# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_20230114c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239712'
loop_
_audit_author_name
_audit_author_address
'zhen yun Dai'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C44 H50 B O4 P'
_chemical_formula_sum            'C44 H50 B O4 P'
_chemical_formula_weight         684.683
_chemical_absolute_configuration unk
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
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 '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'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 '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 0.00304 '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 0.25080 '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 1.11490 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   10.982(2)
_cell_length_b                   15.999(3)
_cell_length_c                   21.423(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     3764.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7237
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.456
_cell_measurement_theta_min      2.247
_exptl_absorpt_coefficient_mu    0.115
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             1465.215
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73466
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9988
_diffrn_reflns_theta_full        24.9951
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                5193
_reflns_number_total             6619
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.1807
_refine_diff_density_min         -0.2036
_refine_diff_density_rms         0.0426
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             9.7730
_refine_ls_goodness_of_fit_ref   1.0453
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.0453
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+0.8438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1184
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C1(H1), C31(H31), C20(H20), C24(H24), C27(H27), C28(H28), C30(H30), C21(H21),
 C39(H39), C14(H14), C18(H18), C23(H23), C33(H33), C44(H44a,H44b), C15(H15),
 C32(H32a,H32b,H32c), C9(H9), C38(H38a,H38b), C17(H17), C43(H43a,H43b),
 C16(H16), C40(H40a,H40b), C34(H34a,H34b), C11(H11), C42(H42a,H42b), C10(H10),
 C7(H7), C37(H37a,H37b), C8(H8), C25(H25a,H25b,H25c), C35(H35a,H35b), C36(H36a,
 H36b), C41(H41a,H41b), B1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
P1 P 0.54103(7) 0.56120(4) 0.26218(3) 0.04802(19) Uani 1.000000 .
O1 O 0.54523(17) 0.46026(10) 0.39843(9) 0.0507(5) Uani 1.000000 .
O4 O 1.11519(19) 0.53619(13) 0.36754(11) 0.0725(6) Uani 1.000000 .
O2 O 0.2248(2) 0.47507(15) 0.51904(11) 0.0750(7) Uani 1.000000 .
O3 O 0.2884(3) 0.90513(14) 0.46499(13) 0.0893(8) Uani 1.000000 .
C19 C 0.4129(3) 0.66251(16) 0.44105(12) 0.0460(6) Uani 1.000000 .
C5 C 0.4706(3) 0.43585(17) 0.44577(13) 0.0493(6) Uani 1.000000 .
C12 C 0.3237(3) 0.51019(17) 0.52070(14) 0.0506(7) Uani 1.000000 .
C26 C 0.7414(2) 0.56811(17) 0.34762(12) 0.0466(6) Uani 1.000000 .
C4 C 0.4110(3) 0.50400(16) 0.46827(13) 0.0473(6) Uani 1.000000 .
C1 C 0.6053(2) 0.58473(16) 0.34051(12) 0.0465(6) Uani 1.000000 .
H1 H 0.5952(2) 0.64509(16) 0.34633(12) 0.0558(8) Uiso 1.000000 R
C13 C 0.3593(3) 0.56080(16) 0.57528(12) 0.0481(6) Uani 1.000000 .
C31 C 0.7918(3) 0.49024(18) 0.33853(15) 0.0571(8) Uani 1.000000 .
H31 H 0.7414(3) 0.44575(18) 0.32790(15) 0.0686(9) Uiso 1.000000 R
C2 C 0.5321(3) 0.54486(15) 0.39094(13) 0.0481(6) Uani 1.000000 .
C20 C 0.4960(3) 0.72678(18) 0.44737(14) 0.0545(7) Uani 1.000000 .
H20 H 0.5789(3) 0.71493(18) 0.44652(14) 0.0654(9) Uiso 1.000000 R
C29 C 0.9916(3) 0.54200(18) 0.36028(14) 0.0551(7) Uani 1.000000 .
C6 C 0.4787(3) 0.34780(17) 0.46239(13) 0.0516(7) Uani 1.000000 .
C22 C 0.3367(3) 0.82696(18) 0.45733(15) 0.0624(8) Uani 1.000000 .
C24 C 0.2899(3) 0.68275(18) 0.44266(14) 0.0526(7) Uani 1.000000 .
H24 H 0.2321(3) 0.64062(18) 0.43858(14) 0.0631(8) Uiso 1.000000 R
C3 C 0.4528(2) 0.57552(16) 0.43344(12) 0.0460(6) Uani 1.000000 .
C27 C 0.8191(3) 0.63295(17) 0.36398(14) 0.0533(7) Uani 1.000000 .
H27 H 0.7869(3) 0.68590(17) 0.37091(14) 0.0639(9) Uiso 1.000000 R
C28 C 0.9414(3) 0.62048(17) 0.36989(15) 0.0606(8) Uani 1.000000 .
H28 H 0.9916(3) 0.66506(17) 0.38055(15) 0.0727(10) Uiso 1.000000 R
C30 C 0.9162(3) 0.47663(18) 0.34457(15) 0.0585(8) Uani 1.000000 .
H30 H 0.9485(3) 0.42361(18) 0.33803(15) 0.0702(9) Uiso 1.000000 R
C21 C 0.4581(3) 0.80895(18) 0.45536(14) 0.0645(8) Uani 1.000000 .
H21 H 0.5152(3) 0.85153(18) 0.45934(14) 0.0774(10) Uiso 1.000000 R
C39 C 0.3907(3) 0.61274(16) 0.26262(15) 0.0538(7) Uani 1.000000 .
