(9) Uani 1 1 d . . . . .
H23 H 0.7235 0.0493 0.0236 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4839(3) 0.4675(4) 0.26066(17) 0.0307(10) Uani 1 1 d . . . . .
H19 H 0.4956 0.5308 0.2838 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7236(4) 0.3421(4) -0.1633(2) 0.0414(12) Uani 1 1 d . . . . .
H29 H 0.7289 0.2922 -0.1941 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4315(3) 0.3795(4) 0.28161(18) 0.0353(11) Uani 1 1 d . . . . .
H18 H 0.4078 0.3837 0.3189 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7481(3) 0.4506(5) -0.17096(19) 0.0396(12) Uani 1 1 d . . . . .
H28 H 0.7712 0.4728 -0.2066 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6916(4) 0.3080(4) -0.1110(2) 0.0388(11) Uani 1 1 d . . . . .
H30 H 0.6773 0.2346 -0.1054 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4144(3) 0.2855(4) 0.24717(19) 0.0342(10) Uani 1 1 d . . . . .
H17 H 0.3793 0.2266 0.2614 0.041 Uiso 1 1 calc R U . . .
O1 O 1.1036(4) 0.2501(4) 0.19111(17) 0.0878(18) Uani 1 1 d . . . . .
H1 H 1.1500 0.2081 0.1831 0.132 Uiso 1 1 calc R U . . .
O2 O 0.4958(3) 0.9120(2) 0.07997(13) 0.0380(8) Uani 1 1 d . . . . .
H2A H 0.4443 0.9541 0.0760 0.057 Uiso 1 1 calc R U . . .
C56 C 0.5517(4) 0.9168(3) 0.14069(19) 0.0298(9) Uani 1 1 d . . . . .
H56A H 0.5011 0.9112 0.1690 0.036 Uiso 1 1 calc R U . . .
H56B H 0.5901 0.9854 0.1478 0.036 Uiso 1 1 calc R U . . .
F1 F 0.3338(3) 0.0577(2) 0.08967(13) 0.0505(8) Uani 1 1 d . . . . .
C57 C 0.6980(3) 0.2218(3) 0.15649(17) 0.0215(8) Uani 1 1 d . . . . .
H57 H 0.6924 0.2653 0.1900 0.026 Uiso 1 1 calc R U . . .
F2 F 0.3076(4) -0.0443(5) 0.1700(2) 0.143(3) Uani 1 1 d . . . . .
F3 F 0.2504(5) 0.1160(4) 0.1626(4) 0.168(3) Uani 1 1 d . . . . .
B1 B 0.2639(5) 0.0278(4) 0.1302(2) 0.0336(12) Uani 1 1 d . . . . .
F4 F 0.1693(5) -0.0050(5) 0.1023(2) 0.162(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.066(3) . ?
Cu1 N2 2.099(3) . ?
Cu1 P1 2.2208(10) . ?
Cu1 P2 2.2595(10) . ?
P2 C26 1.817(4) . ?
P2 C32 1.834(4) . ?
P2 C38 1.840(4) . ?
P1 C15 1.831(4) . ?
P1 C21 1.837(4) . ?
P1 C38 1.844(4) 3_665 ?
N2 C2 1.338(5) . ?
N2 C8 1.349(5) . ?
N1 C13 1.341(5) . ?
N1 C9 1.352(5) . ?
C13 C12 1.396(5) . ?
C15 C20 1.389(5) . ?
C15 C16 1.391(5) . ?
C38 P1 1.844(4) 3_665 ?
C21 C22 1.395(5) . ?
C21 C57 1.397(5) . ?
C9 C10 1.391(5) . ?
C9 C8 1.479(5) . ?
C8 C7 1.395(5) . ?
C6 C7 1.376(6) . ?
C6 C3 1.390(6) . ?
C33 C34 1.390(5) . ?
C33 C32 1.395(5) . ?
C22 C23 1.391(6) . ?
C34 C35 1.387(6) . ?
C26 C27 1.391(5) . ?
C26 C31 1.396(5) . ?
C3 C2 1.390(5) . ?
C3 C4 1.500(6) . ?
C32 C37 1.391(5) . ?
C10 C11 1.385(6) . ?
C16 C17 1.390(6) . ?
C4 O1 1.393(5) . ?
C27 C28 1.402(6) . ?
C35 C36 1.381(6) . ?
C36 C37 1.397(5) . ?
C12 C11 1.382(5) . ?
C12 C56 1.497(6) . ?
C31 C30 1.387(6) . ?
C24 C25 1.379(6) . ?
C24 C23 1.394(6) . ?
C20 C19 1.390(5) . ?
C25 C57 1.383(5) . ?
C19 C18 1.386(6) . ?
C29 C30 1.362(7) . ?
C29 C28 1.384(7) . ?
C18 C17 1.383(7) . ?
O2 C56 1.418(5) . ?
F1 B1 1.408(6) . ?
F2 B1 1.308(6) . ?
F3 B1 1.328(6) . ?
B1 F4 1.308(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 79.32(12) . . ?
N1 Cu1 P1 120.79(9) . . ?
N2 Cu1 P1 105.74(9) . . ?
N1 Cu1 P2 96.14(9) . . ?
N2 Cu1 P2 101.29(9) . . ?
P1 Cu1 P2 137.29(4) . . ?
C26 P2 C32 104.41(17) . . ?
C26 P2 C38 106.87(16) . . ?
C32 P2 C38 101.90(16) . . ?
C26 P2 Cu1 115.47(12) . . ?
C32 P2 Cu1 109.42(11) . . ?
C38 P2 Cu1 117.20(12) . . ?
C15 P1 C21 101.87(16) . . ?
C15 P1 C38 101.91(17) . 3_665 ?
C21 P1 C38 101.97(16) . 3_665 ?
C15 P1 Cu1 115.52(13) . . ?
C21 P1 Cu1 106.94(12) . . ?
C38 P1 Cu1 125.54(12) 3_665 . ?
C2 N2 C8 118.6(3) . . ?
C2 N2 Cu1 127.5(2) . . ?
C8 N2 Cu1 113.8(2) . . ?
C13 N1 C9 118.9(3) . . ?
C13 N1 Cu1 124.8(3) . . ?
C9 N1 Cu1 114.4(2) . . ?
N1 C13 C12 123.6(4) . . ?
C20 C15 C16 119.3(3) . . ?
C20 C15 P1 120.2(3) . . ?
C16 C15 P1 120.5(3) . . ?
P2 C38 P1 116.06(18) . 3_665 ?
C22 C21 C57 118.5(3) . . ?
C22 C21 P1 122.6(3) . . ?
C57 C21 P1 118.3(3) . . ?
N1 C9 C10 120.8(4) . . ?
N1 C9 C8 115.6(3) . . ?
C10 C9 C8 123.5(4) . . ?
N2 C8 C7 121.0(4) . . ?
N2 C8 C9 115.3(3) . . ?
C7 C8 C9 123.6(3) . . ?
C7 C6 C3 119.9(4) . . ?
C34 C33 C32 120.9(4) . . ?
C21 C22 C23 120.5(3) . . ?
C6 C7 C8 119.5(4) . . ?
C35 C34 C33 120.2(4) . . ?
C27 C26 C31 118.7(3) . . ?
C27 C26 P2 124.6(3) . . ?
C31 C26 P2 116.6(3) . . ?
C6 C3 C2 117.1(4) . . ?
C6 C3 C4 123.0(4) . . ?
C2 C3 C4 119.9(4) . . ?
C37 C32 C33 118.5(3) . . ?
C37 C32 P2 123.0(3) . . ?
C33 C32 P2 118.3(3) . . ?
N2 C2 C3 123.6(3) . . ?
C11 C10 C9 119.5(4) . . ?
C15 C16 C17 120.0(4) . . ?
O1 C4 C3 108.6(4) . . ?
C26 C27 C28 119.1(4) . . ?
C36 C35 C34 119.4(4) . . ?
C35 C36 C37 120.6(4) . . ?
C11 C12 C13 116.9(4) . . ?
C11 C12 C56 123.5(3) . . ?
C13 C12 C56 119.6(4) . . ?
C30 C31 C26 121.4(4) . . ?
C32 C37 C36 120.4(4) . . ?
C12 C11 C10 120.3(3) . . ?
C25 C24 C23 119.5(4) . . ?
C15 C20 C19 120.7(4) . . ?
C24 C25 C57 120.6(4) . . ?
C24 C23 C22 120.0(4) . . ?
C18 C19 C20 119.6(4) . . ?
C30 C29 C28 120.3(4) . . ?
C17 C18 C19 120.1(4) . . ?
C29 C28 C27 120.8(4) . . ?
C29 C30 C31 119.6(4) . . ?
C18 C17 C16 120.3(4) . . ?
O2 C56 C12 107.8(3) . . ?
C25 C57 C21 120.7(4) . . ?
F4 B1 F2 111.0(5) . . ?
F4 B1 F3 108.7(6) . . ?
F2 B1 F3 105.0(6) . . ?
F4 B1 F1 112.9(5) . . ?
F2 B1 F1 112.2(4) . . ?
F3 B1 F1 106.6(4) . . ?

_refine_diff_density_max         1.692
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_lcl-1
_database_code_depnum_ccdc_archive 'CCDC 2050240'
loop_
_audit_author_name
_audit_author_address
JXF-cu
;Hubei university
China
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H44 Cu N2 O3 P2, B F4'
_chemical_formula_sum            'C52 H44 B Cu F4 N2 O3 P2'
_chemical_formula_weight         957.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   14.4327(13)
_cell_length_b                   16.4636(15)
_cell_length_c                   21.6414(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.865(3)
_cell_angle_gamma                90
_cell_volume                     5066.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.412
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.9180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6776
_reflns_number_total             9961
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.031
_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)+(0.0693P)²+2.6853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C47-C46 \\sim C46-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C25, C46, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H46A)=Sof(C47)=Sof(H47A)=Sof(H47B)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H46)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C43(H43), C46(H46),
 C46(H46A), C49(H49), C50(H50), C52(H52), C53(H53)
6.c X=CH2 refined with riding coordinates:
 C25(H25A,H25B), C44(H44A,H44B), C47(H47A,H47B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.26014(3) 0.43842(2) 0.37093(2) 0.01852(11) Uani 1 1 d . . . . .
P2 P 0.19229(6) 0.51479(5) 0.28911(4) 0.01958(18) Uani 1 1 d . . . . .
P3 P 0.26929(6) 0.30684(5) 0.34527(4) 0.01840(18) Uani 1 1 d . . . . .
O1 O 0.55382(16) 0.64420(14) 0.45310(10) 0.0299(5) Uani 1 1 d . . . . .
O2 O -0.01888(16) 0.36693(14) 0.50760(10) 0.0286(5) Uani 1 1 d . . . . .
O3 O 0.07959(14) 0.36276(12) 0.29887(9) 0.0209(5) Uani 1 1 d . . . . .
N1 N 0.34970(17) 0.50820(15) 0.43322(11) 0.0186(5) Uani 1 1 d . . . . .
N2 N 0.18441(18) 0.44376(15) 0.44503(11) 0.0201(6) Uani 1 1 d . . . . .
C1 C 0.0642(2) 0.50620(19) 0.27506(14) 0.0223(7) Uani 1 1 d . . . . .
C2 C 0.0038(3) 0.5727(2) 0.26182(16) 0.0337(8) Uani 1 1 d . . . . .
H2 H 0.029154 0.625083 0.256801 0.040 Uiso 1 1 calc R U . . .
C3 C -0.0929(3) 0.5629(2) 0.25595(17) 0.0381(9) Uani 1 1 d . . . . .
H3 H -0.132974 0.608629 0.246226 0.046 Uiso 1 1 calc R U . . .
C4 C -0.1316(3) 0.4884(3) 0.26394(17) 0.0394(10) Uani 1 1 d . . . . .
H4 H -0.197800 0.483079 0.260544 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0743(2) 0.4208(2) 0.27698(15) 0.0303(8) Uani 1 1 d . . . . .
H5 H -0.100643 0.368903 0.282339 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0226(2) 0.43042(19) 0.28206(14) 0.0223(7) Uani 1 1 d . . . . .
C7 C 0.2269(2) 0.49496(19) 0.21344(14) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.1675(3) 0.5076(2) 0.15650(16) 0.0392(9) Uani 1 1 d . . . . .
H8 H 0.103628 0.522202 0.155779 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2021(4) 0.4989(3) 0.10036(17) 0.0562(13) Uani 1 1 d . . . . .
H9 H 0.162123 0.508808 0.061424 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2946(4) 0.4758(3) 0.1015(2) 0.0578(14) Uani 1 1 d . . . . .
H10 H 0.317816 0.469689 0.063290 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3523(3) 0.4619(2) 0.1569(2) 0.0476(11) Uani 1 1 d . . . . .
H11 H 0.415539 0.445463 0.157308 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3188(2) 0.4718(2) 0.21299(17) 0.0319(8) Uani 1 1 d . . . . .
H12 H 0.359812 0.462387 0.251611 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1121(2) 0.31974(18) 0.25104(14) 0.0196(7) Uani 1 1 d . . . . .
C14 C 0.0569(2) 0.3089(2) 0.19267(15) 0.0285(8) Uani 1 1 d . . . . .
H14 H -0.004024 0.332316 0.183133 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0929(3) 0.2627(2) 0.14827(15) 0.0326(8) Uani 1 1 d . . . . .
H15 H 0.056266 0.254308 0.107941 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1813(2) 0.2293(2) 0.16270(15) 0.0298(8) Uani 1 1 d . . . . .
H16 H 0.205716 0.198789 0.131858 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2356(2) 0.23968(19) 0.22187(14) 0.0243(7) Uani 1 1 d . . . . .
H17 H 0.296340 0.215834 0.231219 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2010(2) 0.28511(18) 0.26760(14) 0.0196(7) Uani 1 1 d . . . . .
C19 C 0.3790(2) 0.25247(19) 0.34343(14) 0.0209(7) Uani 1 1 d . . . . .
C20 C 0.3848(2) 0.1679(2) 0.34721(16) 0.0297(8) Uani 1 1 d . . . . .
H20 H 0.331195 0.137055 0.352779 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4689(3) 0.1286(2) 0.34285(17) 0.0334(8) Uani 1 1 d . . . . .
H21 H 0.472593 0.071071 0.344889 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5466(3) 0.1737(2) 0.33556(17) 0.0349(9) Uani 1 1 d . . . . .
H22 H 0.604106 0.146895 0.332943 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5418(2) 0.2575(2) 0.33201(17) 0.0328(8) Uani 1 1 d . . . . .
H23 H 0.595855 0.288068 0.326971 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4584(2) 0.2966(2) 0.33580(14) 0.0264(7) Uani 1 1 d . . . . .
H24 H 0.455239 0.354131 0.333178 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4823(8) 0.7421(7) 0.3484(5) 0.057(3) Uani 0.506(16) 1 d D U P A 1
H25A H 0.472969 0.761769 0.388100 0.069 Uiso 0.506(16) 1 calc R U P A 1
H25B H 0.451975 0.767870 0.311075 0.069 Uiso 0.506(16) 1 calc R U P A 1
C26 C 0.2134(2) 0.24533(18) 0.39876(14) 0.0212(7) Uani 1 1 d . . . . .
C27 C 0.1283(2) 0.20540(19) 0.38223(15) 0.0256(7) Uani 1 1 d . . . . .
H27 H 0.097836 0.205264 0.339690 0.031 Uiso 1 1 calc R U . . .
C28 C 0.0870(3) 0.1654(2) 0.42732(18) 0.0357(9) Uani 1 1 d . . . . .
H28 H 0.028114 0.139001 0.415340 0.043 Uiso 1 1 calc R U . . .
C29 C 0.1307(3) 0.1639(2) 0.48918(18) 0.0414(10) Uani 1 1 d . . . . .
H29 H 0.102376 0.136781 0.519937 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2160(3) 0.2022(2) 0.50561(16) 0.0406(10) Uani 1 1 d . . . . .
H30 H 0.247050 0.200220 0.547996 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2577(3) 0.2434(2) 0.46199(15) 0.0301(8) Uani 1 1 d . . . . .
H31 H 0.316096 0.270320 0.474615 0.036 Uiso 1 1 calc R U . . .
C32 C 0.4259(2) 0.54821(19) 0.42030(14) 0.0219(7) Uani 1 1 d . . . . .
H32 H 0.445913 0.538846 0.381300 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4759(2) 0.60263(19) 0.46246(15) 0.0234(7) Uani 1 1 d . . . . .