H39 H 0.3467(3) 0.58860(16) 0.29812(15) 0.0646(8) Uiso 1.000000 R
C14 C 0.2699(3) 0.58649(18) 0.61726(15) 0.0607(8) Uani 1.000000 .
H14 H 0.1887(3) 0.57329(18) 0.60980(15) 0.0728(10) Uiso 1.000000 R
C18 C 0.4794(3) 0.58018(19) 0.58783(14) 0.0621(8) Uani 1.000000 .
H18 H 0.5400(3) 0.56396(19) 0.56006(14) 0.0745(10) Uiso 1.000000 R
C23 C 0.2525(3) 0.76403(19) 0.45016(15) 0.0611(8) Uani 1.000000 .
H23 H 0.1698(3) 0.77656(19) 0.45053(15) 0.0734(10) Uiso 1.000000 R
C33 C 0.6352(3) 0.61639(18) 0.20531(15) 0.0588(8) Uani 1.000000 .
H33 H 0.5808(3) 0.62629(18) 0.16982(15) 0.0706(9) Uiso 1.000000 R
C44 C 0.3855(3) 0.70702(18) 0.27226(17) 0.0651(9) Uani 1.000000 .
H44a H 0.4282(3) 0.73475(18) 0.23846(17) 0.0781(10) Uiso 1.000000 R
H44b H 0.4260(3) 0.72127(18) 0.31105(17) 0.0781(10) Uiso 1.000000 R
C15 C 0.3006(4) 0.6302(2) 0.66931(17) 0.0801(11) Uani 1.000000 .
H15 H 0.2403(4) 0.6487(2) 0.69646(17) 0.0962(13) Uiso 1.000000 R
C32 C 1.1695(3) 0.4570(2) 0.35620(18) 0.0735(10) Uani 1.000000 .
H32a H 1.1343(3) 0.4166(2) 0.38395(18) 0.1102(14) Uiso 1.000000 R
H32b H 1.2556(3) 0.4604(2) 0.36351(18) 0.1102(14) Uiso 1.000000 R
H32c H 1.1550(3) 0.4405(2) 0.31378(18) 0.1102(14) Uiso 1.000000 R
C9 C 0.5014(4) 0.1801(2) 0.49591(19) 0.0801(11) Uani 1.000000 .
H9 H 0.5101(4) 0.1246(2) 0.50810(19) 0.0962(13) Uiso 1.000000 R
C38 C 0.6806(3) 0.7022(2) 0.22330(16) 0.0670(9) Uani 1.000000 .
H38a H 0.7364(3) 0.6973(2) 0.25818(16) 0.0804(11) Uiso 1.000000 R
H38b H 0.6121(3) 0.7360(2) 0.23677(16) 0.0804(11) Uiso 1.000000 R
C17 C 0.5095(4) 0.6233(2) 0.64069(17) 0.0828(11) Uani 1.000000 .
H17 H 0.5904(4) 0.6364(2) 0.64895(17) 0.0994(13) Uiso 1.000000 R
C43 C 0.2542(3) 0.7375(2) 0.27414(19) 0.0780(11) Uani 1.000000 .
H43a H 0.2133(3) 0.7127(2) 0.30974(19) 0.0936(13) Uiso 1.000000 R
H43b H 0.2533(3) 0.7977(2) 0.27948(19) 0.0936(13) Uiso 1.000000 R
C16 C 0.4195(5) 0.6475(2) 0.68126(18) 0.0911(13) Uani 1.000000 .
H16 H 0.4400(5) 0.6757(2) 0.71773(18) 0.1093(15) Uiso 1.000000 R
C40 C 0.3176(3) 0.5879(3) 0.20527(18) 0.0835(11) Uani 1.000000 .
H40a H 0.3587(3) 0.6083(3) 0.16821(18) 0.1002(13) Uiso 1.000000 R
H40b H 0.3140(3) 0.5274(3) 0.20269(18) 0.1002(13) Uiso 1.000000 R
C34 C 0.7388(4) 0.5652(2) 0.17904(18) 0.0856(11) Uani 1.000000 .
H34a H 0.7066(4) 0.5126(2) 0.16387(18) 0.1027(14) Uiso 1.000000 R
H34b H 0.7973(4) 0.5530(2) 0.21171(18) 0.1027(14) Uiso 1.000000 R
C11 C 0.5652(4) 0.2970(2) 0.43614(19) 0.0805(11) Uani 1.000000 .
H11 H 0.6184(4) 0.3193(2) 0.40677(19) 0.0966(13) Uiso 1.000000 R
C42 C 0.1874(4) 0.7158(3) 0.21570(19) 0.0877(12) Uani 1.000000 .
H42a H 0.1039(4) 0.7351(3) 0.21860(19) 0.1052(14) Uiso 1.000000 R
H42b H 0.2252(4) 0.7430(3) 0.18022(19) 0.1052(14) Uiso 1.000000 R
C10 C 0.5759(4) 0.2148(2) 0.4525(2) 0.0925(12) Uani 1.000000 .
H10 H 0.6346(4) 0.1819(2) 0.4331(2) 0.1110(15) Uiso 1.000000 R
C7 C 0.4029(4) 0.3119(2) 0.5048(2) 0.0910(13) Uani 1.000000 .
H7 H 0.3423(4) 0.3440(2) 0.5234(2) 0.1092(15) Uiso 1.000000 R
C37 C 0.7433(4) 0.7460(2) 0.1698(2) 0.0914(12) Uani 1.000000 .
H37a H 0.6848(4) 0.7570(2) 0.1368(2) 0.1097(15) Uiso 1.000000 R
H37b H 0.7745(4) 0.7993(2) 0.1842(2) 0.1097(15) Uiso 1.000000 R
C8 C 0.4143(4) 0.2288(2) 0.5212(2) 0.0991(14) Uani 1.000000 .
H8 H 0.3607(4) 0.2063(2) 0.5504(2) 0.1189(16) Uiso 1.000000 R
C25 C 0.3711(5) 0.9714(2) 0.4766(2) 0.1111(17) Uani 1.000000 .
H25a H 0.4213(5) 0.9576(2) 0.5118(2) 0.167(3) Uiso 1.000000 R
H25b H 0.3263(5) 1.0215(2) 0.4853(2) 0.167(3) Uiso 1.000000 R
H25c H 0.4216(5) 0.9799(2) 0.4405(2) 0.167(3) Uiso 1.000000 R
C35 C 0.8017(5) 0.6099(3) 0.1253(2) 0.1088(15) Uani 1.000000 .
H35a H 0.8708(5) 0.5769(3) 0.1116(2) 0.1305(19) Uiso 1.000000 R
H35b H 0.7461(5) 0.6152(3) 0.0903(2) 0.1305(19) Uiso 1.000000 R
C36 C 0.8446(4) 0.6952(3) 0.1440(2) 0.1109(16) Uani 1.000000 .
H36a H 0.9080(4) 0.6897(3) 0.1753(2) 0.1331(19) Uiso 1.000000 R
H36b H 0.8790(4) 0.7236(3) 0.1082(2) 0.1331(19) Uiso 1.000000 R
C41 C 0.1879(4) 0.6221(3) 0.2070(2) 0.0922(13) Uani 1.000000 .
H41a H 0.1469(4) 0.6086(3) 0.1681(2) 0.1107(15) Uiso 1.000000 R
H41b H 0.1433(4) 0.5955(3) 0.2407(2) 0.1107(15) Uiso 1.000000 R
B1 B 0.5210(4) 0.4435(2) 0.2434(2) 0.0687(10) Uani 1.000000 .
H1a H 0.4498(4) 0.4248(2) 0.2765(2) 0.0824(12) Uiso 1.000000 R
H1b H 0.6157(4) 0.4148(2) 0.2570(2) 0.0824(12) Uiso 1.000000 R
H1c H 0.5042(4) 0.4437(2) 0.1959(2) 0.0824(12) 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
P1 C1 1.859(3) . ?
P1 C39 1.846(3) . ?
P1 C33 1.826(3) . ?
P1 B1 1.937(3) . ?
O1 C5 1.361(3) . ?
O1 C2 1.371(3) . ?
O4 C29 1.369(3) . ?
O4 C32 1.421(4) . ?
O2 C12 1.224(3) . ?
O3 C22 1.368(4) . ?
O3 C25 1.417(5) . ?
C19 C20 1.382(4) . ?
C19 C24 1.389(4) . ?
C19 C3 1.468(4) . ?
C5 C4 1.360(4) . ?
C5 C6 1.456(4) . ?
C12 C4 1.480(4) . ?
C12 C13 1.475(4) . ?
C26 C1 1.526(4) . ?
C26 C31 1.377(4) . ?
C26 C27 1.388(4) . ?
C4 C3 1.441(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.490(4) . ?
C13 C14 1.394(4) . ?
C13 C18 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.390(4) . ?
C2 C3 1.352(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(4) . ?
C29 C28 1.387(4) . ?
C29 C30 1.376(4) . ?
C6 C11 1.370(4) . ?
C6 C7 1.360(4) . ?
C22 C21 1.365(5) . ?
C22 C23 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.373(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(4) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C21 H21 0.9300 . ?
C39 H39 0.9800 . ?
C39 C44 1.524(4) . ?
C39 C40 1.520(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.366(5) . ?
C23 H23 0.9300 . ?
C33 H33 0.9800 . ?
C33 C38 1.511(4) . ?
C33 C34 1.511(5) . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C44 C43 1.522(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(6) . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.357(6) . ?
C9 C8 1.348(5) . ?
C38 H38a 0.9700 . ?
C38 H38b 0.9700 . ?
C38 C37 1.510(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(5) . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C43 C42 1.492(5) . ?
C16 H16 0.9300 . ?
C40 H40a 0.9700 . ?
C40 H40b 0.9700 . ?
C40 C41 1.526(5) . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C34 C35 1.521(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.367(5) . ?
C42 H42a 0.9700 . ?
C42 H42b 0.9700 . ?
C42 C41 1.511(5) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.381(5) . ?
C37 H37a 0.9700 . ?
C37 H37b 0.9700 . ?
C37 C36 1.485(6) . ?
C8 H8 0.9300 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C35 C36 1.498(6) . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C41 H41a 0.9700 . ?
C41 H41b 0.9700 . ?
B1 H1a 1.0979 . ?
B1 H1b 1.1735 . ?
B1 H1c 1.0342 . ?

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
C39 P1 C1 104.16(13) . . ?
C33 P1 C1 106.82(14) . . ?
C33 P1 C39 107.10(14) . . ?
B1 P1 C1 115.30(15) . . ?
B1 P1 C39 109.49(15) . . ?
B1 P1 C33 113.30(16) . . ?
C2 O1 C5 107.9(2) . . ?
C32 O4 C29 117.2(2) . . ?
C25 O3 C22 117.1(3) . . ?
C24 C19 C20 117.8(3) . . ?
C3 C19 C20 121.3(2) . . ?