C34 C 0.4455(2) 0.6161(2) 0.51901(15) 0.0269(7) Uani 1 1 d . . . . .
H34 H 0.478022 0.653270 0.548582 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3684(2) 0.5755(2) 0.53198(14) 0.0251(7) Uani 1 1 d . . . . .
H35 H 0.347501 0.584042 0.570792 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3206(2) 0.52163(18) 0.48829(14) 0.0196(7) Uani 1 1 d . . . . .
C37 C 0.2323(2) 0.47967(19) 0.49648(14) 0.0209(7) Uani 1 1 d . . . . .
C38 C 0.1984(2) 0.47836(19) 0.55368(14) 0.0240(7) Uani 1 1 d . . . . .
H38 H 0.232958 0.503440 0.589986 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1144(2) 0.4402(2) 0.55616(14) 0.0255(7) Uani 1 1 d . . . . .
H39 H 0.090583 0.438559 0.594444 0.031 Uiso 1 1 calc R U . . .
C40 C 0.0643(2) 0.40403(19) 0.50268(14) 0.0229(7) Uani 1 1 d . . . . .
C41 C 0.1018(2) 0.40687(19) 0.44749(14) 0.0216(7) Uani 1 1 d . . . . .
H41 H 0.068209 0.382168 0.410672 0.026 Uiso 1 1 calc R U . . .
C42 C -0.0715(2) 0.3316(2) 0.45135(16) 0.0310(8) Uani 1 1 d . . . . .
H42A H -0.031719 0.292275 0.433129 0.037 Uiso 1 1 calc R U . . .
H42B H -0.091750 0.374472 0.419898 0.037 Uiso 1 1 calc R U . . .
C43 C -0.1544(3) 0.2899(3) 0.4680(2) 0.0622(14) Uani 1 1 d . . . . .
H43 H -0.179793 0.315557 0.500714 0.075 Uiso 1 1 calc R U . . .
C44 C -0.1953(4) 0.2300(4) 0.4481(3) 0.098(2) Uani 1 1 d . . . . .
H44A H -0.174889 0.200279 0.415270 0.118 Uiso 1 1 calc R U . . .
H44B H -0.248303 0.212083 0.464964 0.118 Uiso 1 1 calc R U . . .
C45 C 0.5829(3) 0.6385(2) 0.39325(16) 0.0374(9) Uani 1 1 d . . . . .
H45A H 0.577547 0.581225 0.379072 0.045 Uiso 1 1 calc R U . . .
H45B H 0.649987 0.654195 0.397931 0.045 Uiso 1 1 calc R U . . .
C46 C 0.5284(4) 0.6892(3) 0.3455(2) 0.0645(13) Uani 1 1 d D . . . .
H46 H 0.533387 0.674061 0.303875 0.077 Uiso 0.506(16) 1 calc R U P A 1
H46A H 0.482727 0.659609 0.317565 0.077 Uiso 0.494(16) 1 calc R U P A 2
C47 C 0.5284(11) 0.7671(6) 0.3325(4) 0.060(4) Uani 0.494(16) 1 d D . P A 2
H47A H 0.571416 0.802492 0.357611 0.072 Uiso 0.494(16) 1 calc R U P A 2
H47B H 0.485431 0.788171 0.298083 0.072 Uiso 0.494(16) 1 calc R U P A 2
C48 C 0.2103(2) 0.62385(19) 0.29857(14) 0.0234(7) Uani 1 1 d . . . . .
C49 C 0.2335(3) 0.6749(2) 0.25185(16) 0.0318(8) Uani 1 1 d . . . . .
H49 H 0.237301 0.653355 0.211633 0.038 Uiso 1 1 calc R U . . .
C50 C 0.2510(3) 0.7568(2) 0.26385(19) 0.0391(9) Uani 1 1 d . . . . .
H50 H 0.265991 0.790926 0.231601 0.047 Uiso 1 1 calc R U . . .
C51 C 0.2467(3) 0.7890(2) 0.3219(2) 0.0426(10) Uani 1 1 d . . . . .
H51 H 0.264(2) 0.837(2) 0.3337(16) 0.028(10) Uiso 1 1 d . . . . .
C52 C 0.2056(3) 0.6577(2) 0.35729(16) 0.0352(9) Uani 1 1 d . . . . .
H52 H 0.190169 0.624132 0.389735 0.042 Uiso 1 1 calc R U . . .
C53 C 0.2232(3) 0.7394(2) 0.36876(18) 0.0468(11) Uani 1 1 d . . . . .
H53 H 0.219246 0.761542 0.408743 0.056 Uiso 1 1 calc R U . . .
F1 F 0.33647(14) 1.04889(12) 0.21350(10) 0.0403(5) Uani 1 1 d . . . . .
F2 F 0.46570(15) 0.97620(14) 0.20047(12) 0.0504(6) Uani 1 1 d . . . . .
F3 F 0.32066(15) 0.91853(12) 0.17898(9) 0.0378(5) Uani 1 1 d . . . . .
F4 F 0.38684(17) 0.94404(14) 0.27990(9) 0.0504(6) Uani 1 1 d . . . . .
B1 B 0.3784(3) 0.9722(3) 0.21909(19) 0.0306(9) 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 2.2541(9) . ?
Cu1 P3 2.2457(9) . ?
Cu1 N1 2.052(2) . ?
Cu1 N2 2.092(2) . ?
P2 C1 1.827(3) . ?
P2 C7 1.822(3) . ?
P2 C48 1.821(3) . ?
P3 C18 1.832(3) . ?
P3 C19 1.825(3) . ?
P3 C26 1.826(3) . ?
O1 C33 1.361(4) . ?
O1 C45 1.432(4) . ?
O2 C40 1.367(4) . ?
O2 C42 1.442(4) . ?
O3 C6 1.396(4) . ?
O3 C13 1.400(3) . ?
N1 C32 1.352(4) . ?
N1 C36 1.348(4) . ?
N2 C37 1.343(4) . ?
N2 C41 1.348(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.404(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(4) . ?
C7 C8 1.391(5) . ?
C7 C12 1.382(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.356(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 C18 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(4) . ?
C19 C20 1.396(5) . ?
C19 C24 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C25 C46 1.103(10) . ?
C26 C27 1.385(5) . ?
C26 C31 1.408(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.389(4) . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 C37 1.486(4) . ?
C37 C38 1.407(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(4) . ?
C40 C41 1.394(4) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.477(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.191(6) . ?
C44 H44A 0.9500 . ?
C44 H44B 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.451(6) . ?
C46 H46 0.9500 . ?
C46 H46A 0.9500 . ?
C46 C47 1.313(11) . ?
C47 H47A 0.9500 . ?
C47 H47B 0.9500 . ?
C48 C49 1.399(4) . ?
C48 C52 1.400(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(6) . ?
C51 H51 0.86(4) . ?
C51 C53 1.388(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(5) . ?
C53 H53 0.9500 . ?
F1 B1 1.396(5) . ?
F2 B1 1.389(4) . ?
F3 B1 1.408(5) . ?
F4 B1 1.381(4) . ?

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
P3 Cu1 P2 112.32(3) . . ?
N1 Cu1 P2 110.11(7) . . ?
N1 Cu1 P3 130.19(7) . . ?
N1 Cu1 N2 79.97(10) . . ?
N2 Cu1 P2 111.41(7) . . ?
N2 Cu1 P3 106.90(7) . . ?
C1 P2 Cu1 112.25(10) . . ?
C7 P2 Cu1 117.19(11) . . ?
C7 P2 C1 105.21(15) . . ?
C48 P2 Cu1 115.30(11) . . ?
C48 P2 C1 102.46(15) . . ?
C48 P2 C7 102.82(14) . . ?
C18 P3 Cu1 111.72(10) . . ?
C19 P3 Cu1 124.50(11) . . ?
C19 P3 C18 102.51(14) . . ?
C19 P3 C26 102.74(14) . . ?
C26 P3 Cu1 109.10(10) . . ?
C26 P3 C18 104.27(14) . . ?
C33 O1 C45 118.7(2) . . ?
C40 O2 C42 117.2(2) . . ?
C6 O3 C13 117.9(2) . . ?
C32 N1 Cu1 125.5(2) . . ?
C36 N1 Cu1 114.6(2) . . ?
C36 N1 C32 119.4(3) . . ?
C37 N2 Cu1 113.1(2) . . ?
C37 N2 C41 119.9(3) . . ?
C41 N2 Cu1 126.4(2) . . ?
C2 C1 P2 123.4(3) . . ?
C2 C1 C6 117.1(3) . . ?
C6 C1 P2 119.4(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
O3 C6 C1 119.5(3) . . ?
C5 C6 O3 118.0(3) . . ?
C5 C6 C1 122.3(3) . . ?
C8 C7 P2 123.1(3) . . ?
C12 C7 P2 117.9(3) . . ?
C12 C7 C8 118.8(3) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.0(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 O3 121.8(3) . . ?
C14 C13 C18 122.8(3) . . ?
C18 C13 O3 115.3(3) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 P3 118.9(2) . . ?
C13 C18 C17 117.5(3) . . ?
C17 C18 P3 123.5(2) . . ?
C20 C19 P3 122.1(2) . . ?
C24 C19 P3 118.8(2) . . ?
C24 C19 C20 119.0(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
H25A C25 H25B 120.0 . . ?
C46 C25 H25A 120.0 . . ?
C46 C25 H25B 120.0 . . ?
C27 C26 P3 124.6(2) . . ?
C27 C26 C31 118.4(3) . . ?
C31 C26 P3 116.9(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
N1 C32 H32 119.1 . . ?
N1 C32 C33 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
O1 C33 C32 125.1(3) . . ?
O1 C33 C34 116.5(3) . . ?
C34 C33 C32 118.4(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
N1 C36 C35 120.8(3) . . ?
N1 C36 C37 115.6(3) . . ?
C35 C36 C37 123.4(3) . . ?
N2 C37 C36 115.8(3) . . ?
N2 C37 C38 121.0(3) . . ?
C38 C37 C36 123.1(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
O2 C40 C39 117.7(3) . . ?
O2 C40 C41 123.8(3) . . ?
C39 C40 C41 118.4(3) . . ?
N2 C41 C40 121.7(3) . . ?
N2 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
O2 C42 H42A 110.1 . . ?
O2 C42 H42B 110.1 . . ?
O2 C42 C43 108.2(3) . . ?
H42A C42 H42B 108.4 . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
C42 C43 H43 114.1 . . ?
C44 C43 C42 131.9(5) . . ?
C44 C43 H43 114.1 . . ?
C43 C44 H44A 120.0 . . ?
C43 C44 H44B 120.0 . . ?
H44A C44 H44B 120.0 . . ?
O1 C45 H45A 108.9 . . ?
O1 C45 H45B 108.9 . . ?
O1 C45 C46 113.5(4) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C25 C46 C45 132.3(8) . . ?
C25 C46 H46 113.8 . . ?
C45 C46 H46 113.8 . . ?
C45 C46 H46A 113.0 . . ?
C47 C46 C45 134.0(6) . . ?
C47 C46 H46A 113.0 . . ?
C46 C47 H47A 120.0 . . ?
C46 C47 H47B 120.0 . . ?
H47A C47 H47B 120.0 . . ?
C49 C48 P2 123.9(2) . . ?
C49 C48 C52 118.1(3) . . ?
C52 C48 P2 117.8(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(4) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 125(2) . . ?
C50 C51 C53 119.7(4) . . ?
C53 C51 H51 115(2) . . ?
C48 C52 H52 119.5 . . ?
C53 C52 C48 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C51 C53 H53 120.0 . . ?
C52 C53 C51 120.1(4) . . ?
C52 C53 H53 120.0 . . ?
F1 B1 F3 108.2(3) . . ?
F2 B1 F1 109.5(3) . . ?
F2 B1 F3 108.7(3) . . ?
F4 B1 F1 110.6(3) . . ?
F4 B1 F2 110.8(3) . . ?
F4 B1 F3 108.8(3) . . ?

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 P2 C1 C2 136.6(2) . . . . ?
Cu1 P2 C1 C6 -38.7(3) . . . . ?
Cu1 P2 C7 C8 150.6(3) . . . . ?
Cu1 P2 C7 C12 -34.2(3) . . . . ?
Cu1 P2 C48 C49 135.9(3) . . . . ?
Cu1 P2 C48 C52 -40.4(3) . . . . ?
Cu1 P3 C18 C13 -42.4(3) . . . . ?
Cu1 P3 C18 C17 133.1(2) . . . . ?
Cu1 P3 C19 C20 159.0(2) . . . . ?
Cu1 P3 C19 C24 -23.3(3) . . . . ?
Cu1 P3 C26 C27 108.7(3) . . . . ?
Cu1 P3 C26 C31 -66.9(3) . . . . ?
Cu1 N1 C32 C33 171.4(2) . . . . ?
Cu1 N1 C36 C35 -172.4(2) . . . . ?
Cu1 N1 C36 C37 3.8(3) . . . . ?
Cu1 N2 C37 C36 10.7(3) . . . . ?
Cu1 N2 C37 C38 -170.7(2) . . . . ?
Cu1 N2 C41 C40 170.0(2) . . . . ?
P2 C1 C2 C3 -175.4(3) . . . . ?
P2 C1 C6 O3 -0.8(4) . . . . ?
P2 C1 C6 C5 174.8(2) . . . . ?
P2 C7 C8 C9 173.5(3) . . . . ?
P2 C7 C12 C11 -174.8(3) . . . . ?
P2 C48 C49 C50 -176.6(3) . . . . ?
P2 C48 C52 C53 176.7(3) . . . . ?
P3 C19 C20 C21 177.2(3) . . . . ?
P3 C19 C24 C23 -177.8(3) . . . . ?
P3 C26 C27 C28 -174.5(3) . . . . ?
P3 C26 C31 C30 176.0(3) . . . . ?
O1 C33 C34 C35 -179.1(3) . . . . ?
O1 C45 C46 C25 18.3(12) . . . . ?
O1 C45 C46 C47 78.0(11) . . . . ?
O2 C40 C41 N2 -179.6(3) . . . . ?
O2 C42 C43 C44 -146.2(7) . . . . ?
O3 C13 C14 C15 -177.6(3) . . . . ?
O3 C13 C18 P3 -5.8(3) . . . . ?
O3 C13 C18 C17 178.4(3) . . . . ?
N1 C32 C33 O1 179.1(3) . . . . ?
N1 C32 C33 C34 -0.4(5) . . . . ?
N1 C36 C37 N2 -9.9(4) . . . . ?
N1 C36 C37 C38 171.6(3) . . . . ?
N2 C37 C38 C39 -0.6(5) . . . . ?
C1 P2 C7 C8 25.1(3) . . . . ?
C1 P2 C7 C12 -159.7(3) . . . . ?
C1 P2 C48 C49 -101.9(3) . . . . ?
C1 P2 C48 C52 81.8(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C1 C6 O3 -176.3(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 O3 176.3(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C6 O3 C13 C14 -36.6(4) . . . . ?
C6 O3 C13 C18 146.9(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 P2 C1 C2 -94.9(3) . . . . ?
C7 P2 C1 C6 89.8(3) . . . . ?
C7 P2 C48 C49 7.2(3) . . . . ?
C7 P2 C48 C52 -169.2(3) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C7 0.6(6) . . . . ?
C12 C7 C8 C9 -1.7(5) . . . . ?
C13 O3 C6 C1 -85.1(3) . . . . ?
C13 O3 C6 C5 99.1(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C13 C18 P3 177.8(2) . . . . ?
C14 C13 C18 C17 2.0(4) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 P3 -176.6(2) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C18 P3 C19 C20 -73.2(3) . . . . ?
C18 P3 C19 C24 104.5(3) . . . . ?
C18 P3 C26 C27 -10.8(3) . . . . ?
C18 P3 C26 C31 173.6(2) . . . . ?
C18 C13 C14 C15 -1.4(5) . . . . ?
C19 P3 C18 C13 -177.9(2) . . . . ?
C19 P3 C18 C17 -2.4(3) . . . . ?
C19 P3 C26 C27 -117.5(3) . . . . ?
C19 P3 C26 C31 66.9(3) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C26 P3 C18 C13 75.3(3) . . . . ?
C26 P3 C18 C17 -109.2(3) . . . . ?
C26 P3 C19 C20 34.8(3) . . . . ?
C26 P3 C19 C24 -147.5(2) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C26 C31 C30 0.1(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C31 1.4(6) . . . . ?
C29 C30 C31 C26 -1.3(5) . . . . ?
C31 C26 C27 C28 1.0(5) . . . . ?
C32 N1 C36 C35 -0.5(4) . . . . ?