C3 C19 C24 120.9(2) . . ?
C4 C5 O1 108.9(2) . . ?
C6 C5 O1 115.0(2) . . ?
C6 C5 C4 136.0(3) . . ?
C4 C12 O2 121.5(3) . . ?
C13 C12 O2 120.7(3) . . ?
C13 C12 C4 117.8(2) . . ?
C31 C26 C1 122.5(2) . . ?
C27 C26 C1 119.8(2) . . ?
C27 C26 C31 117.8(3) . . ?
C12 C4 C5 129.4(2) . . ?
C3 C4 C5 107.5(2) . . ?
C3 C4 C12 123.1(2) . . ?
C26 C1 P1 115.26(18) . . ?
H1 C1 P1 105.8 . . ?
H1 C1 C26 105.65(14) . . ?
C2 C1 P1 111.29(18) . . ?
C2 C1 C26 112.4(2) . . ?
C2 C1 H1 105.58(14) . . ?
C14 C13 C12 119.1(3) . . ?
C18 C13 C12 122.0(3) . . ?
C18 C13 C14 118.8(3) . . ?
H31 C31 C26 119.2 . . ?
C30 C31 C26 121.6(3) . . ?
C30 C31 H31 119.21(17) . . ?
C1 C2 O1 116.8(2) . . ?
C3 C2 O1 110.3(2) . . ?
C3 C2 C1 132.9(2) . . ?
H20 C20 C19 119.54(16) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.2 . . ?
C28 C29 O4 116.1(3) . . ?
C30 C29 O4 125.0(3) . . ?
C30 C29 C28 119.0(3) . . ?
C11 C6 C5 121.1(3) . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 C11 116.6(3) . . ?
C21 C22 O3 125.1(3) . . ?
C23 C22 O3 115.0(3) . . ?
C23 C22 C21 119.9(3) . . ?
H24 C24 C19 119.5 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 H24 119.58(19) . . ?
C4 C3 C19 126.9(2) . . ?
C2 C3 C19 127.7(2) . . ?
C2 C3 C4 105.4(2) . . ?
H27 C27 C26 119.20(16) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 120.7(3) . . ?
H28 C28 C29 119.7 . . ?
H28 C28 C27 119.64(17) . . ?
C29 C30 C31 119.7(3) . . ?
H30 C30 C31 120.27(17) . . ?
H30 C30 C29 120.0 . . ?
C22 C21 C20 119.7(3) . . ?
H21 C21 C20 120.2 . . ?
H21 C21 C22 120.10(18) . . ?
H39 C39 P1 105.6 . . ?
C44 C39 P1 118.5(2) . . ?
C44 C39 H39 105.45(18) . . ?
C40 C39 P1 110.6(2) . . ?
C40 C39 H39 105.3(2) . . ?
C40 C39 C44 110.4(3) . . ?
H14 C14 C13 119.85(18) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.7 . . ?
H18 C18 C13 119.79(17) . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
H23 C23 C22 119.8 . . ?
H23 C23 C24 119.79(19) . . ?
H33 C33 P1 104.5 . . ?
C38 C33 P1 117.1(2) . . ?
C38 C33 H33 104.59(19) . . ?
C34 C33 P1 114.4(2) . . ?
C34 C33 H33 105.0(2) . . ?
C34 C33 C38 109.8(3) . . ?
H44a C44 C39 109.5 . . ?
H44b C44 C39 109.4 . . ?
H44b C44 H44a 108.1 . . ?
C43 C44 C39 110.8(3) . . ?
C43 C44 H44a 109.3(2) . . ?
C43 C44 H44b 109.7(2) . . ?
H15 C15 C14 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1(2) . . ?
H32a C32 O4 109.1 . . ?
H32b C32 O4 109.6 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 O4 109.8 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 120.8(2) . . ?
C8 C9 C10 117.9(3) . . ?
H38a C38 C33 109.32(19) . . ?
H38b C38 C33 109.08(18) . . ?
H38b C38 H38a 107.8 . . ?
C37 C38 C33 112.2(3) . . ?
C37 C38 H38a 109.5 . . ?
C37 C38 H38b 108.7 . . ?
H17 C17 C18 120.2(2) . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
H43a C43 C44 109.2(2) . . ?
H43b C43 C44 109.28(18) . . ?
H43b C43 H43a 108.0 . . ?
C42 C43 C44 111.7(3) . . ?
C42 C43 H43a 109.7 . . ?
C42 C43 H43b 109.0 . . ?
C17 C16 C15 121.0(4) . . ?
H16 C16 C15 119.3(2) . . ?
H16 C16 C17 119.7 . . ?
H40a C40 C39 109.1 . . ?
H40b C40 C39 109.2 . . ?
H40b C40 H40a 107.9 . . ?
C41 C40 C39 112.3(3) . . ?
C41 C40 H40a 109.4(3) . . ?
C41 C40 H40b 108.7(2) . . ?
H34a C34 C33 108.7 . . ?
H34b C34 C33 109.9 . . ?
H34b C34 H34a 107.9 . . ?
C35 C34 C33 111.7(3) . . ?
C35 C34 H34a 108.6(2) . . ?
C35 C34 H34b 109.9(3) . . ?
H11 C11 C6 119.1 . . ?
C10 C11 C6 121.7(4) . . ?
C10 C11 H11 119.2(3) . . ?
H42a C42 C43 109.7 . . ?
H42b C42 C43 110.0 . . ?
H42b C42 H42a 108.2 . . ?
C41 C42 C43 109.4(3) . . ?
C41 C42 H42a 109.2(2) . . ?