C32 N1 C36 C37 175.7(3) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C33 O1 C45 C46 78.8(4) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 N1 0.6(5) . . . . ?
C34 C35 C36 C37 -175.4(3) . . . . ?
C35 C36 C37 N2 166.3(3) . . . . ?
C35 C36 C37 C38 -12.3(5) . . . . ?
C36 N1 C32 C33 0.5(4) . . . . ?
C36 C37 C38 C39 177.9(3) . . . . ?
C37 N2 C41 C40 -0.6(5) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 O2 -180.0(3) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 N2 -0.2(5) . . . . ?
C40 O2 C42 C43 175.9(3) . . . . ?
C41 N2 C37 C36 -177.5(3) . . . . ?
C41 N2 C37 C38 1.1(4) . . . . ?
C42 O2 C40 C39 178.4(3) . . . . ?
C42 O2 C40 C41 -2.3(5) . . . . ?
C45 O1 C33 C32 6.3(5) . . . . ?
C45 O1 C33 C34 -174.2(3) . . . . ?
C48 P2 C1 C2 12.3(3) . . . . ?
C48 P2 C1 C6 -163.0(2) . . . . ?
C48 P2 C7 C8 -81.9(3) . . . . ?
C48 P2 C7 C12 93.4(3) . . . . ?
C48 C49 C50 C51 0.7(6) . . . . ?
C48 C52 C53 C51 -0.6(6) . . . . ?
C49 C48 C52 C53 0.2(6) . . . . ?
C49 C50 C51 C53 -1.1(6) . . . . ?
C50 C51 C53 C52 1.0(7) . . . . ?
C52 C48 C49 C50 -0.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.057 0.000 0.500 376.5 70.9 ?
2 -0.069 0.233 0.333 7.1 0.0 ?
3 -0.069 0.267 0.833 7.1 0.0 ?
4 -0.083 0.500 0.000 376.5 70.9 ?
5 0.069 0.733 0.167 7.1 0.0 ?
6 0.069 0.767 0.667 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jxf-22
_database_code_depnum_ccdc_archive 'CCDC 2050237'
loop_
_audit_author_name
_audit_author_address
'copper complex '
;Hubei university
China
;
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H68 Cu2 N4 O4 P4, 2(BF4) '
_chemical_formula_weight         1598.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3863(16)
_cell_length_b                   16.3399(11)
_cell_length_c                   16.536(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.132(14)
_cell_angle_gamma                90
_cell_volume                     3625.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    478
_cell_measurement_theta_min      29.593
_cell_measurement_theta_max      52

_exptl_crystal_description       jxf-22
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20989
_diffrn_reflns_av_unetI/netI     0.1494
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         29.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8799
_reflns_number_gt                5245
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8799
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
B1 B 0.7257(3) 0.1545(3) 0.2217(3) 0.0218(11) Uani 1 1 d . . . . .
C1 C 0.3598(3) 0.5432(2) 0.0700(3) 0.0152(9) Uani 1 1 d . . . . .
C2 C 0.4634(3) 0.5458(2) 0.1058(3) 0.0220(10) Uani 1 1 d . . . . .
H2 H 0.4995 0.5568 0.0703 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5133(3) 0.5323(2) 0.1935(3) 0.0226(10) Uani 1 1 d . . . . .
H3 H 0.5825 0.5341 0.2177 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4574(3) 0.5160(2) 0.2438(3) 0.0200(10) Uani 1 1 d . . . . .
C5 C 0.3546(3) 0.5157(2) 0.2054(3) 0.0178(9) Uani 1 1 d . . . . .
H5 H 0.3175 0.5056 0.2402 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2995(3) 0.5546(2) -0.0237(3) 0.0169(9) Uani 1 1 d . . . . .
C8 C 0.3379(3) 0.5759(2) -0.0863(3) 0.0231(10) Uani 1 1 d . . . . .
H8 H 0.4061 0.5841 -0.0702 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2774(3) 0.5853(2) -0.1722(3) 0.0249(10) Uani 1 1 d . . . . .
H9 H 0.3037 0.6002 -0.2138 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1759(3) 0.5718(2) -0.1942(3) 0.0196(9) Uani 1 1 d . . . . .
C11 C 0.1408(3) 0.5532(2) -0.1275(3) 0.0167(9) Uani 1 1 d . . . . .
H11 H 0.0726 0.5468 -0.1416 0.020 Uiso 1 1 calc R U . . .
O2 O 0.1051(2) 0.57538(15) -0.27448(19) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.1346(3) 0.6055(2) -0.3434(3) 0.0248(10) Uani 1 1 d . . . . .
H14A H 0.1838 0.5692 -0.3518 0.030 Uiso 1 1 calc R U . . .
H14B H 0.1638 0.6595 -0.3292 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0448(3) 0.6090(2) -0.4232(3) 0.0253(10) Uani 1 1 d . . . . .
C16 C -0.0246(3) 0.6126(3) -0.4879(3) 0.0312(11) Uani 1 1 d . . . . .
H16 H -0.0797 0.6155 -0.5392 0.037 Uiso 1 1 calc R U . . .
O1 O 0.49322(19) 0.50372(15) 0.33238(19) 0.0227(7) Uani 1 1 d . . . . .
C18 C 0.5956(3) 0.4811(2) 0.3745(3) 0.0252(10) Uani 1 1 d . . . . .
H18A H 0.6134 0.4853 0.4368 0.030 Uiso 1 1 calc R U . . .
H18B H 0.6373 0.5190 0.3576 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6152(3) 0.3968(2) 0.3522(3) 0.0241(10) Uani 1 1 d . . . . .
C20 C 0.6312(3) 0.3303(3) 0.3340(3) 0.0297(11) Uani 1 1 d . . . . .
H20 H 0.6438 0.2775 0.3196 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0859(3) 0.3328(2) 0.1190(3) 0.0143(8) Uani 1 1 d . . . . .
C22 C 0.1054(3) 0.3696(2) 0.1995(3) 0.0181(9) Uani 1 1 d . . . . .
H22 H 0.1366 0.4205 0.2106 0.022 Uiso 1 1 calc R U . . .
C23 C 0.0792(3) 0.3321(2) 0.2632(3) 0.0224(10) Uani 1 1 d . . . . .
H23 H 0.0945 0.3568 0.3171 0.027 Uiso 1 1 calc R U . . .
C24 C 0.0304(3) 0.2578(2) 0.2465(3) 0.0279(11) Uani 1 1 d . . . . .
H24 H 0.0114 0.2328 0.2887 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0099(3) 0.2208(2) 0.1671(3) 0.0289(11) Uani 1 1 d . . . . .
H25 H -0.0231 0.1707 0.1559 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0378(3) 0.2572(2) 0.1035(3) 0.0214(10) Uani 1 1 d . . . . .
H26 H 0.0244 0.2312 0.0505 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2450(3) 0.34264(19) 0.0525(3) 0.0121(8) Uani 1 1 d . . . . .
C28 C 0.2774(3) 0.3381(2) -0.0176(3) 0.0181(9) Uani 1 1 d . . . . .
H28 H 0.2347 0.3538 -0.0726 0.022 Uiso 1 1 calc R U . . .
C29 C 0.3729(3) 0.3104(2) -0.0059(3) 0.0209(10) Uani 1 1 d . . . . .
H29 H 0.3933 0.3064 -0.0531 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4370(3) 0.2889(2) 0.0757(3) 0.0228(10) Uani 1 1 d . . . . .
H30 H 0.5008 0.2704 0.0835 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4069(3) 0.2949(2) 0.1456(3) 0.0197(9) Uani 1 1 d . . . . .
H31 H 0.4510 0.2813 0.2007 0.024 Uiso 1 1 calc R U . . .
C32 C 0.3113(3) 0.3211(2) 0.1345(3) 0.0176(9) Uani 1 1 d . . . . .
H32 H 0.2914 0.3243 0.1820 0.021 Uiso 1 1 calc R U . . .
C33 C 0.1412(3) 0.7271(2) 0.0910(2) 0.0128(8) Uani 1 1 d . . . . .
C34 C 0.1178(3) 0.8001(2) 0.1236(3) 0.0190(9) Uani 1 1 d . . . . .
H34 H 0.0788 0.7990 0.1579 0.023 Uiso 1 1 calc R U . . .
C35 C 0.1527(3) 0.8739(2) 0.1049(3) 0.0241(10) Uani 1 1 d . . . . .
H35 H 0.1367 0.9223 0.1264 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2114(3) 0.8764(2) 0.0542(3) 0.0247(10) Uani 1 1 d . . . . .
H36 H 0.2348 0.9264 0.0425 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2352(3) 0.8054(2) 0.0211(3) 0.0258(11) Uani 1 1 d . . . . .
H37 H 0.2740 0.8070 -0.0133 0.031 Uiso 1 1 calc R U . . .
C38 C 0.2001(3) 0.7310(2) 0.0401(3) 0.0196(9) Uani 1 1 d . . . . .
H38 H 0.2164 0.6828 0.0183 0.024 Uiso 1 1 calc R U . . .
C39 C 0.1252(3) 0.61993(19) 0.2235(3) 0.0135(8) Uani 1 1 d . . . . .
C40 C 0.0622(3) 0.5859(2) 0.2622(3) 0.0180(9) Uani 1 1 d . . . . .
H40 H -0.0029 0.5720 0.2282 0.022 Uiso 1 1 calc R U . . .
C41 C 0.0960(3) 0.5728(2) 0.3509(3) 0.0212(10) Uani 1 1 d . . . . .
H41 H 0.0535 0.5496 0.3756 0.025 Uiso 1 1 calc R U . . .
C42 C 0.1915(3) 0.5936(2) 0.4030(3) 0.0229(10) Uani 1 1 d . . . . .
H42 H 0.2135 0.5854 0.4626 0.027 Uiso 1 1 calc R U . . .
C43 C 0.2546(3) 0.6270(2) 0.3650(3) 0.0217(10) Uani 1 1 d . . . . .
H43 H 0.3198 0.6402 0.3994 0.026 Uiso 1 1 calc R U . . .
C44 C 0.2214(3) 0.6411(2) 0.2760(3) 0.0177(9) Uani 1 1 d . . . . .
H44 H 0.2640 0.6648 0.2517 0.021 Uiso 1 1 calc R U . . .
C45 C 0.0453(3) 0.3495(2) -0.0681(3) 0.0137(8) Uani 1 1 d . . . . .
H45A H 0.0708 0.3723 -0.1101 0.016 Uiso 1 1 calc R U . . .
H45B H 0.0534 0.2906 -0.0686 0.016 Uiso 1 1 calc R U . . .
Cu1 Cu 0.15075(3) 0.52307(2) 0.05496(3) 0.01400(13) Uani 1 1 d . . . . .
F1 F 0.66359(19) 0.14414(16) 0.26786(18) 0.0439(7) Uani 1 1 d . . . . .
F2 F 0.6849(2) 0.21306(15) 0.15844(19) 0.0485(8) Uani 1 1 d . . . . .
F3 F 0.81887(18) 0.17978(15) 0.27648(18) 0.0449(7) Uani 1 1 d . . . . .
F4 F 0.73431(19) 0.08225(14) 0.1812(2) 0.0471(8) Uani 1 1 d . . . . .
N1 N 0.1996(2) 0.54430(16) -0.0462(2) 0.0153(7) Uani 1 1 d . . . . .
N2 N 0.3060(2) 0.52899(16) 0.1209(2) 0.0157(7) Uani 1 1 d . . . . .
P2 P 0.12365(7) 0.38754(5) 0.04014(7) 0.0129(2) Uani 1 1 d . . . . .
P3 P 0.08904(7) 0.62814(5) 0.10512(7) 0.0123(2) 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
B1 F1 1.379(5) . ?
B1 F3 1.382(5) . ?
B1 F2 1.383(5) . ?
B1 F4 1.386(5) . ?
C1 N2 1.354(5) . ?
C1 C2 1.391(5) . ?
C1 C7 1.490(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.375(5) . ?
C4 O1 1.381(5) . ?
C4 C5 1.383(5) . ?
C5 N2 1.335(5) . ?
C7 N1 1.359(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.380(6) . ?
C9 C10 1.389(5) . ?
C10 O2 1.353(5) . ?
C10 C11 1.401(5) . ?
C11 N1 1.313(5) . ?
O2 C14 1.439(4) . ?
C14 C15 1.478(6) . ?
C15 C16 1.172(6) . ?
O1 C18 1.432(4) . ?
C18 C19 1.480(5) . ?
C19 C20 1.172(5) . ?
C21 C26 1.393(5) . ?
C21 C22 1.394(5) . ?
C21 P2 1.818(4) . ?
C22 C23 1.384(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.379(6) . ?
C25 C26 1.387(5) . ?
C27 C32 1.392(5) . ?
C27 C28 1.399(5) . ?
C27 P2 1.836(4) . ?
C28 C29 1.393(5) . ?
C29 C30 1.377(6) . ?
C30 C31 1.377(5) . ?
C31 C32 1.388(5) . ?
C33 C38 1.395(5) . ?
C33 C34 1.399(5) . ?
C33 P3 1.832(3) . ?
C34 C35 1.384(5) . ?
C35 C36 1.388(5) . ?
C36 C37 1.378(5) . ?
C37 C38 1.395(5) . ?
C39 C44 1.386(5) . ?
C39 C40 1.401(5) . ?
C39 P3 1.840(4) . ?
C40 C41 1.385(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.393(5) . ?
C45 P3 1.841(4) 3_565 ?
C45 P2 1.845(4) . ?
Cu1 N1 2.064(3) . ?
Cu1 N2 2.105(3) . ?
Cu1 P3 2.2260(10) . ?
Cu1 P2 2.2466(10) . ?
P3 C45 1.841(4) 3_565 ?

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
F1 B1 F3 110.1(4) . . ?
F1 B1 F2 108.7(3) . . ?
F3 B1 F2 109.7(4) . . ?
F1 B1 F4 110.6(3) . . ?
F3 B1 F4 109.7(3) . . ?
F2 B1 F4 108.1(4) . . ?
N2 C1 C2 120.4(4) . . ?
N2 C1 C7 114.8(3) . . ?
C2 C1 C7 124.8(4) . . ?
C3 C2 C1 120.8(4) . . ?
C4 C3 C2 117.9(4) . . ?
C3 C4 O1 126.4(4) . . ?
C3 C4 C5 119.0(4) . . ?
O1 C4 C5 114.5(4) . . ?
N2 C5 C4 123.4(4) . . ?
N1 C7 C8 119.7(4) . . ?
N1 C7 C1 115.5(4) . . ?
C8 C7 C1 124.8(4) . . ?
C9 C8 C7 121.7(4) . . ?
C8 C9 C10 117.7(4) . . ?
O2 C10 C9 126.8(4) . . ?
O2 C10 C11 115.1(3) . . ?
C9 C10 C11 118.1(4) . . ?
N1 C11 C10 123.2(3) . . ?
C10 O2 C14 117.4(3) . . ?
O2 C14 C15 107.9(3) . . ?
C16 C15 C14 177.9(5) . . ?
C4 O1 C18 118.6(3) . . ?
O1 C18 C19 111.9(3) . . ?
C20 C19 C18 179.4(5) . . ?
C26 C21 C22 118.3(4) . . ?
C26 C21 P2 124.1(3) . . ?
C22 C21 P2 117.6(3) . . ?
C23 C22 C21 121.3(4) . . ?
C24 C23 C22 119.8(4) . . ?
C25 C24 C23 119.7(4) . . ?
C24 C25 C26 120.9(4) . . ?
C25 C26 C21 120.1(4) . . ?
C32 C27 C28 118.5(3) . . ?
C32 C27 P2 120.0(3) . . ?
C28 C27 P2 121.0(3) . . ?
C29 C28 C27 120.5(4) . . ?
C30 C29 C28 119.9(4) . . ?
C31 C30 C29 120.1(4) . . ?
C30 C31 C32 120.4(4) . . ?
C31 C32 C27 120.4(4) . . ?
C38 C33 C34 118.4(3) . . ?
C38 C33 P3 118.9(3) . . ?
C34 C33 P3 122.5(3) . . ?
C35 C34 C33 120.0(4) . . ?
C34 C35 C36 120.7(3) . . ?
C37 C36 C35 120.4(4) . . ?
C36 C37 C38 118.9(4) . . ?
C33 C38 C37 121.6(3) . . ?
C44 C39 C40 118.5(4) . . ?
C44 C39 P3 119.0(3) . . ?
C40 C39 P3 122.3(3) . . ?
C41 C40 C39 120.4(4) . . ?