C41 C42 H42b 110.3(3) . . ?
C11 C10 C9 121.1(4) . . ?
H10 C10 C9 119.5(2) . . ?
H10 C10 C11 119.3 . . ?
H7 C7 C6 119.4 . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.2(3) . . ?
H37a C37 C38 109.6 . . ?
H37b C37 C38 109.0 . . ?
H37b C37 H37a 107.9 . . ?
C36 C37 C38 111.7(4) . . ?
C36 C37 H37a 109.0(3) . . ?
C36 C37 H37b 109.6(2) . . ?
C7 C8 C9 121.2(4) . . ?
H8 C8 C9 119.7(2) . . ?
H8 C8 C7 119.1 . . ?
H25a C25 O3 109.5 . . ?
H25b C25 O3 109.3 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 O3 109.6 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H35a C35 C34 109.2 . . ?
H35b C35 C34 109.9 . . ?
H35b C35 H35a 107.9 . . ?
C36 C35 C34 111.5(4) . . ?
C36 C35 H35a 109.3(3) . . ?
C36 C35 H35b 109.0(3) . . ?
C35 C36 C37 111.2(4) . . ?
H36a C36 C37 109.3 . . ?
H36a C36 C35 109.2(3) . . ?
H36b C36 C37 109.2 . . ?
H36b C36 C35 109.7(2) . . ?
H36b C36 H36a 108.1 . . ?
C42 C41 C40 111.2(3) . . ?
H41a C41 C40 109.5 . . ?
H41a C41 C42 108.9(2) . . ?
H41b C41 C40 109.4 . . ?
H41b C41 C42 109.9(3) . . ?
H41b C41 H41a 107.9 . . ?
H1a B1 P1 102.3 . . ?
H1b B1 P1 103.2 . . ?
H1b B1 H1a 111.3 . . ?
H1c B1 P1 102.9 . . ?
H1c B1 H1a 120.6 . . ?
H1c B1 H1b 113.8 . . ?

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
P1 C1 C26 C31 -59.5(2) . . . . ?
P1 C1 C26 C27 120.7(2) . . . . ?
P1 C1 C2 O1 74.78(19) . . . . ?
P1 C1 C2 C3 -106.1(2) . . . . ?
P1 C39 C44 C43 -177.4(3) . . . . ?
P1 C39 C40 C41 174.3(3) . . . . ?
P1 C33 C38 C37 -172.6(3) . . . . ?
P1 C33 C34 C35 171.5(3) . . . . ?
O1 C5 C4 C12 -177.8(2) . . . . ?
O1 C5 C4 C3 -1.0(2) . . . . ?
O1 C5 C6 C11 6.7(3) . . . . ?
O1 C5 C6 C7 -174.1(3) . . . . ?
O1 C2 C1 C26 -56.2(3) . . . . ?
O1 C2 C3 C19 -179.5(2) . . . . ?
O1 C2 C3 C4 -2.0(3) . . . . ?
O4 C29 C28 C27 -179.8(3) . . . . ?
O4 C29 C30 C31 -180.0(3) . . . . ?
O2 C12 C4 C5 -64.6(4) . . . . ?
O2 C12 C4 C3 119.1(3) . . . . ?
O2 C12 C13 C14 -16.6(3) . . . . ?
O2 C12 C13 C18 160.2(3) . . . . ?
O3 C22 C21 C20 180.0(3) . . . . ?
O3 C22 C23 C24 -179.4(3) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C19 C24 C23 C22 -1.1(4) . . . . ?
C19 C3 C4 C5 179.4(3) . . . . ?
C19 C3 C4 C12 -3.6(3) . . . . ?
C19 C3 C2 C1 1.3(4) . . . . ?
C5 C4 C12 C13 115.8(3) . . . . ?
C5 C4 C3 C2 1.8(3) . . . . ?
C5 C6 C11 C10 178.3(4) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
C12 C4 C3 C2 178.9(3) . . . . ?
C12 C13 C14 C15 177.2(3) . . . . ?
C12 C13 C18 C17 -176.3(3) . . . . ?
C26 C1 C2 C3 122.9(2) . . . . ?
C26 C31 C30 C29 0.3(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C4 C3 C2 C1 178.86(19) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C13 C18 C17 C16 -0.2(4) . . . . ?
C31 C30 C29 C28 0.1(4) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C6 C11 C10 C9 -0.4(5) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C39 C44 C43 C42 -58.2(3) . . . . ?
C39 C40 C41 C42 54.9(4) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C18 C17 C16 C15 -0.8(4) . . . . ?
C33 C38 C37 C36 -55.7(4) . . . . ?
C33 C34 C35 C36 55.3(4) . . . . ?
C44 C43 C42 C41 59.3(4) . . . . ?
C38 C37 C36 C35 55.1(4) . . . . ?
C43 C42 C41 C40 -57.2(4) . . . . ?
C34 C35 C36 C37 -55.0(5) . . . . ?


_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_1
_database_code_depnum_ccdc_archive 'CCDC 2239716'
loop_
_audit_author_name
_audit_author_address
'zhen yun Dai'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-03-17 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H62 Cl2 Cu2 O4 P2'
_chemical_formula_weight         1395.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6011(3)
_cell_length_b                   21.4880(4)
_cell_length_c                   16.3102(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.8660(10)
_cell_angle_gamma                90
_cell_volume                     6945.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.6905
_cell_measurement_theta_max      27.342

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.787
_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      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114719
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12224
_reflns_number_gt                10348
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.0961P)²+2.4438P] 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         12224
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.08691(11) 0.33261(11) 0.87633(15) 0.0388(5) Uani 1 1 d . . . . .