C42 C41 C40 121.1(4) . . ?
C41 C42 C43 118.8(4) . . ?
C42 C43 C44 120.8(4) . . ?
C39 C44 C43 120.4(4) . . ?
P3 C45 P2 117.20(19) 3_565 . ?
N1 Cu1 N2 78.75(13) . . ?
N1 Cu1 P3 118.06(8) . . ?
N2 Cu1 P3 105.22(8) . . ?
N1 Cu1 P2 100.00(8) . . ?
N2 Cu1 P2 102.23(8) . . ?
P3 Cu1 P2 136.39(4) . . ?
C11 N1 C7 119.6(4) . . ?
C11 N1 Cu1 124.5(3) . . ?
C7 N1 Cu1 115.8(3) . . ?
C5 N2 C1 118.4(3) . . ?
C5 N2 Cu1 126.4(3) . . ?
C1 N2 Cu1 115.1(3) . . ?
C21 P2 C27 103.95(16) . . ?
C21 P2 C45 107.11(17) . . ?
C27 P2 C45 101.40(16) . . ?
C21 P2 Cu1 119.45(13) . . ?
C27 P2 Cu1 105.13(11) . . ?
C45 P2 Cu1 117.31(12) . . ?
C33 P3 C39 103.18(17) . . ?
C33 P3 C45 102.22(15) . 3_565 ?
C39 P3 C45 103.23(17) . 3_565 ?
C33 P3 Cu1 113.36(12) . . ?
C39 P3 Cu1 110.02(11) . . ?
C45 P3 Cu1 122.73(12) 3_565 . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_10-2
_database_code_depnum_ccdc_archive 'CCDC 2070930'
loop_
_audit_author_name
_audit_author_address
JXF
;HUBEI UNIVERSITY 
China
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_audit_creation_date             2021-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H37 B Cu F4 N2 O2 P2[+ solvent]'
_chemical_formula_sum            'C39 H37 Cu N2 O2 P2, B F4[+ solvent]'
_chemical_formula_weight         778.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   11.4331(7)
_cell_length_b                   13.4144(11)
_cell_length_c                   14.0165(10)
_cell_angle_alpha                63.396(8)
_cell_angle_beta                 81.393(6)
_cell_angle_gamma                67.809(7)
_cell_volume                     1779.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.6610
_cell_measurement_theta_min      2.9040
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             802.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.8310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14006
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.8310
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.8310
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  38.00   1.00    4.00    --   11.90 -57.00 -60.00   94
  2  ω    -16.00  78.00   1.00    4.00    --   11.90  77.00-150.00   94
  3  ω    -14.00  83.00   1.00    4.00    --   11.90  57.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0486342000
_diffrn_orient_matrix_UB_12      0.0086034000
_diffrn_orient_matrix_UB_13      -0.0372866000
_diffrn_orient_matrix_UB_21      0.0187135000
_diffrn_orient_matrix_UB_22      0.0261655000
_diffrn_orient_matrix_UB_23      0.0264291000
_diffrn_orient_matrix_UB_31      0.0421454000
_diffrn_orient_matrix_UB_32      -0.0568446000
_diffrn_orient_matrix_UB_33      0.0334101000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              18
_reflns_limit_k_min              -15
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6632
_reflns_number_total             8255
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.8138
_refine_diff_density_min         -1.0665
_refine_diff_density_rms         0.1334
_refine_ls_d_res_high            0.7210
_refine_ls_d_res_low             9.5587
_refine_ls_goodness_of_fit_ref   1.0437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.0437
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+2.8425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1691
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C31(H31a,H31b), C33(H33a,H33b), C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C39(H39), C38(H38), C37(H37), C36(H36), C25(H25), C30(H30),
 C29(H29), C28(H28), C27(H27), C14(H14), C15(H15), C16(H16), C018(H018),
 C17(H17), C24(H24), C23(H23), C22(H22), C21(H21), C20(H20), C11(H11), C9(H9),
 C8(H8), C3(H3), C2(H2), C1(H1a), C12(H12)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2a)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Cu1 Cu 0.69494(4) 0.36400(3) 0.73212(3) 0.01654(13) Uani 1.000000 .
P2 P 0.89729(8) 0.28813(7) 0.78873(6) 0.01732(19) Uani 1.000000 .
P1 P 0.59548(8) 0.26345(7) 0.86936(6) 0.01766(19) Uani 1.000000 .
F004 F 1.1035(3) 0.0663(2) 0.1451(2) 0.0495(7) Uani 1.000000 .
N1 N 0.6253(3) 0.5450(2) 0.6393(2) 0.0184(6) Uani 1.000000 .
N2 N 0.6959(3) 0.3654(2) 0.5845(2) 0.0174(5) Uani 1.000000 .
F007 F 0.9677(3) 0.2028(2) 0.1994(3) 0.0617(9) Uani 1.000000 .
O1 O 0.7780(3) 0.1868(3) 0.3411(2) 0.0409(7) Uani 1.000000 .
F009 F 1.1745(3) 0.1796(3) 0.1848(3) 0.0665(9) Uani 1.000000 .
C7 C 0.6111(3) 0.5753(3) 0.5345(2) 0.0171(6) Uani 1.000000 .
F00B F 1.1103(4) 0.0361(3) 0.3157(2) 0.0737(10) Uani 1.000000 .
C6 C 0.6593(3) 0.4754(3) 0.5034(2) 0.0172(6) Uani 1.000000 .
C18 C 0.5135(3) 0.1848(3) 0.8423(2) 0.0188(6) Uani 1.000000 .
C35 C 1.0091(3) 0.2482(3) 0.6933(3) 0.0216(7) Uani 1.000000 .
C3 C 0.7444(3) 0.2714(3) 0.5614(3) 0.0222(7) Uani 1.000000 .
C8 C 0.5583(3) 0.6938(3) 0.4615(3) 0.0230(7) Uani 1.000000 .
C26 C 0.9570(3) 0.3783(3) 0.8199(3) 0.0201(7) Uani 1.000000 .
C11 C 0.5914(3) 0.6336(3) 0.6699(3) 0.0208(7) Uani 1.000000 .
C19 C 0.4783(3) 0.3470(3) 0.9349(2) 0.0192(6) Uani 1.000000 .
C32 C 0.8233(3) 0.1626(3) 0.9938(3) 0.0227(7) Uani 1.000000 .
C17 C 0.3824(3) 0.2165(3) 0.8439(3) 0.0227(7) Uani 1.000000 .
C10 C 0.5399(3) 0.7531(3) 0.6019(3) 0.0246(7) Uani 1.000000 .
C36 C 1.0633(4) 0.3281(3) 0.6182(3) 0.0285(8) Uani 1.000000 .
C31 C 0.9255(3) 0.1500(3) 0.9107(3) 0.0215(7) Uani 1.000000 .
C5 C 0.7612(4) 0.2805(3) 0.4580(3) 0.0252(7) Uani 1.000000 .
C21 C 0.3362(4) 0.3610(4) 1.0774(3) 0.0278(8) Uani 1.000000 .
C27 C 1.0351(3) 0.3335(3) 0.9077(3) 0.0256(7) Uani 1.000000 .
C25 C 0.9202(4) 0.4991(3) 0.7528(3) 0.0272(8) Uani 1.000000 .
C33 C 0.7070(3) 0.1402(3) 0.9782(3) 0.0255(7) Uani 1.000000 .
C2 C 0.7239(4) 0.3935(3) 0.3758(3) 0.0286(8) Uani 1.000000 .
C20 C 0.4258(3) 0.2924(3) 1.0328(3) 0.0250(7) Uani 1.000000 .
C9 C 0.5228(4) 0.7825(3) 0.4956(3) 0.0271(8) Uani 1.000000 .
C22 C 0.2971(4) 0.4843(4) 1.0267(3) 0.0305(8) Uani 1.000000 .
C24 C 0.4362(4) 0.4706(3) 0.8843(3) 0.0271(8) Uani 1.000000 .
C14 C 0.5857(4) 0.0952(3) 0.8107(3) 0.0270(8) Uani 1.000000 .
C1 C 0.6723(4) 0.4915(3) 0.3980(3) 0.0264(8) Uani 1.000000 .
C28 C 1.0774(4) 0.4088(4) 0.9250(3) 0.0316(8) Uani 1.000000 .
C29 C 1.0427(4) 0.5277(4) 0.8558(3) 0.0346(9) Uani 1.000000 .
C34 C 1.0297(4) 0.1428(3) 0.6857(3) 0.0312(8) Uani 1.000000 .
C15 C 0.5280(4) 0.0378(3) 0.7820(3) 0.0307(9) Uani 1.000000 .
C30 C 0.9647(4) 0.5734(3) 0.7700(3) 0.0326(9) Uani 1.000000 .
C16 C 0.3973(4) 0.0713(3) 0.7821(3) 0.0313(9) Uani 1.000000 .
C37 C 1.1362(4) 0.3020(4) 0.5380(3) 0.0364(9) Uani 1.000000 .
C018 C 0.3251(4) 0.1596(3) 0.8135(3) 0.0297(8) Uani 1.000000 .
C23 C 0.3467(4) 0.5386(4) 0.9296(3) 0.0342(9) Uani 1.000000 .
C4 C 0.8201(5) 0.1696(4) 0.4395(3) 0.0375(10) Uani 1.000000 .
O2 O 0.3999(5) 0.9383(4) 0.6020(4) 0.0839(14) Uani 1.000000 .
C38 C 1.1558(4) 0.1977(4) 0.5313(3) 0.0422(11) Uani 1.000000 .
C12 C 0.5066(4) 0.8461(3) 0.6435(3) 0.0366(10) Uani 1.000000 .
C39 C 1.1025(4) 0.1185(4) 0.6049(4) 0.0409(10) Uani 1.000000 .
B B 1.0917(5) 0.1208(4) 0.2114(4) 0.0394(11) Uani 1.000000 .
H34 H 0.9944(4) 0.0883(3) 0.7353(3) 0.0374(10) Uiso 1.000000 R
H39 H 1.1152(4) 0.0480(4) 0.6006(4) 0.0490(12) Uiso 1.000000 R
H38 H 1.2048(4) 0.1809(4) 0.4775(3) 0.0507(13) Uiso 1.000000 R
H37 H 1.1722(4) 0.3558(4) 0.4882(3) 0.0437(11) Uiso 1.000000 R
H36 H 1.0506(4) 0.3991(3) 0.6216(3) 0.0342(9) Uiso 1.000000 R
H25 H 0.8651(4) 0.5309(3) 0.6955(3) 0.0326(9) Uiso 1.000000 R
H30 H 0.9413(4) 0.6538(3) 0.7232(3) 0.0391(10) Uiso 1.000000 R
H29 H 1.0725(4) 0.5770(4) 0.8675(3) 0.0415(11) Uiso 1.000000 R
H28 H 1.1295(4) 0.3785(4) 0.9839(3) 0.0379(10) Uiso 1.000000 R
H27 H 1.0592(3) 0.2532(3) 0.9548(3) 0.0308(9) Uiso 1.000000 R
H14 H 0.6732(4) 0.0735(3) 0.8089(3) 0.0324(9) Uiso 1.000000 R
H15 H 0.5770(4) -0.0232(3) 0.7626(3) 0.0369(10) Uiso 1.000000 R
H16 H 0.3586(4) 0.0343(3) 0.7610(3) 0.0375(10) Uiso 1.000000 R
H018 H 0.2376(4) 0.1815(3) 0.8144(3) 0.0357(10) Uiso 1.000000 R
H17 H 0.3330(3) 0.2758(3) 0.8654(3) 0.0273(8) Uiso 1.000000 R
H24 H 0.4690(4) 0.5082(3) 0.8186(3) 0.0325(9) Uiso 1.000000 R
H23 H 0.3199(4) 0.6212(4) 0.8946(3) 0.0411(11) Uiso 1.000000 R
H22 H 0.2378(4) 0.5299(4) 1.0580(3) 0.0366(10) Uiso 1.000000 R
H21 H 0.3014(4) 0.3242(4) 1.1422(3) 0.0333(9) Uiso 1.000000 R
H20 H 0.4515(3) 0.2098(3) 1.0676(3) 0.0300(9) Uiso 1.000000 R
H11 H 0.6033(3) 0.6132(3) 0.7414(3) 0.0249(8) Uiso 1.000000 R
H9 H 0.4875(4) 0.8618(3) 0.4474(3) 0.0325(9) Uiso 1.000000 R
H8 H 0.5471(3) 0.7128(3) 0.3902(3) 0.0276(8) Uiso 1.000000 R
H3 H 0.7682(3) 0.1958(3) 0.6177(3) 0.0266(8) Uiso 1.000000 R
H2 H 0.7336(4) 0.4035(3) 0.3053(3) 0.0343(10) Uiso 1.000000 R
H1a H 0.6463(4) 0.5678(3) 0.3427(3) 0.0317(9) Uiso 1.000000 R
H32a H 0.8595(3) 0.1067(3) 1.0646(3) 0.0272(8) Uiso 1.000000 R
H32b H 0.7969(3) 0.2423(3) 0.9895(3) 0.0272(8) Uiso 1.000000 R
H31a H 0.9273(3) 0.0872(3) 0.8932(3) 0.0258(8) Uiso 1.000000 R
H31b H 1.0075(3) 0.1270(3) 0.9414(3) 0.0258(8) Uiso 1.000000 R
H33a H 0.6615(3) 0.1226(3) 1.0445(3) 0.0306(9) Uiso 1.000000 R
H33b H 0.7358(3) 0.0699(3) 0.9646(3) 0.0306(9) Uiso 1.000000 R
H4a H 0.7988(5) 0.1049(4) 0.4974(3) 0.0450(12) Uiso 1.000000 R
H4b H 0.9113(5) 0.1472(4) 0.4395(3) 0.0450(12) Uiso 1.000000 R
H12 H 0.5564(4) 0.8398(3) 0.6941(3) 0.0439(11) Uiso 1.000000 R
H1 H 0.833(2) 0.196(5) 0.2966(13) 0.0614(11) Uiso 1.000000 GR
H2a H 0.3394(8) 0.921(3) 0.634(5) 0.126(2) Uiso 1.000000 GR


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 2.2506(9) . ?
Cu1 P1 2.2345(9) . ?
Cu1 N1 2.060(3) . ?
Cu1 N2 2.059(3) . ?
P2 C35 1.824(3) . ?
P2 C26 1.818(3) . ?
P2 C31 1.827(3) . ?
P1 C18 1.830(3) . ?
P1 C19 1.821(3) . ?
P1 C33 1.849(3) . ?
F004 B 1.383(6) . ?
N1 C7 1.354(4) . ?
N1 C11 1.344(4) . ?
N2 C6 1.348(4) . ?
N2 C3 1.336(4) . ?
F007 B 1.406(6) . ?
O1 C4 1.420(5) . ?
O1 H1 0.8200 . ?
F009 B 1.362(6) . ?
C7 C6 1.479(4) . ?
C7 C8 1.393(4) . ?
F00B B 1.377(6) . ?
C6 C1 1.388(4) . ?
C18 C17 1.394(5) . ?
C18 C14 1.392(5) . ?
C35 C36 1.392(5) . ?
C35 C34 1.392(5) . ?
C3 C5 1.389(5) . ?
C3 H3 0.9300 . ?
C8 C9 1.376(5) . ?
C8 H8 0.9300 . ?
C26 C27 1.391(5) . ?
C26 C25 1.388(5) . ?
C11 C10 1.382(5) . ?
C11 H11 0.9300 . ?
C19 C20 1.401(5) . ?
C19 C24 1.389(5) . ?
C32 C31 1.539(5) . ?
C32 C33 1.535(5) . ?
C32 H32a 0.9700 . ?
C32 H32b 0.9700 . ?
C17 C018 1.395(5) . ?
C17 H17 0.9300 . ?
C10 C9 1.386(5) . ?
C10 C12 1.506(5) . ?
C36 C37 1.390(5) . ?
C36 H36 0.9300 . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C5 C2 1.379(5) . ?
C5 C4 1.507(5) . ?
C21 C20 1.378(5) . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C27 C28 1.391(5) . ?
C27 H27 0.9300 . ?
C25 C30 1.395(5) . ?
C25 H25 0.9300 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C2 C1 1.378(5) . ?
C2 H2 0.9300 . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C22 C23 1.377(6) . ?
C22 H22 0.9300 . ?
C24 C23 1.379(5) . ?
C24 H24 0.9300 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9300 . ?
C1 H1a 0.9300 . ?
C28 C29 1.376(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(6) . ?
C29 H29 0.9300 . ?
C34 C39 1.388(5) . ?
C34 H34 0.9300 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9300 . ?
C30 H30 0.9300 . ?
C16 C018 1.378(6) . ?
C16 H16 0.9300 . ?
C37 C38 1.375(6) . ?
C37 H37 0.9300 . ?
C018 H018 0.9300 . ?
C23 H23 0.9300 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
O2 C12 1.336(6) . ?
O2 H2a 0.8200 . ?
C38 C39 1.373(6) . ?
C38 H38 0.9300 . ?
C12 H12 0.9300 . ?
C39 H39 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 104.96(3) . . ?
N1 Cu1 P2 115.66(8) . . ?
N1 Cu1 P1 125.00(8) . . ?
N2 Cu1 P2 107.44(8) . . ?
N2 Cu1 P1 121.58(8) . . ?
N2 Cu1 N1 80.26(10) . . ?
C35 P2 Cu1 112.78(12) . . ?
C26 P2 Cu1 118.50(11) . . ?
C26 P2 C35 103.93(15) . . ?
C31 P2 Cu1 110.48(12) . . ?
C31 P2 C35 105.30(16) . . ?
C31 P2 C26 104.73(16) . . ?
C18 P1 Cu1 116.19(10) . . ?
C19 P1 Cu1 117.03(11) . . ?
C19 P1 C18 104.18(15) . . ?
C33 P1 Cu1 111.85(12) . . ?
C33 P1 C18 101.56(16) . . ?
C33 P1 C19 104.25(16) . . ?
C7 N1 Cu1 113.9(2) . . ?
C11 N1 Cu1 128.4(2) . . ?
C11 N1 C7 117.7(3) . . ?
C6 N2 Cu1 114.0(2) . . ?
C3 N2 Cu1 126.7(2) . . ?
C3 N2 C6 118.6(3) . . ?
H1 O1 C4 109.5 . . ?
C6 C7 N1 115.5(3) . . ?
C8 C7 N1 121.4(3) . . ?
C8 C7 C6 123.0(3) . . ?
C7 C6 N2 115.8(3) . . ?
C1 C6 N2 121.1(3) . . ?
C1 C6 C7 123.1(3) . . ?
C17 C18 P1 123.0(3) . . ?
C14 C18 P1 117.8(3) . . ?
C14 C18 C17 119.0(3) . . ?
C36 C35 P2 120.9(3) . . ?
C34 C35 P2 120.1(3) . . ?
C34 C35 C36 118.5(3) . . ?
C5 C3 N2 123.6(3) . . ?
H3 C3 N2 118.20(19) . . ?
H3 C3 C5 118.2(2) . . ?
C9 C8 C7 119.5(3) . . ?
H8 C8 C7 120.23(19) . . ?
H8 C8 C9 120.2(2) . . ?
C27 C26 P2 123.8(3) . . ?
C25 C26 P2 117.6(3) . . ?
C25 C26 C27 118.6(3) . . ?
C10 C11 N1 124.2(3) . . ?
H11 C11 N1 117.91(19) . . ?
H11 C11 C10 117.9(2) . . ?
C20 C19 P1 123.0(3) . . ?
C24 C19 P1 118.6(2) . . ?
C24 C19 C20 118.4(3) . . ?
C33 C32 C31 113.2(3) . . ?
H32a C32 C31 108.94(18) . . ?
H32a C32 C33 108.94(17) . . ?
H32b C32 C31 108.94(18) . . ?
H32b C32 C33 108.94(19) . . ?
H32b C32 H32a 107.8 . . ?
C018 C17 C18 120.2(3) . . ?
H17 C17 C18 119.9(2) . . ?
H17 C17 C018 119.9(2) . . ?
C9 C10 C11 117.4(3) . . ?
C12 C10 C11 120.3(3) . . ?
C12 C10 C9 122.3(3) . . ?
C37 C36 C35 120.1(4) . . ?
H36 C36 C35 120.0(2) . . ?
H36 C36 C37 120.0(2) . . ?
C32 C31 P2 112.1(2) . . ?
H31a C31 P2 109.19(11) . . ?
H31a C31 C32 109.19(18) . . ?
H31b C31 P2 109.19(11) . . ?
H31b C31 C32 109.19(18) . . ?
H31b C31 H31a 107.9 . . ?
C2 C5 C3 117.2(3) . . ?
C4 C5 C3 120.0(3) . . ?
C4 C5 C2 122.8(3) . . ?
C22 C21 C20 120.7(3) . . ?
H21 C21 C20 119.6(2) . . ?
H21 C21 C22 119.6(2) . . ?
C28 C27 C26 120.0(3) . . ?
H27 C27 C26 120.0(2) . . ?
H27 C27 C28 120.0(2) . . ?
C30 C25 C26 121.0(4) . . ?
H25 C25 C26 119.5(2) . . ?
H25 C25 C30 119.5(2) . . ?
C32 C33 P1 115.8(2) . . ?
H33a C33 P1 108.34(11) . . ?
H33a C33 C32 108.34(18) . . ?
H33b C33 P1 108.34(12) . . ?
H33b C33 C32 108.34(19) . . ?
H33b C33 H33a 107.4 . . ?
C1 C2 C5 120.1(3) . . ?
H2 C2 C5 120.0(2) . . ?
H2 C2 C1 120.0(2) . . ?
C21 C20 C19 120.1(3) . . ?
H20 C20 C19 120.0(2) . . ?
H20 C20 C21 120.0(2) . . ?
C10 C9 C8 119.7(3) . . ?
H9 C9 C8 120.1(2) . . ?
H9 C9 C10 120.1(2) . . ?
C23 C22 C21 119.5(3) . . ?
H22 C22 C21 120.3(2) . . ?
H22 C22 C23 120.3(2) . . ?
C23 C24 C19 121.1(3) . . ?
H24 C24 C19 119.4(2) . . ?
H24 C24 C23 119.4(2) . . ?
C15 C14 C18 120.4(4) . . ?
H14 C14 C18 119.8(2) . . ?
H14 C14 C15 119.8(2) . . ?
C2 C1 C6 119.4(3) . . ?
H1a C1 C6 120.3(2) . . ?
H1a C1 C2 120.3(2) . . ?
C29 C28 C27 120.6(4) . . ?
H28 C28 C27 119.7(2) . . ?
H28 C28 C29 119.7(2) . . ?
C30 C29 C28 120.2(4) . . ?
H29 C29 C28 119.9(2) . . ?
H29 C29 C30 119.9(2) . . ?
C39 C34 C35 120.6(4) . . ?
H34 C34 C35 119.7(2) . . ?
H34 C34 C39 119.7(2) . . ?
C16 C15 C14 120.2(3) . . ?
H15 C15 C14 119.9(2) . . ?
H15 C15 C16 119.9(2) . . ?
C29 C30 C25 119.7(4) . . ?
H30 C30 C25 120.1(2) . . ?
H30 C30 C29 120.1(2) . . ?
C018 C16 C15 119.7(4) . . ?
H16 C16 C15 120.2(2) . . ?
H16 C16 C018 120.2(2) . . ?
C38 C37 C36 120.9(4) . . ?
H37 C37 C36 119.6(2) . . ?
H37 C37 C38 119.6(2) . . ?
C16 C018 C17 120.4(4) . . ?
H018 C018 C17 119.8(2) . . ?
H018 C018 C16 119.8(2) . . ?
C24 C23 C22 120.1(4) . . ?
H23 C23 C22 119.9(2) . . ?
H23 C23 C24 119.9(2) . . ?
C5 C4 O1 111.7(3) . . ?
H4a C4 O1 109.3(2) . . ?
H4a C4 C5 109.3(2) . . ?
H4b C4 O1 109.3(2) . . ?
H4b C4 C5 109.3(2) . . ?
H4b C4 H4a 107.9 . . ?
H2a O2 C12 109.5 . . ?
C39 C38 C37 119.4(4) . . ?
H38 C38 C37 120.3(2) . . ?
H38 C38 C39 120.3(3) . . ?
O2 C12 C10 114.7(4) . . ?
H12 C12 C10 122.7(2) . . ?
H12 C12 O2 122.7(3) . . ?
C38 C39 C34 120.5(4) . . ?
H39 C39 C34 119.7(2) . . ?
H39 C39 C38 119.7(3) . . ?
F007 B F004 108.0(4) . . ?
F009 B F004 110.8(4) . . ?
F009 B F007 109.1(3) . . ?
F00B B F004 109.1(3) . . ?
F00B B F007 108.4(4) . . ?
F00B B F009 111.3(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 N1 C7 C6 -5.8(2) . . . . ?
Cu1 N1 C7 C8 176.3(2) . . . . ?
Cu1 N1 C11 C10 -176.9(3) . . . . ?
Cu1 N2 C6 C7 -6.8(2) . . . . ?
Cu1 N2 C6 C1 170.5(2) . . . . ?
Cu1 N2 C3 C5 -168.6(3) . . . . ?
P2 C35 C36 C37 -172.2(3) . . . . ?
P2 C35 C34 C39 172.1(3) . . . . ?
P2 C26 C27 C28 179.4(3) . . . . ?
P2 C26 C25 C30 -178.4(3) . . . . ?
P2 C31 C32 C33 86.0(2) . . . . ?
P1 C18 C17 C018 174.4(3) . . . . ?
P1 C18 C14 C15 -175.6(3) . . . . ?
P1 C19 C20 C21 -179.1(3) . . . . ?
P1 C19 C24 C23 179.4(3) . . . . ?
P1 C33 C32 C31 -77.4(3) . . . . ?
N1 C7 C6 N2 8.5(3) . . . . ?
N1 C7 C6 C1 -168.7(3) . . . . ?
N1 C7 C8 C9 1.8(4) . . . . ?
N1 C11 C10 C9 -0.1(4) . . . . ?
N1 C11 C10 C12 -179.1(4) . . . . ?
N2 C6 C7 C8 -173.6(3) . . . . ?
N2 C6 C1 C2 -0.3(4) . . . . ?
N2 C3 C5 C2 -0.7(4) . . . . ?
N2 C3 C5 C4 178.2(4) . . . . ?
O1 C4 C5 C3 152.2(3) . . . . ?
O1 C4 C5 C2 -28.9(5) . . . . ?
C7 C6 C1 C2 176.8(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C6 C1 C2 C5 0.6(4) . . . . ?
C18 C17 C018 C16 0.3(4) . . . . ?
C18 C14 C15 C16 1.5(4) . . . . ?
C35 C36 C37 C38 0.1(5) . . . . ?
C35 C34 C39 C38 0.3(5) . . . . ?
C3 C5 C2 C1 -0.1(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C8 C9 C10 C12 178.1(4) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
C26 C25 C30 C29 -1.9(4) . . . . ?
C11 C10 C12 O2 -141.4(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C19 C24 C23 C22 -0.2(5) . . . . ?
C17 C018 C16 C15 0.8(4) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C25 C30 C29 C28 0.0(5) . . . . ?
C14 C15 C16 C018 -1.7(4) . . . . ?
C34 C39 C38 C37 -0.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.328 0.813 0.825 7.3 0.3 ?
2 0.672 0.187 0.175 7.3 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# 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_9-2
_database_code_depnum_ccdc_archive 'CCDC 2070931'
loop_
_audit_author_name
_audit_author_address
JXF
;Hubei university
China
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C38 H35 Cu N2 O2 P2), 2(B F4), C4 H9 O [+solvent]'
_chemical_formula_sum            'C80 H79 B2 Cu2 F8 N4 O5 P4[+ solvent]'
_chemical_formula_weight         1601.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      2
_cell_length_a                   11.6111(4)
_cell_length_b                   14.5775(4)
_cell_length_c                   23.4859(7)
_cell_angle_alpha                80.009(2)
_cell_angle_beta                 88.285(3)
_cell_angle_gamma                84.684(3)
_cell_volume                     3897.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10562
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1710
_cell_measurement_theta_min      2.4370
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1654.0
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.8329
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36437
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.8329
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.8329
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  32.00   1.00    6.00    --   11.90 -19.00   0.00   98
  2  ω     -6.00  23.00   1.00    6.00    --  -11.27 -99.00 -30.00   29
  3  ω    -15.00  28.00   1.00    6.00    --  -11.27-103.00-178.00   43
  4  ω    -26.00   1.00   1.00    6.00    --   11.90 -38.00-180.00   27
  5  ω     -9.00  86.00   1.00    6.00    --   11.90  38.00-180.00   95
  6  ω     41.00  91.00   1.00    6.00    --   11.90-178.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0365215000
_diffrn_orient_matrix_UB_12      0.0187046000
_diffrn_orient_matrix_UB_13      0.0179146000
_diffrn_orient_matrix_UB_21      -0.0396725000
_diffrn_orient_matrix_UB_22      -0.0091826000
_diffrn_orient_matrix_UB_23      0.0234093000
_diffrn_orient_matrix_UB_31      0.0292760000
_diffrn_orient_matrix_UB_32      -0.0450138000
_diffrn_orient_matrix_UB_33      0.0084658000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                13355
_reflns_number_total             18215
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.7939
_refine_diff_density_min         -2.2297
_refine_diff_density_rms         0.1336
_refine_ls_d_res_high            0.7199
_refine_ls_d_res_low             10.3992
_refine_ls_goodness_of_fit_ref   1.0345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    147
_refine_ls_number_parameters     952
_refine_ls_number_reflns         18215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.0345
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+6.9772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1723
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C014(H01f,H01g), C016(H01a,H01b), C019(H01h,H01j), C01J(H01d,H01e), C02B(H02a,
 H02b), C02I(H02m,H02p), C02S(H02q,H02r)
2.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C011(H011), C015(H015), C018(H018), C01A(H01k), C01B(H01c),
 C01C(H01l), C01E(H01m), C01F(H01o), C01H(H01r), C01I(H01I), C01K(H01s),
 C01L(H01u), C01M(H01v), C01N(H01N), C01O(H01w), C01P(H01P), C01Q(H01Q),
 C01R(H01x), C01T(H01T), C01U(H01y), C01V(H01), C01W(H1), C01X(H6), C01Y(H7),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02d),
 C02C(H02C), C02D(H02f), C02E(H02E), C02F(H02g), C02G(H02i), C02H(H02H),
 C02J(H02J), C02K(H02K), C02L(H02L), C02N(H02N), C02O(H02O), C02X(H02y)
2.c Idealised Me refined as rotating group:
 C02V(H02s,H02t,H02u), C02W(H02v,H02w,H02x)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O2(H2), O3(H3), O4(H4)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Cu01 Cu 0.62245(3) 0.68614(2) 1.046350(16) 0.01617(10) Uani 1.000000 .
Cu02 Cu 0.39007(3) 0.80793(3) 0.448736(16) 0.01651(10) Uani 1.000000 .
P003 P 0.47337(7) 0.78579(5) 1.06680(3) 0.01548(17) Uani 1.000000 .
P15 P 0.74920(7) 0.79232(5) 1.05163(3) 0.01532(17) Uani 1.000000 .
P005 P 0.54530(7) 0.71535(5) 0.42776(3) 0.01643(17) Uani 1.000000 .
P006 P 0.27129(7) 0.69683(6) 0.44202(3) 0.01622(17) Uani 1.000000 .
F12 F 0.5897(2) 1.14771(16) 1.19388(11) 0.0431(6) Uani 1.000000 .
F13 F 0.4935(3) 1.03238(17) 1.24719(10) 0.0502(7) Uani 1.000000 .
F14 F 0.5733(3) 1.01235(16) 1.16128(10) 0.0522(7) Uani 1.000000 .
N7 N 0.6174(2) 0.62150(18) 0.97610(11) 0.0174(5) Uani 1.000000 .
N9 N 0.4004(2) 0.86369(18) 0.52165(11) 0.0180(6) Uani 1.000000 .
N8 N 0.3380(2) 0.94311(18) 0.41679(11) 0.0174(5) Uani 1.000000 .
N6 N 0.6555(2) 0.55144(18) 1.08651(11) 0.0181(6) Uani 1.000000 .
O5 O 0.6115(3) 0.6060(2) 0.77160(11) 0.0430(8) Uani 1.000000 .
H5 H 0.6779(10) 0.582(3) 0.7691(17) 0.0645(12) Uiso 1.000000 GR
O2 O 0.5228(4) 0.7115(2) 0.66909(12) 0.0576(10) Uani 1.000000 .
H2 H 0.546(5) 0.6799(14) 0.6996(6) 0.0864(15) Uiso 1.000000 GR
C00G C 0.6419(3) 0.5277(2) 0.98875(13) 0.0176(6) Uani 1.000000 .
F11 F 0.4177(3) 1.1158(2) 1.16566(17) 0.0828(11) Uani 1.000000 .