C2 C 0.07811(13) 0.32077(14) 0.95585(16) 0.0525(6) Uani 1 1 d . . . . .
H2 H 0.098173 0.286066 0.986566 0.063 Uiso 1 1 calc R U . . .
C3 C 0.03934(16) 0.36068(17) 0.98982(18) 0.0660(8) Uani 1 1 d . . . . .
H3 H 0.033275 0.352285 1.043173 0.079 Uiso 1 1 calc R U . . .
C4 C 0.00982(15) 0.41240(15) 0.9458(2) 0.0626(8) Uani 1 1 d . . . . .
H4 H -0.015499 0.439242 0.969497 0.075 Uiso 1 1 calc R U . . .
C5 C 0.01789(16) 0.42433(14) 0.8662(2) 0.0656(8) Uani 1 1 d . . . . .
H5 H -0.002964 0.458685 0.835290 0.079 Uiso 1 1 calc R U . . .
C6 C 0.05706(15) 0.38512(12) 0.83227(19) 0.0570(7) Uani 1 1 d . . . . .
H6 H 0.063502 0.394051 0.779253 0.068 Uiso 1 1 calc R U . . .
C7 C 0.17977(12) 0.22452(11) 0.89885(15) 0.0431(5) Uani 1 1 d . . . . .
C8 C 0.14571(15) 0.18282(14) 0.93741(19) 0.0587(7) Uani 1 1 d . . . . .
H8 H 0.099178 0.185960 0.927504 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1809(2) 0.13652(17) 0.9907(2) 0.0766(10) Uani 1 1 d . . . . .
H9 H 0.158214 0.108927 1.016966 0.092 Uiso 1 1 calc R U . . .
C10 C 0.2495(2) 0.13165(17) 1.0043(2) 0.0821(11) Uani 1 1 d . . . . .
H10 H 0.273118 0.100985 1.040588 0.099 Uiso 1 1 calc R U . . .
C11 C 0.28327(18) 0.17120(18) 0.9652(3) 0.0819(11) Uani 1 1 d . . . . .
H11 H 0.329586 0.166902 0.973929 0.098 Uiso 1 1 calc R U . . .
C12 C 0.24856(14) 0.21781(14) 0.9126(2) 0.0602(7) Uani 1 1 d . . . . .
H12 H 0.271800 0.244862 0.886187 0.072 Uiso 1 1 calc R U . . .
C13 C 0.07345(11) 0.23817(10) 0.74475(14) 0.0365(5) Uani 1 1 d . . . . .
H13 H 0.043211 0.219797 0.775226 0.044 Uiso 1 1 calc R U . . .
C14 C 0.03026(12) 0.27789(11) 0.67407(15) 0.0423(5) Uani 1 1 d . . . . .
C15 C -0.03882(15) 0.27980(17) 0.6630(2) 0.0687(8) Uani 1 1 d . . . . .
H15 H -0.058118 0.257000 0.698713 0.082 Uiso 1 1 calc R U . . .
C16 C -0.07951(18) 0.3163(2) 0.5975(3) 0.0942(13) Uani 1 1 d . . . . .
H16 H -0.126022 0.316619 0.589030 0.113 Uiso 1 1 calc R U . . .
C17 C -0.0515(2) 0.35113(18) 0.5464(2) 0.0809(11) Uani 1 1 d . . . . .
H17 H -0.078687 0.376526 0.504693 0.097 Uiso 1 1 calc R U . . .
C18 C 0.01623(19) 0.34878(15) 0.55626(19) 0.0680(9) Uani 1 1 d . . . . .
H18 H 0.035155 0.371779 0.520315 0.082 Uiso 1 1 calc R U . . .
C19 C 0.05708(15) 0.31221(13) 0.61977(17) 0.0520(6) Uani 1 1 d . . . . .
H19 H 0.103271 0.310807 0.625836 0.062 Uiso 1 1 calc R U . . .
C20 C 0.10803(11) 0.18570(10) 0.71458(15) 0.0380(5) Uani 1 1 d . . . . .
C21 C 0.10446(12) 0.12308(11) 0.72168(15) 0.0413(5) Uani 1 1 d . . . . .
C22 C 0.15688(12) 0.09821(11) 0.68754(16) 0.0440(5) Uani 1 1 d . . . . .
C23 C 0.18738(12) 0.14750(11) 0.66112(16) 0.0434(5) Uani 1 1 d . . . . .
C24 C 0.05945(13) 0.08761(11) 0.76108(17) 0.0486(6) Uani 1 1 d . . . . .
C25 C 0.08529(17) 0.04339(15) 0.8226(2) 0.0710(9) Uani 1 1 d . . . . .
H25 H 0.131388 0.035278 0.838416 0.085 Uiso 1 1 calc R U . . .
C26 C 0.0435(2) 0.01086(19) 0.8610(3) 0.0957(13) Uani 1 1 d . . . . .
H26 H 0.061723 -0.018560 0.902789 0.115 Uiso 1 1 calc R U . . .
C27 C -0.0240(2) 0.0218(2) 0.8380(3) 0.0935(13) Uani 1 1 d . . . . .
H27 H -0.051903 -0.000390 0.863834 0.112 Uiso 1 1 calc R U . . .
C28 C -0.05078(18) 0.0646(2) 0.7779(3) 0.0836(11) Uani 1 1 d . . . . .
H28 H -0.096996 0.072078 0.763021 0.100 Uiso 1 1 calc R U . . .