F00I F 1.0216(3) 0.5453(3) 0.74590(14) 0.0846(11) Uani 1.000000 .
C00J C 0.3452(3) 0.8084(2) 1.02134(13) 0.0174(6) Uani 1.000000 .
C00K C 0.4138(3) 0.7784(2) 1.13991(13) 0.0197(7) Uani 1.000000 .
C00L C 0.3298(3) 1.0005(2) 0.45654(14) 0.0181(6) Uani 1.000000 .
C00M C 0.6058(3) 0.7225(2) 0.35490(13) 0.0186(6) Uani 1.000000 .
C00N C 0.4411(3) 0.8589(2) 0.62200(14) 0.0214(7) Uani 1.000000 .
C00O C 0.4365(3) 0.8174(2) 0.57358(14) 0.0208(7) Uani 1.000000 .
H00O H 0.4597(3) 0.7539(2) 0.57708(14) 0.0250(8) Uiso 1.000000 R
C00P C 0.5802(3) 0.8036(2) 0.31453(14) 0.0220(7) Uani 1.000000 .
H00P H 0.5332(3) 0.8531(2) 0.32532(14) 0.0265(8) Uiso 1.000000 R
C00Q C 0.3674(3) 0.9563(2) 0.51546(14) 0.0184(6) Uani 1.000000 .
C00R C 0.6717(3) 0.6971(2) 0.47400(14) 0.0202(7) Uani 1.000000 .
C00S C 0.3696(3) 1.0028(2) 0.56228(15) 0.0249(7) Uani 1.000000 .
H00S H 0.3469(3) 1.0665(2) 0.55774(15) 0.0299(9) Uiso 1.000000 R
C00T C 0.8070(3) 0.8574(2) 0.98555(14) 0.0193(7) Uani 1.000000 .
C00U C 0.6040(3) 0.6613(2) 0.92050(14) 0.0211(7) Uani 1.000000 .
H00U H 0.5844(3) 0.7255(2) 0.91212(14) 0.0253(8) Uiso 1.000000 R
C00V C 0.4250(3) 0.6922(3) 1.17690(15) 0.0260(8) Uani 1.000000 .
H00V H 0.4651(3) 0.6409(3) 1.16443(15) 0.0312(9) Uiso 1.000000 R
C00W C 0.3017(3) 0.9775(2) 0.36308(14) 0.0205(7) Uani 1.000000 .
H00W H 0.3075(3) 0.9378(2) 0.33592(14) 0.0246(8) Uiso 1.000000 R
C00X C 0.1498(3) 0.7215(2) 0.39297(14) 0.0208(7) Uani 1.000000 .
C00Y C 0.6575(3) 0.4878(2) 1.05081(14) 0.0190(7) Uani 1.000000 .
C00Z C 0.3553(3) 0.8467(2) 0.96311(14) 0.0218(7) Uani 1.000000 .
H00Z H 0.4263(3) 0.8649(2) 0.94804(14) 0.0262(8) Uiso 1.000000 R
C010 C 0.8710(3) 0.7620(2) 1.10018(13) 0.0191(7) Uani 1.000000 .
C011 C 0.6732(3) 0.5202(2) 1.14307(14) 0.0237(7) Uani 1.000000 .
H011 H 0.6742(3) 0.5641(2) 1.16737(14) 0.0284(9) Uiso 1.000000 R
C012 C 0.2113(3) 0.6324(2) 0.50780(13) 0.0177(6) Uani 1.000000 .
C013 C 0.2557(3) 1.0694(2) 0.34568(15) 0.0238(7) Uani 1.000000 .
C014 C 0.4862(3) 0.6000(2) 0.44122(14) 0.0209(7) Uani 1.000000 .
H01f H 0.5386(3) 0.5548(2) 0.42540(14) 0.0251(8) Uiso 1.000000 R
H01g H 0.4784(3) 0.5786(2) 0.48252(14) 0.0251(8) Uiso 1.000000 R
C015 C 0.6608(3) 0.6575(2) 0.53230(15) 0.0248(8) Uani 1.000000 .
H015 H 0.5904(3) 0.6368(2) 0.54645(15) 0.0298(9) Uiso 1.000000 R
C016 C 0.6598(3) 0.8831(2) 1.08234(14) 0.0188(7) Uani 1.000000 .
H01a H 0.6520(3) 0.8643(2) 1.12386(14) 0.0226(8) Uiso 1.000000 R
H01b H 0.6965(3) 0.9413(2) 1.07492(14) 0.0226(8) Uiso 1.000000 R
C017 C 0.6179(3) 0.6124(2) 0.87480(14) 0.0227(7) Uani 1.000000 .
C018 C 0.2387(3) 0.7794(2) 1.04305(15) 0.0242(7) Uani 1.000000 .
H018 H 0.2309(3) 0.7530(2) 1.08182(15) 0.0291(9) Uiso 1.000000 R
C019 C 0.3677(3) 0.6078(2) 0.41282(14) 0.0198(7) Uani 1.000000 .
H01h H 0.3351(3) 0.5479(2) 0.42090(14) 0.0237(8) Uiso 1.000000 R
H01j H 0.3759(3) 0.6255(2) 0.37124(14) 0.0237(8) Uiso 1.000000 R
C01A C 0.2881(3) 1.0940(2) 0.44191(15) 0.0257(8) Uani 1.000000 .
H01k H 0.2859(3) 1.1334(2) 0.46915(15) 0.0308(9) Uiso 1.000000 R
C01B C 0.6541(3) 0.4735(2) 0.94526(15) 0.0250(7) Uani 1.000000 .
H01c H 0.6696(3) 0.4089(2) 0.95453(15) 0.0300(9) Uiso 1.000000 R
C01C C 0.6244(3) 0.8112(3) 0.25819(15) 0.0278(8) Uani 1.000000 .
H01l H 0.6075(3) 0.8655(3) 0.23143(15) 0.0333(9) Uiso 1.000000 R
O3 O 0.1431(5) 1.0356(3) 0.26815(17) 0.0972(18) Uani 1.000000 .
H3 H 0.094(5) 1.0627(7) 0.245(3) 0.146(3) Uiso 1.000000 GR
C01E C 0.6760(3) 0.6491(2) 0.33828(15) 0.0233(7) Uani 1.000000 .
H01m H 0.6937(3) 0.5949(2) 0.36496(15) 0.0280(9) Uiso 1.000000 R
C01F C 0.4815(3) 0.8016(3) 0.67858(15) 0.0296(8) Uani 1.000000 .
H01o H 0.4794(3) 0.8222(3) 0.71395(15) 0.0355(10) Uiso 1.000000 R
O1 O -0.0899(3) 1.0644(2) 0.32610(19) 0.0687(11) Uani 1.000000 .
C01H C 0.2159(3) 0.6693(3) 0.55853(15) 0.0256(7) Uani 1.000000 .
H01r H 0.2509(3) 0.7243(3) 0.55815(15) 0.0307(9) Uiso 1.000000 R
C01I C 0.6747(3) 0.3925(2) 1.07174(15) 0.0266(8) Uani 1.000000 .
H01I H 0.6751(3) 0.3497(2) 1.04660(15) 0.0319(9) Uiso 1.000000 R
C01J C 0.5404(3) 0.8973(2) 1.05458(14) 0.0186(6) Uani 1.000000 .
H01d H 0.5481(3) 0.9197(2) 1.01339(14) 0.0224(8) Uiso 1.000000 R
H01e H 0.4917(3) 0.9437(2) 1.07130(14) 0.0224(8) Uiso 1.000000 R
C01K C 0.7199(3) 0.6556(3) 0.28259(15) 0.0270(8) Uani 1.000000 .
H01s H 0.7666(3) 0.6060(3) 0.27171(15) 0.0324(9) Uiso 1.000000 R
C01L C 0.1123(3) 0.6567(3) 0.36189(15) 0.0268(8) Uani 1.000000 .
H01u H 0.1498(3) 0.5967(3) 0.36575(15) 0.0321(9) Uiso 1.000000 R
C01M C 0.1588(3) 0.5496(2) 0.50959(15) 0.0234(7) Uani 1.000000 .
H01v H 0.1556(3) 0.5238(2) 0.47618(15) 0.0281(9) Uiso 1.000000 R
C01N C 0.2601(3) 0.8580(2) 0.92726(15) 0.0263(8) Uani 1.000000 .
H01N H 0.2669(3) 0.8849(2) 0.88854(15) 0.0316(9) Uiso 1.000000 R
C01O C 0.2500(3) 1.1275(2) 0.38618(16) 0.0289(8) Uani 1.000000 .
H01w H 0.2203(3) 1.1896(2) 0.37613(16) 0.0346(10) Uiso 1.000000 R
C01P C 0.3768(4) 0.6826(3) 1.23235(16) 0.0367(9) Uani 1.000000 .
H01P H 0.3844(4) 0.6251(3) 1.25693(16) 0.0441(11) Uiso 1.000000 R
C01Q C 0.3547(3) 0.8546(3) 1.15946(14) 0.0251(7) Uani 1.000000 .
H01Q H 0.3474(3) 0.9125(3) 1.13537(14) 0.0302(9) Uiso 1.000000 R
C01R C 0.7769(3) 0.7283(3) 0.45401(16) 0.0262(8) Uani 1.000000 .
H01x H 0.7858(3) 0.7553(3) 0.41543(16) 0.0314(9) Uiso 1.000000 R
C01S C 0.6901(3) 0.4262(3) 1.16746(15) 0.0289(8) Uani 1.000000 .
C01T C 0.6429(3) 0.5166(3) 0.88806(15) 0.0286(8) Uani 1.000000 .
H01T H 0.6522(3) 0.4811(3) 0.85864(15) 0.0343(10) Uiso 1.000000 R
C01U C 0.4057(3) 0.9544(2) 0.61556(15) 0.0257(7) Uani 1.000000 .
H01y H 0.4064(3) 0.9853(2) 0.64703(15) 0.0308(9) Uiso 1.000000 R
C01V C 0.6936(3) 0.7371(3) 0.24278(15) 0.0277(8) Uani 1.000000 .
H01 H 0.7233(3) 0.7415(3) 0.20527(15) 0.0333(9) Uiso 1.000000 R
C01W C 0.1167(3) 0.5426(3) 0.61072(15) 0.0281(8) Uani 1.000000 .
H1 H 0.0855(3) 0.5123(3) 0.64505(15) 0.0338(10) Uiso 1.000000 R
C01X C 0.1112(3) 0.5054(2) 0.56096(16) 0.0266(8) Uani 1.000000 .
H6 H 0.0756(3) 0.4506(2) 0.56171(16) 0.0319(9) Uiso 1.000000 R
C01Y C 0.0924(3) 0.8108(3) 0.38638(16) 0.0283(8) Uani 1.000000 .
H7 H 0.1172(3) 0.8548(3) 0.40657(16) 0.0339(9) Uiso 1.000000 R
C01Z C 0.9166(3) 0.8244(3) 1.12995(15) 0.0265(8) Uani 1.000000 .
H01Z H 0.8844(3) 0.8860(3) 1.12526(15) 0.0318(9) Uiso 1.000000 R
C020 C 0.7537(4) 0.6487(2) 0.56950(16) 0.0304(9) Uani 1.000000 .
H020 H 0.7453(4) 0.6220(2) 0.60818(16) 0.0365(10) Uiso 1.000000 R
C021 C 0.1550(3) 0.8289(3) 0.94949(16) 0.0300(8) Uani 1.000000 .
H021 H 0.0913(3) 0.8360(3) 0.92549(16) 0.0360(10) Uiso 1.000000 R
C022 C 0.9189(3) 0.6691(3) 1.10909(17) 0.0299(8) Uani 1.000000 .
H022 H 0.8886(3) 0.6260(3) 1.09013(17) 0.0358(10) Uiso 1.000000 R
C023 C 0.8453(4) 0.9457(3) 0.98125(18) 0.0371(10) Uani 1.000000 .
H023 H 0.8454(4) 0.9734(3) 1.01404(18) 0.0446(12) Uiso 1.000000 R
C024 C 0.6911(4) 0.3618(3) 1.13031(16) 0.0324(9) Uani 1.000000 .
H024 H 0.7029(4) 0.2981(3) 1.14471(16) 0.0389(10) Uiso 1.000000 R
C025 C 0.1677(4) 0.6240(3) 0.61016(15) 0.0323(9) Uani 1.000000 .
H025 H 0.1704(4) 0.6490(3) 0.64388(15) 0.0388(10) Uiso 1.000000 R
C026 C 0.0186(3) 0.6820(3) 0.32509(16) 0.0347(9) Uani 1.000000 .
H026 H -0.0060(3) 0.6391(3) 0.30414(16) 0.0417(11) Uiso 1.000000 R
C027 C 0.3068(3) 0.8446(3) 1.21466(15) 0.0314(9) Uani 1.000000 .
H027 H 0.2673(3) 0.8958(3) 1.22751(15) 0.0377(10) Uiso 1.000000 R
C028 C 0.1443(3) 0.7898(3) 1.00667(16) 0.0292(8) Uani 1.000000 .
H028 H 0.0736(3) 0.7702(3) 1.02119(16) 0.0350(10) Uiso 1.000000 R
C029 C 1.0093(3) 0.7961(3) 1.16652(16) 0.0345(9) Uani 1.000000 .
H029 H 1.0394(3) 0.8390(3) 1.18577(16) 0.0413(11) Uiso 1.000000 R
C02A C -0.0015(3) 0.8348(3) 0.34985(18) 0.0376(10) Uani 1.000000 .
H02d H -0.0399(3) 0.8944(3) 0.34590(18) 0.0451(11) Uiso 1.000000 R
C02B C 0.6058(4) 0.6646(3) 0.81382(15) 0.0347(9) Uani 1.000000 .
H02a H 0.5324(4) 0.7025(3) 0.81062(15) 0.0416(11) Uiso 1.000000 R
H02b H 0.6667(4) 0.7065(3) 0.80586(15) 0.0416(11) Uiso 1.000000 R
C02C C 0.3175(3) 0.7590(3) 1.25056(16) 0.0363(9) Uani 1.000000 .
H02C H 0.2844(3) 0.7526(3) 1.28743(16) 0.0435(11) Uiso 1.000000 R
C02D C -0.0376(4) 0.7703(3) 0.31953(17) 0.0390(10) Uani 1.000000 .
H02f H -0.1006(4) 0.7865(3) 0.29511(17) 0.0469(12) Uiso 1.000000 R
C02E C 1.0571(3) 0.7049(3) 1.17453(17) 0.0383(10) Uani 1.000000 .
H02E H 1.1196(3) 0.6863(3) 1.19895(17) 0.0460(12) Uiso 1.000000 R
C02F C 0.8579(3) 0.6793(3) 0.54894(17) 0.0348(10) Uani 1.000000 .
H02g H 0.9203(3) 0.6732(3) 0.57364(17) 0.0418(12) Uiso 1.000000 R
C02G C 0.8698(3) 0.7193(3) 0.49158(18) 0.0347(9) Uani 1.000000 .
H02i H 0.9403(3) 0.7404(3) 0.47785(18) 0.0417(11) Uiso 1.000000 R
C02H C 0.8105(4) 0.8173(4) 0.93590(17) 0.0445(11) Uani 1.000000 .
H02H H 0.7869(4) 0.7576(4) 0.93778(17) 0.0534(13) Uiso 1.000000 R
C02I C 0.2104(4) 1.1012(3) 0.28513(16) 0.0331(9) Uani 1.000000 .
H02m H 0.2751(4) 1.1110(3) 0.25834(16) 0.0397(11) Uiso 1.000000 R
H02p H 0.1640(4) 1.1605(3) 0.28343(16) 0.0397(11) Uiso 1.000000 R
C02J C 1.0115(4) 0.6408(3) 1.14597(19) 0.0412(10) Uani 1.000000 .
H02J H 1.0430(4) 0.5789(3) 1.15159(19) 0.0495(12) Uiso 1.000000 R
C02K C 0.8835(4) 0.9934(3) 0.9287(2) 0.0488(13) Uani 1.000000 .
H02K H 0.9090(4) 1.0525(3) 0.9264(2) 0.0585(15) Uiso 1.000000 R
C02L C 0.8836(4) 0.9529(3) 0.87979(18) 0.0445(12) Uani 1.000000 .
H02L H 0.9073(4) 0.9854(3) 0.84440(18) 0.0535(14) Uiso 1.000000 R
B10 B 0.5181(4) 1.0767(3) 1.19194(19) 0.0320(10) Uani 1.000000 .
C02N C 0.7064(4) 0.3974(3) 1.23218(18) 0.0472(12) Uani 1.000000 .
H02N H 0.6623(4) 0.4253(3) 1.25930(18) 0.0566(14) Uiso 1.000000 R
C02O C 0.8488(4) 0.8655(4) 0.88342(18) 0.0581(15) Uani 1.000000 .
H02O H 0.8507(4) 0.8377(4) 0.85058(18) 0.0697(18) Uiso 1.000000 R
O4 O 0.7909(6) 0.3274(3) 1.2469(2) 0.113(2) Uani 1.000000 .
H4 H 0.840(5) 0.346(2) 1.266(4) 0.170(3) Uiso 1.000000 GR
F02Q F 0.9030(5) 0.6648(3) 0.6978(2) 0.147(2) Uani 1.000000 .
F02R F 0.8496(4) 0.5795(6) 0.78170(19) 0.224(4) Uani 1.000000 .
C02S C -0.1447(6) 1.0969(5) 0.2688(4) 0.100(3) Uani 1.000000 .
H02q H -0.2218(6) 1.1262(5) 0.2740(4) 0.119(3) Uiso 1.000000 R
H02r H -0.0996(6) 1.1429(5) 0.2457(4) 0.119(3) Uiso 1.000000 R
B02T B 0.9171(8) 0.5924(7) 0.7375(3) 0.089(3) Uani 1.000000 .
F02U F 0.8624(7) 0.5366(5) 0.7008(4) 0.208(4) Uani 1.000000 .
C02V C -0.0547(6) 1.0804(7) 0.4207(4) 0.129(4) Uani 1.000000 .
H02s H 0.022(2) 1.052(4) 0.4176(7) 0.193(6) Uiso 1.000000 GR
H02t H -0.055(6) 1.1249(11) 0.4465(10) 0.193(6) Uiso 1.000000 GR
H02u H -0.106(4) 1.033(4) 0.4356(14) 0.193(6) Uiso 1.000000 GR
C02W C -0.1514(7) 1.0155(6) 0.2382(3) 0.095(2) Uani 1.000000 .
H02v H -0.180(5) 1.0375(7) 0.1999(9) 0.143(4) Uiso 1.000000 GR
H02w H -0.0758(10) 0.983(2) 0.236(2) 0.143(4) Uiso 1.000000 GR
H02x H -0.203(4) 0.973(2) 0.2592(13) 0.143(4) Uiso 1.000000 GR
C02X C -0.0937(6) 1.1286(5) 0.3633(5) 0.113(3) Uani 1.000000 .
H02y H -0.1172(6) 1.1920(5) 0.3536(5) 0.135(4) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 P003 2.2503(8) . ?
Cu01 P15 2.2532(9) . ?
Cu01 N7 2.042(3) . ?
Cu01 N6 2.033(3) . ?
Cu02 P005 2.2449(9) . ?
Cu02 P006 2.2507(9) . ?
Cu02 N9 2.030(3) . ?
Cu02 N8 2.026(3) . ?
P003 C00J 1.829(3) . ?
P003 C00K 1.821(3) . ?
P003 C01J 1.841(3) . ?
P15 C00T 1.817(3) . ?
P15 C010 1.817(3) . ?
P15 C016 1.839(3) . ?
P005 C00M 1.820(3) . ?
P005 C00R 1.824(3) . ?
P005 C014 1.848(3) . ?
P006 C00X 1.819(3) . ?
P006 C012 1.819(3) . ?
P006 C019 1.845(3) . ?
F12 B10 1.394(5) . ?
F13 B10 1.380(5) . ?
F14 B10 1.380(5) . ?
N7 C00G 1.354(4) . ?
N7 C00U 1.341(4) . ?
N9 C00O 1.346(4) . ?
N9 C00Q 1.352(4) . ?
N8 C00L 1.354(4) . ?
N8 C00W 1.339(4) . ?
N6 C00Y 1.352(4) . ?
N6 C011 1.343(4) . ?
O5 H5 0.8200 . ?
O5 C02B 1.413(4) . ?
O2 H2 0.8200 . ?
O2 C01F 1.407(4) . ?
C00G C00Y 1.482(4) . ?
C00G C01B 1.392(4) . ?
F11 B10 1.364(5) . ?
F00I B02T 1.340(8) . ?
C00J C00Z 1.391(4) . ?
C00J C018 1.398(5) . ?
C00K C00V 1.395(5) . ?
C00K C01Q 1.390(5) . ?
C00L C00Q 1.482(4) . ?
C00L C01A 1.390(4) . ?
C00M C00P 1.395(4) . ?
C00M C01E 1.389(4) . ?
C00N C00O 1.382(4) . ?
C00N C01F 1.505(5) . ?
C00N C01U 1.398(5) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C01C 1.395(5) . ?
C00Q C00S 1.390(4) . ?
C00R C015 1.397(5) . ?
C00R C01R 1.384(5) . ?
C00S H00S 0.9300 . ?
C00S C01U 1.382(5) . ?
C00T C023 1.387(5) . ?
C00T C02H 1.390(5) . ?
C00U H00U 0.9300 . ?
C00U C017 1.386(4) . ?
C00V H00V 0.9300 . ?
C00V C01P 1.392(5) . ?
C00W H00W 0.9300 . ?
C00W C013 1.392(4) . ?
C00X C01L 1.396(5) . ?
C00X C01Y 1.393(5) . ?
C00Y C01I 1.389(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C01N 1.390(5) . ?
C010 C01Z 1.389(5) . ?
C010 C022 1.398(5) . ?
C011 H011 0.9300 . ?
C011 C01S 1.389(5) . ?
C012 C01H 1.394(4) . ?
C012 C01M 1.395(5) . ?
C013 C01O 1.376(5) . ?
C013 C02I 1.512(5) . ?
C014 H01f 0.9700 . ?
C014 H01g 0.9700 . ?
C014 C019 1.533(5) . ?
C015 H015 0.9300 . ?
C015 C020 1.391(5) . ?
C016 H01a 0.9700 . ?
C016 H01b 0.9700 . ?
C016 C01J 1.531(4) . ?
C017 C01T 1.382(5) . ?
C017 C02B 1.505(5) . ?
C018 H018 0.9300 . ?
C018 C028 1.390(5) . ?
C019 H01h 0.9700 . ?
C019 H01j 0.9700 . ?
C01A H01k 0.9300 . ?
C01A C01O 1.386(5) . ?
C01B H01c 0.9300 . ?
C01B C01T 1.385(5) . ?
C01C H01l 0.9300 . ?
C01C C01V 1.379(5) . ?
O3 H3 0.8200 . ?
O3 C02I 1.406(6) . ?
C01E H01m 0.9300 . ?
C01E C01K 1.380(5) . ?
C01F H01o 0.9300 . ?
O1 C02S 1.488(8) . ?
O1 C02X 1.385(8) . ?
C01H H01r 0.9300 . ?
C01H C025 1.404(5) . ?
C01I H01I 0.9300 . ?
C01I C024 1.384(5) . ?
C01J H01d 0.9700 . ?
C01J H01e 0.9700 . ?
C01K H01s 0.9300 . ?
C01K C01V 1.394(5) . ?
C01L H01u 0.9300 . ?
C01L C026 1.392(5) . ?
C01M H01v 0.9300 . ?
C01M C01X 1.390(5) . ?
C01N H01N 0.9300 . ?
C01N C021 1.387(6) . ?
C01O H01w 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C02C 1.379(6) . ?
C01Q H01Q 0.9300 . ?
C01Q C027 1.385(5) . ?
C01R H01x 0.9300 . ?
C01R C02G 1.397(5) . ?
C01S C024 1.387(5) . ?
C01S C02N 1.518(5) . ?
C01T H01T 0.9300 . ?
C01U H01y 0.9300 . ?
C01V H01 0.9300 . ?
C01W H1 0.9300 . ?
C01W C01X 1.377(5) . ?
C01W C025 1.372(6) . ?
C01X H6 0.9300 . ?
C01Y H7 0.9300 . ?
C01Y C02A 1.389(5) . ?
C01Z H01Z 0.9300 . ?
C01Z C029 1.384(5) . ?
C020 H020 0.9300 . ?
C020 C02F 1.373(6) . ?
C021 H021 0.9300 . ?
C021 C028 1.372(5) . ?
C022 H022 0.9300 . ?
C022 C02J 1.387(5) . ?
C023 H023 0.9300 . ?
C023 C02K 1.390(6) . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C02D 1.375(6) . ?
C027 H027 0.9300 . ?
C027 C02C 1.377(6) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C029 C02E 1.376(6) . ?
C02A H02d 0.9300 . ?
C02A C02D 1.375(6) . ?
C02B H02a 0.9700 . ?
C02B H02b 0.9700 . ?
C02C H02C 0.9300 . ?
C02D H02f 0.9300 . ?
C02E H02E 0.9300 . ?
C02E C02J 1.391(6) . ?
C02F H02g 0.9300 . ?
C02F C02G 1.380(6) . ?
C02G H02i 0.9300 . ?
C02H H02H 0.9300 . ?
C02H C02O 1.391(6) . ?
C02I H02m 0.9700 . ?
C02I H02p 0.9700 . ?
C02J H02J 0.9300 . ?
C02K H02K 0.9300 . ?
C02K C02L 1.378(7) . ?
C02L H02L 0.9300 . ?
C02L C02O 1.361(7) . ?
C02N H02N 0.9300 . ?
C02N O4 1.354(6) . ?
C02O H02O 0.9300 . ?
O4 H4 0.8200 . ?
F02Q B02T 1.283(8) . ?
F02R B02T 1.280(8) . ?
C02S H02q 0.9700 . ?
C02S H02r 0.9700 . ?
C02S C02W 1.499(10) . ?
B02T F02U 1.476(12) . ?
C02V H02s 0.9600 . ?
C02V H02t 0.9600 . ?
C02V H02u 0.9600 . ?
C02V C02X 1.471(12) . ?
C02W H02v 0.9600 . ?
C02W H02w 0.9600 . ?
C02W H02x 0.9600 . ?
C02X H02y 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
P15 Cu01 P003 91.29(3) . . ?
N7 Cu01 P003 120.41(8) . . ?
N7 Cu01 P15 121.78(8) . . ?
N6 Cu01 P003 125.67(8) . . ?
N6 Cu01 P15 120.37(8) . . ?
N6 Cu01 N7 81.19(10) . . ?
P006 Cu02 P005 91.51(3) . . ?
N9 Cu02 P005 115.81(8) . . ?
N9 Cu02 P006 122.40(8) . . ?
N8 Cu02 P005 131.25(8) . . ?
N8 Cu02 P006 118.99(8) . . ?
N8 Cu02 N9 80.67(10) . . ?
C00J P003 Cu01 120.37(10) . . ?
C00K P003 Cu01 121.05(11) . . ?
C00K P003 C00J 103.57(14) . . ?
C01J P003 Cu01 101.25(10) . . ?
C01J P003 C00J 104.57(14) . . ?
C01J P003 C00K 103.53(15) . . ?
C00T P15 Cu01 119.67(11) . . ?
C010 P15 Cu01 119.78(11) . . ?
C010 P15 C00T 105.43(15) . . ?
C016 P15 Cu01 102.45(11) . . ?
C016 P15 C00T 102.87(15) . . ?
C016 P15 C010 104.07(14) . . ?
C00M P005 Cu02 122.36(10) . . ?
C00R P005 Cu02 120.00(10) . . ?
C00R P005 C00M 104.17(15) . . ?
C014 P005 Cu02 100.81(11) . . ?
C014 P005 C00M 103.20(15) . . ?
C014 P005 C00R 103.17(15) . . ?
C00X P006 Cu02 120.55(11) . . ?
C012 P006 Cu02 119.14(11) . . ?
C012 P006 C00X 103.86(15) . . ?
C019 P006 Cu02 102.75(11) . . ?
C019 P006 C00X 104.54(15) . . ?
C019 P006 C012 103.86(15) . . ?
C00G N7 Cu01 113.3(2) . . ?
C00U N7 Cu01 127.9(2) . . ?
C00U N7 C00G 118.4(3) . . ?
C00O N9 Cu02 126.2(2) . . ?
C00Q N9 Cu02 114.7(2) . . ?
C00Q N9 C00O 119.1(3) . . ?
C00L N8 Cu02 114.5(2) . . ?
C00W N8 Cu02 126.6(2) . . ?
C00W N8 C00L 118.5(3) . . ?
C00Y N6 Cu01 114.2(2) . . ?
C011 N6 Cu01 127.6(2) . . ?
C011 N6 C00Y 118.2(3) . . ?
C02B O5 H5 109.5 . . ?
C01F O2 H2 109.5 . . ?
C00Y C00G N7 116.0(3) . . ?
C01B C00G N7 121.1(3) . . ?
C01B C00G C00Y 122.9(3) . . ?
C00Z C00J P003 120.0(3) . . ?
C018 C00J P003 120.6(2) . . ?
C018 C00J C00Z 119.1(3) . . ?
C00V C00K P003 118.6(3) . . ?
C01Q C00K P003 122.4(3) . . ?
C01Q C00K C00V 119.0(3) . . ?
C00Q C00L N8 115.2(3) . . ?
C01A C00L N8 121.2(3) . . ?
C01A C00L C00Q 123.6(3) . . ?
C00P C00M P005 119.2(2) . . ?
C01E C00M P005 121.7(2) . . ?
C01E C00M C00P 119.1(3) . . ?
C01F C00N C00O 120.2(3) . . ?
C01U C00N C00O 117.0(3) . . ?
C01U C00N C01F 122.8(3) . . ?
C00N C00O N9 123.7(3) . . ?
H00O C00O N9 118.13(17) . . ?
H00O C00O C00N 118.13(19) . . ?
H00P C00P C00M 119.62(19) . . ?
C01C C00P C00M 120.8(3) . . ?
C01C C00P H00P 119.6(2) . . ?
C00L C00Q N9 114.8(3) . . ?
C00S C00Q N9 120.4(3) . . ?
C00S C00Q C00L 124.8(3) . . ?
C015 C00R P005 119.8(3) . . ?
C01R C00R P005 121.5(3) . . ?
C01R C00R C015 118.5(3) . . ?
H00S C00S C00Q 119.99(19) . . ?
C01U C00S C00Q 120.0(3) . . ?
C01U C00S H00S 119.99(19) . . ?
C023 C00T P15 124.0(3) . . ?
C02H C00T P15 118.1(3) . . ?
C02H C00T C023 117.9(3) . . ?
H00U C00U N7 118.12(17) . . ?
C017 C00U N7 123.8(3) . . ?
C017 C00U H00U 118.12(19) . . ?
H00V C00V C00K 119.8(2) . . ?
C01P C00V C00K 120.5(3) . . ?
C01P C00V H00V 119.8(2) . . ?
H00W C00W N8 118.20(17) . . ?
C013 C00W N8 123.6(3) . . ?
C013 C00W H00W 118.2(2) . . ?
C01L C00X P006 123.8(3) . . ?
C01Y C00X P006 117.1(3) . . ?
C01Y C00X C01L 119.1(3) . . ?
C00G C00Y N6 115.1(3) . . ?
C01I C00Y N6 121.4(3) . . ?
C01I C00Y C00G 123.5(3) . . ?
H00Z C00Z C00J 119.8(2) . . ?
C01N C00Z C00J 120.4(3) . . ?
C01N C00Z H00Z 119.8(2) . . ?
C01Z C010 P15 124.1(3) . . ?
C022 C010 P15 117.4(3) . . ?
C022 C010 C01Z 118.5(3) . . ?
H011 C011 N6 118.03(18) . . ?
C01S C011 N6 123.9(3) . . ?
C01S C011 H011 118.0(2) . . ?
C01H C012 P006 117.9(3) . . ?
C01M C012 P006 123.3(2) . . ?
C01M C012 C01H 118.7(3) . . ?
C01O C013 C00W 117.3(3) . . ?
C02I C013 C00W 120.3(3) . . ?
C02I C013 C01O 122.4(3) . . ?
H01f C014 P005 109.74(10) . . ?
H01g C014 P005 109.74(11) . . ?
H01g C014 H01f 108.2 . . ?
C019 C014 P005 109.6(2) . . ?
C019 C014 H01f 109.74(16) . . ?
C019 C014 H01g 109.74(18) . . ?
H015 C015 C00R 119.5(2) . . ?
C020 C015 C00R 121.0(4) . . ?
C020 C015 H015 119.5(2) . . ?
H01a C016 P15 109.88(10) . . ?
H01b C016 P15 109.88(11) . . ?
H01b C016 H01a 108.3 . . ?