C29 C -0.00966(14) 0.09816(15) 0.7375(2) 0.0618(7) Uani 1 1 d . . . . .
H29 H -0.028587 0.127127 0.695387 0.074 Uiso 1 1 calc R U . . .
C30 C 0.17432(14) 0.03130(12) 0.68272(19) 0.0516(6) Uani 1 1 d . . . . .
C31 C 0.24469(13) 0.01209(12) 0.72616(18) 0.0509(6) Uani 1 1 d . . . . .
C32 C 0.26891(17) -0.04443(14) 0.7067(2) 0.0681(8) Uani 1 1 d . . . . .
H32 H 0.242034 -0.069667 0.664580 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3334(2) -0.06330(19) 0.7503(3) 0.0905(13) Uani 1 1 d . . . . .
H33 H 0.349624 -0.101323 0.737077 0.109 Uiso 1 1 calc R U . . .
C34 C 0.3731(2) -0.0274(2) 0.8116(3) 0.0961(14) Uani 1 1 d . . . . .
H34 H 0.415858 -0.041222 0.841025 0.115 Uiso 1 1 calc R U . . .
C35 C 0.3510(2) 0.0286(2) 0.8305(3) 0.0986(13) Uani 1 1 d . . . . .
H35 H 0.379145 0.053556 0.871786 0.118 Uiso 1 1 calc R U . . .
C36 C 0.28643(17) 0.04903(17) 0.7886(2) 0.0719(9) Uani 1 1 d . . . . .
H36 H 0.271227 0.087347 0.802421 0.086 Uiso 1 1 calc R U . . .
C37 C 0.24116(13) 0.15319(13) 0.61879(17) 0.0502(6) Uani 1 1 d . . . . .
C38 C 0.24848(19) 0.10909(16) 0.5605(2) 0.0726(9) Uani 1 1 d . . . . .
H38 H 0.218619 0.075814 0.546534 0.087 Uiso 1 1 calc R U . . .
C39 C 0.3016(3) 0.1151(2) 0.5226(3) 0.1024(15) Uani 1 1 d . . . . .
H39 H 0.307418 0.085119 0.484159 0.123 Uiso 1 1 calc R U . . .
C40 C 0.3439(2) 0.1634(3) 0.5409(3) 0.1023(15) Uani 1 1 d . . . . .
H40 H 0.378288 0.167229 0.514252 0.123 Uiso 1 1 calc R U . . .
C41 C 0.33706(19) 0.2074(2) 0.5988(3) 0.0908(12) Uani 1 1 d . . . . .
H41 H 0.367151 0.240509 0.612086 0.109 Uiso 1 1 calc R U . . .
C42 C 0.28565(15) 0.20243(16) 0.6372(2) 0.0655(8) Uani 1 1 d . . . . .
H42 H 0.280840 0.232591 0.676045 0.079 Uiso 1 1 calc R U . . .
C43 C 0.42833(11) 0.43145(10) 0.64000(15) 0.0372(5) Uani 1 1 d . . . . .
C44 C 0.45831(14) 0.38134(12) 0.68900(18) 0.0523(6) Uani 1 1 d . . . . .
H44 H 0.452858 0.376133 0.743331 0.063 Uiso 1 1 calc R U . . .
C45 C 0.49627(16) 0.33888(13) 0.6583(2) 0.0618(8) Uani 1 1 d . . . . .
H45 H 0.517256 0.306055 0.692601 0.074 Uiso 1 1 calc R U . . .
C46 C 0.50304(15) 0.34507(15) 0.5775(2) 0.0651(8) Uani 1 1 d . . . . .
H46 H 0.527816 0.316021 0.556347 0.078 Uiso 1 1 calc R U . . .
C47 C 0.47334(16) 0.39395(18) 0.5281(2) 0.0701(9) Uani 1 1 d . . . . .
H47 H 0.478179 0.398224 0.473309 0.084 Uiso 1 1 calc R U . . .
C48 C 0.43576(14) 0.43763(15) 0.55886(17) 0.0559(7) Uani 1 1 d . . . . .
H48 H 0.415738 0.470884 0.524738 0.067 Uiso 1 1 calc R U . . .
C49 C 0.33487(12) 0.53766(11) 0.59809(15) 0.0426(5) Uani 1 1 d . . . . .
C50 C 0.26554(15) 0.53822(17) 0.5706(2) 0.0766(10) Uani 1 1 d . . . . .
H50 H 0.240271 0.512012 0.595266 0.092 Uiso 1 1 calc R U . . .
C51 C 0.2339(2) 0.5784(3) 0.5056(4) 0.131(2) Uani 1 1 d . . . . .
H51 H 0.187132 0.577901 0.484957 0.157 Uiso 1 1 calc R U . . .
C52 C 0.2709(3) 0.6192(2) 0.4709(3) 0.1150(17) Uani 1 1 d . . . . .
H52 H 0.248971 0.647038 0.428739 0.138 Uiso 1 1 calc R U . . .
C53 C 0.3386(2) 0.61865(17) 0.4983(2) 0.0819(11) Uani 1 1 d . . . . .
H53 H 0.363587 0.645410 0.473973 0.098 Uiso 1 1 calc R U . . .
C54 C 0.37083(16) 0.57874(14) 0.56187(19) 0.0595(7) Uani 1 1 d . . . . .
H54 H 0.417692 0.579251 0.581051 0.071 Uiso 1 1 calc R U . . .
C55 C 0.43258(11) 0.53268(10) 0.76292(15) 0.0378(5) Uani 1 1 d . . . . .