C01J C016 P15 109.0(2) . . ?
C01J C016 H01a 109.88(17) . . ?
C01J C016 H01b 109.88(17) . . ?
C01T C017 C00U 117.4(3) . . ?
C02B C017 C00U 119.4(3) . . ?
C02B C017 C01T 123.1(3) . . ?
H018 C018 C00J 120.00(19) . . ?
C028 C018 C00J 120.0(3) . . ?
C028 C018 H018 120.0(2) . . ?
C014 C019 P006 108.8(2) . . ?
H01h C019 P006 109.93(11) . . ?
H01h C019 C014 109.93(17) . . ?
H01j C019 P006 109.93(11) . . ?
H01j C019 C014 109.93(18) . . ?
H01j C019 H01h 108.3 . . ?
H01k C01A C00L 120.44(19) . . ?
C01O C01A C00L 119.1(3) . . ?
C01O C01A H01k 120.4(2) . . ?
H01c C01B C00G 120.30(19) . . ?
C01T C01B C00G 119.4(3) . . ?
C01T C01B H01c 120.30(19) . . ?
H01l C01C C00P 120.5(2) . . ?
C01V C01C C00P 118.9(3) . . ?
C01V C01C H01l 120.5(2) . . ?
C02I O3 H3 109.5 . . ?
H01m C01E C00M 119.6(2) . . ?
C01K C01E C00M 120.7(3) . . ?
C01K C01E H01m 119.6(2) . . ?
C00N C01F O2 108.7(3) . . ?
H01o C01F O2 125.67(18) . . ?
H01o C01F C00N 125.67(18) . . ?
C02X O1 C02S 116.6(6) . . ?
H01r C01H C012 119.9(2) . . ?
C025 C01H C012 120.3(3) . . ?
C025 C01H H01r 119.9(2) . . ?
H01I C01I C00Y 120.3(2) . . ?
C024 C01I C00Y 119.5(3) . . ?
C024 C01I H01I 120.3(2) . . ?
C016 C01J P003 109.7(2) . . ?
H01d C01J P003 109.73(10) . . ?
H01d C01J C016 109.73(17) . . ?
H01e C01J P003 109.73(10) . . ?
H01e C01J C016 109.73(16) . . ?
H01e C01J H01d 108.2 . . ?
H01s C01K C01E 120.3(2) . . ?
C01V C01K C01E 119.5(3) . . ?
C01V C01K H01s 120.3(2) . . ?
H01u C01L C00X 120.1(2) . . ?
C026 C01L C00X 119.8(4) . . ?
C026 C01L H01u 120.1(2) . . ?
H01v C01M C012 119.77(19) . . ?
C01X C01M C012 120.5(3) . . ?
C01X C01M H01v 119.8(2) . . ?
H01N C01N C00Z 120.1(2) . . ?
C021 C01N C00Z 119.7(3) . . ?
C021 C01N H01N 120.1(2) . . ?
C01A C01O C013 120.2(3) . . ?
H01w C01O C013 119.9(2) . . ?
H01w C01O C01A 119.9(2) . . ?
H01P C01P C00V 120.3(2) . . ?
C02C C01P C00V 119.5(4) . . ?
C02C C01P H01P 120.3(2) . . ?
H01Q C01Q C00K 119.9(2) . . ?
C027 C01Q C00K 120.3(3) . . ?
C027 C01Q H01Q 119.9(2) . . ?
H01x C01R C00R 119.9(2) . . ?
C02G C01R C00R 120.2(4) . . ?
C02G C01R H01x 119.9(2) . . ?
C024 C01S C011 117.2(3) . . ?
C02N C01S C011 120.2(3) . . ?
C02N C01S C024 122.6(3) . . ?
C01B C01T C017 119.9(3) . . ?
H01T C01T C017 120.07(19) . . ?
H01T C01T C01B 120.07(19) . . ?
C00S C01U C00N 119.7(3) . . ?
H01y C01U C00N 120.13(19) . . ?
H01y C01U C00S 120.13(19) . . ?
C01K C01V C01C 121.0(3) . . ?
H01 C01V C01C 119.5(2) . . ?
H01 C01V C01K 119.5(2) . . ?
C01X C01W H1 119.7(2) . . ?
C025 C01W H1 119.7(2) . . ?
C025 C01W C01X 120.6(3) . . ?
C01W C01X C01M 120.1(3) . . ?
H6 C01X C01M 120.0(2) . . ?
H6 C01X C01W 120.0(2) . . ?
H7 C01Y C00X 119.8(2) . . ?
C02A C01Y C00X 120.4(4) . . ?
C02A C01Y H7 119.8(2) . . ?
H01Z C01Z C010 119.6(2) . . ?
C029 C01Z C010 120.9(3) . . ?
C029 C01Z H01Z 119.6(2) . . ?
H020 C020 C015 120.1(2) . . ?
C02F C020 C015 119.8(4) . . ?
C02F C020 H020 120.1(2) . . ?
H021 C021 C01N 119.8(2) . . ?
C028 C021 C01N 120.3(3) . . ?
C028 C021 H021 119.8(2) . . ?
H022 C022 C010 119.7(2) . . ?
C02J C022 C010 120.5(4) . . ?
C02J C022 H022 119.7(2) . . ?
H023 C023 C00T 119.5(2) . . ?
C02K C023 C00T 121.0(4) . . ?
C02K C023 H023 119.5(3) . . ?
C01S C024 C01I 119.8(3) . . ?
H024 C024 C01I 120.1(2) . . ?
H024 C024 C01S 120.1(2) . . ?
C01W C025 C01H 119.8(3) . . ?
H025 C025 C01H 120.1(2) . . ?
H025 C025 C01W 120.1(2) . . ?
H026 C026 C01L 119.8(2) . . ?
C02D C026 C01L 120.4(4) . . ?
C02D C026 H026 119.8(2) . . ?
H027 C027 C01Q 119.9(2) . . ?
C02C C027 C01Q 120.1(4) . . ?
C02C C027 H027 119.9(2) . . ?
C021 C028 C018 120.4(4) . . ?
H028 C028 C018 119.8(2) . . ?
H028 C028 C021 119.8(2) . . ?
H029 C029 C01Z 119.8(2) . . ?
C02E C029 C01Z 120.3(4) . . ?
C02E C029 H029 119.8(2) . . ?
H02d C02A C01Y 120.0(2) . . ?
C02D C02A C01Y 119.9(4) . . ?
C02D C02A H02d 120.0(2) . . ?
C017 C02B O5 113.8(3) . . ?
H02a C02B O5 108.8(2) . . ?
H02a C02B C017 108.8(2) . . ?
H02b C02B O5 108.8(2) . . ?
H02b C02B C017 108.8(2) . . ?
H02b C02B H02a 107.7 . . ?
C027 C02C C01P 120.6(3) . . ?
H02C C02C C01P 119.7(2) . . ?
H02C C02C C027 119.7(2) . . ?
C02A C02D C026 120.4(4) . . ?
H02f C02D C026 119.8(2) . . ?
H02f C02D C02A 119.8(2) . . ?
H02E C02E C029 120.1(2) . . ?
C02J C02E C029 119.8(3) . . ?
C02J C02E H02E 120.1(2) . . ?
H02g C02F C020 120.0(2) . . ?
C02G C02F C020 119.9(3) . . ?
C02G C02F H02g 120.0(2) . . ?
C02F C02G C01R 120.5(4) . . ?
H02i C02G C01R 119.7(2) . . ?
H02i C02G C02F 119.7(2) . . ?
H02H C02H C00T 119.6(2) . . ?
C02O C02H C00T 120.8(4) . . ?
C02O C02H H02H 119.6(3) . . ?
O3 C02I C013 111.9(3) . . ?
H02m C02I C013 109.2(2) . . ?
H02m C02I O3 109.2(3) . . ?
H02p C02I C013 109.2(2) . . ?
H02p C02I O3 109.2(2) . . ?
H02p C02I H02m 107.9 . . ?
C02E C02J C022 119.9(4) . . ?
H02J C02J C022 120.0(2) . . ?
H02J C02J C02E 120.0(2) . . ?
H02K C02K C023 120.0(3) . . ?
C02L C02K C023 120.0(4) . . ?
C02L C02K H02K 120.0(3) . . ?
H02L C02L C02K 120.1(3) . . ?
C02O C02L C02K 119.9(4) . . ?
C02O C02L H02L 120.1(3) . . ?
F13 B10 F12 110.2(3) . . ?
F14 B10 F12 109.3(4) . . ?
F14 B10 F13 109.2(3) . . ?
F11 B10 F12 108.3(3) . . ?
F11 B10 F13 109.4(4) . . ?
F11 B10 F14 110.5(4) . . ?
H02N C02N C01S 123.0(2) . . ?
O4 C02N C01S 114.0(4) . . ?
O4 C02N H02N 123.0(3) . . ?
C02L C02O C02H 120.4(4) . . ?
H02O C02O C02H 119.8(3) . . ?
H02O C02O C02L 119.8(3) . . ?
H4 O4 C02N 109.5 . . ?
H02q C02S O1 109.7(3) . . ?
H02r C02S O1 109.7(3) . . ?
H02r C02S H02q 108.2 . . ?
C02W C02S O1 109.7(4) . . ?
C02W C02S H02q 109.7(4) . . ?
C02W C02S H02r 109.7(4) . . ?
F02Q B02T F00I 120.3(7) . . ?
F02R B02T F00I 113.6(5) . . ?
F02R B02T F02Q 122.2(7) . . ?
F02U B02T F00I 101.4(6) . . ?
F02U B02T F02Q 90.1(6) . . ?
F02U B02T F02R 98.9(9) . . ?
H02t C02V H02s 109.5 . . ?
H02u C02V H02s 109.5 . . ?
H02u C02V H02t 109.5 . . ?
C02X C02V H02s 109.5 . . ?
C02X C02V H02t 109.5 . . ?
C02X C02V H02u 109.5 . . ?
H02v C02W C02S 109.5 . . ?
H02w C02W C02S 109.5 . . ?
H02w C02W H02v 109.5 . . ?
H02x C02W C02S 109.5 . . ?
H02x C02W H02v 109.5 . . ?
H02x C02W H02w 109.5 . . ?
C02V C02X O1 109.1(6) . . ?
H02y C02X O1 125.5(5) . . ?
H02y C02X C02V 125.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N7 C00G C00Y 5.3(2) . . . . ?
Cu01 N7 C00G C01B -173.4(2) . . . . ?
Cu01 N7 C00U C017 170.5(3) . . . . ?
Cu01 N6 C00Y C00G 3.3(2) . . . . ?
Cu01 N6 C00Y C01I -177.6(2) . . . . ?
Cu01 N6 C011 C01S 176.9(3) . . . . ?
Cu02 N9 C00O C00N -179.6(3) . . . . ?
Cu02 N9 C00Q C00L -0.1(2) . . . . ?
Cu02 N9 C00Q C00S 179.6(2) . . . . ?
Cu02 N8 C00L C00Q 3.9(2) . . . . ?
Cu02 N8 C00L C01A -175.9(2) . . . . ?
Cu02 N8 C00W C013 173.0(3) . . . . ?
P003 C00J C00Z C01N 175.4(2) . . . . ?
P003 C00J C018 C028 -174.5(3) . . . . ?
P003 C00K C00V C01P -177.4(3) . . . . ?
P003 C00K C01Q C027 177.3(3) . . . . ?
P003 C01J C016 P15 57.71(18) . . . . ?
P15 C00T C023 C02K -176.9(3) . . . . ?
P15 C00T C02H C02O 177.0(4) . . . . ?
P15 C010 C01Z C029 179.6(3) . . . . ?
P15 C010 C022 C02J -179.5(3) . . . . ?
P005 C00M C00P C01C -179.5(3) . . . . ?
P005 C00M C01E C01K 179.2(3) . . . . ?
P005 C00R C015 C020 -175.6(2) . . . . ?
P005 C00R C01R C02G 175.4(3) . . . . ?
P005 C014 C019 P006 -57.62(19) . . . . ?
P006 C00X C01L C026 -179.7(3) . . . . ?
P006 C00X C01Y C02A -179.7(3) . . . . ?
P006 C012 C01H C025 178.1(3) . . . . ?
P006 C012 C01M C01X -177.8(3) . . . . ?
N7 C00G C00Y N6 -5.8(3) . . . . ?
N7 C00G C00Y C01I 175.2(3) . . . . ?
N7 C00G C01B C01T 1.2(4) . . . . ?
N7 C00U C017 C01T 2.3(4) . . . . ?
N7 C00U C017 C02B -177.4(4) . . . . ?
N9 C00O C00N C01F 179.3(3) . . . . ?
N9 C00O C00N C01U 0.1(4) . . . . ?
N9 C00Q C00L N8 -2.5(3) . . . . ?
N9 C00Q C00L C01A 177.2(3) . . . . ?
N9 C00Q C00S C01U -0.0(4) . . . . ?
N8 C00L C00Q C00S 177.9(3) . . . . ?
N8 C00L C01A C01O 2.8(4) . . . . ?
N8 C00W C013 C01O 1.3(4) . . . . ?
N8 C00W C013 C02I -176.5(3) . . . . ?
N6 C00Y C00G C01B 172.8(3) . . . . ?
N6 C00Y C01I C024 -0.5(4) . . . . ?
N6 C011 C01S C024 1.6(4) . . . . ?
N6 C011 C01S C02N -178.5(4) . . . . ?
O5 C02B C017 C00U -174.6(3) . . . . ?
O5 C02B C017 C01T 5.7(5) . . . . ?
O2 C01F C00N C00O 7.3(4) . . . . ?
O2 C01F C00N C01U -173.5(3) . . . . ?
C00G C00Y C01I C024 178.5(4) . . . . ?
C00G C01B C01T C017 -1.1(4) . . . . ?
C00J C00Z C01N C021 -1.4(4) . . . . ?
C00J C018 C028 C021 -0.3(4) . . . . ?
C00K C00V C01P C02C 0.0(4) . . . . ?
C00K C01Q C027 C02C 0.1(4) . . . . ?
C00L C00Q C00S C01U 179.6(4) . . . . ?
C00L C01A C01O C013 -1.4(4) . . . . ?
C00M C00P C01C C01V 0.3(4) . . . . ?
C00M C01E C01K C01V 0.3(4) . . . . ?
C00N C01U C00S C00Q 0.7(4) . . . . ?
C00P C01C C01V C01K -0.2(4) . . . . ?
C00R C015 C020 C02F 0.2(4) . . . . ?
C00R C01R C02G C02F 0.0(4) . . . . ?
C00T C023 C02K C02L 0.1(5) . . . . ?
C00T C02H C02O C02L -0.1(5) . . . . ?
C00U C017 C01T C01B -0.5(4) . . . . ?
C00V C01P C02C C027 -0.7(5) . . . . ?
C00W C013 C01O C01A -0.5(4) . . . . ?
C00W C013 C02I O3 44.0(4) . . . . ?
C00X C01L C026 C02D -0.5(4) . . . . ?
C00X C01Y C02A C02D -0.6(4) . . . . ?
C00Y C01I C024 C01S 0.1(4) . . . . ?
C00Z C01N C021 C028 0.5(4) . . . . ?
C010 C01Z C029 C02E -0.8(4) . . . . ?
C010 C022 C02J C02E 0.2(5) . . . . ?
C011 C01S C024 C01I -0.6(4) . . . . ?
C011 C01S C02N O4 -137.5(5) . . . . ?
C012 C01H C025 C01W 0.4(4) . . . . ?
C012 C01M C01X C01W -0.7(4) . . . . ?
C015 C020 C02F C02G 0.4(4) . . . . ?
C018 C028 C021 C01N 0.4(4) . . . . ?
C01C C01V C01K C01E -0.1(4) . . . . ?
C01H C025 C01W C01X -0.6(4) . . . . ?
C01I C024 C01S C02N 179.4(4) . . . . ?
C01L C026 C02D C02A 0.6(5) . . . . ?
C01M C01X C01W C025 0.8(4) . . . . ?
C01P C02C C027 C01Q 0.7(5) . . . . ?
C01R C02G C02F C020 -0.5(4) . . . . ?
C01Y C02A C02D C026 -0.0(5) . . . . ?
C01Z C029 C02E C02J -0.4(5) . . . . ?
C022 C02J C02E C029 0.7(5) . . . . ?
C023 C02K C02L C02O -1.6(5) . . . . ?
C02H C02O C02L C02K 1.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 207.6 35.3 ?
2 0.503 0.471 0.340 40.8 1.7 ?
3 0.497 0.529 0.660 40.8 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.854