H55 H 0.463246 0.552368 0.734146 0.045 Uiso 1 1 calc R U . . .
C56 C 0.47566(12) 0.49426(11) 0.83601(15) 0.0417(5) Uani 1 1 d . . . . .
C57 C 0.44805(14) 0.45836(12) 0.88775(16) 0.0500(6) Uani 1 1 d . . . . .
H57 H 0.401510 0.457942 0.879060 0.060 Uiso 1 1 calc R U . . .
C58 C 0.48879(18) 0.42275(14) 0.95279(18) 0.0627(8) Uani 1 1 d . . . . .
H58 H 0.469437 0.398652 0.987226 0.075 Uiso 1 1 calc R U . . .
C59 C 0.55695(18) 0.42304(17) 0.9663(2) 0.0724(10) Uani 1 1 d . . . . .
H59 H 0.584040 0.398417 1.009023 0.087 Uiso 1 1 calc R U . . .
C60 C 0.58545(16) 0.45923(19) 0.9173(2) 0.0775(10) Uani 1 1 d . . . . .
H60 H 0.632143 0.460068 0.927841 0.093 Uiso 1 1 calc R U . . .
C61 C 0.54521(14) 0.49539(15) 0.8511(2) 0.0597(7) Uani 1 1 d . . . . .
H61 H 0.565022 0.519900 0.817551 0.072 Uiso 1 1 calc R U . . .
C62 C 0.39252(12) 0.58320(11) 0.78798(15) 0.0396(5) Uani 1 1 d . . . . .
C64 C 0.31101(12) 0.61775(11) 0.84065(15) 0.0417(5) Uani 1 1 d . . . . .
C65 C 0.33440(12) 0.66764(11) 0.80633(16) 0.0424(5) Uani 1 1 d . . . . .
C66 C 0.38817(12) 0.64584(11) 0.77250(16) 0.0418(5) Uani 1 1 d . . . . .
C67 C 0.26133(13) 0.61018(14) 0.88909(17) 0.0509(6) Uani 1 1 d . . . . .
C68 C 0.22848(16) 0.55450(18) 0.8891(2) 0.0679(8) Uani 1 1 d . . . . .
H68 H 0.238277 0.520772 0.858750 0.081 Uiso 1 1 calc R U . . .
C69 C 0.1804(2) 0.5486(3) 0.9345(3) 0.0972(14) Uani 1 1 d . . . . .
H69 H 0.157737 0.511168 0.934297 0.117 Uiso 1 1 calc R U . . .
C70 C 0.1669(2) 0.5990(3) 0.9800(3) 0.1058(16) Uani 1 1 d . . . . .
H70 H 0.134855 0.595256 1.010331 0.127 Uiso 1 1 calc R U . . .
C71 C 0.1994(3) 0.6536(3) 0.9809(3) 0.1078(16) Uani 1 1 d . . . . .
H71 H 0.189618 0.687163 1.011462 0.129 Uiso 1 1 calc R U . . .
C72 C 0.2476(2) 0.65956(18) 0.9364(2) 0.0783(10) Uani 1 1 d . . . . .
H72 H 0.270814 0.696892 0.938271 0.094 Uiso 1 1 calc R U . . .
C73 C 0.31040(13) 0.73340(12) 0.80364(18) 0.0489(6) Uani 1 1 d . . . . .
C74 C 0.24047(13) 0.74756(12) 0.75256(17) 0.0494(6) Uani 1 1 d . . . . .
C75 C 0.19791(17) 0.70312(16) 0.7059(2) 0.0703(9) Uani 1 1 d . . . . .
H75 H 0.212534 0.662213 0.705392 0.084 Uiso 1 1 calc R U . . .
C76 C 0.1326(2) 0.7197(2) 0.6592(3) 0.0944(12) Uani 1 1 d . . . . .
H76 H 0.103099 0.689579 0.629138 0.113 Uiso 1 1 calc R U . . .
C77 C 0.1121(2) 0.7808(2) 0.6579(3) 0.0947(14) Uani 1 1 d . . . . .
H77 H 0.068989 0.791891 0.625836 0.114 Uiso 1 1 calc R U . . .
C78 C 0.1533(2) 0.82391(19) 0.7020(3) 0.0846(11) Uani 1 1 d . . . . .
H78 H 0.139013 0.865089 0.700027 0.101 Uiso 1 1 calc R U . . .
C79 C 0.21670(17) 0.80813(14) 0.7504(2) 0.0655(8) Uani 1 1 d . . . . .
H79 H 0.244326 0.838648 0.782514 0.079 Uiso 1 1 calc R U . . .
C80 C 0.42757(14) 0.68256(11) 0.72640(17) 0.0484(6) Uani 1 1 d . . . . .
C81 C 0.39551(18) 0.72518(14) 0.6644(2) 0.0671(8) Uani 1 1 d . . . . .
H81 H 0.349104 0.730879 0.652403 0.081 Uiso 1 1 calc R U . . .
C82 C 0.4322(2) 0.75929(17) 0.6202(3) 0.0880(12) Uani 1 1 d . . . . .
H82 H 0.410357 0.787976 0.579229 0.106 Uiso 1 1 calc R U . . .
C83 C 0.5003(2) 0.7510(2) 0.6365(3) 0.0915(12) Uani 1 1 d . . . . .
H83 H 0.524495 0.773448 0.606040 0.110 Uiso 1 1 calc R U . . .
C84 C 0.53263(19) 0.70986(18) 0.6972(3) 0.0796(10) Uani 1 1 d . . . . .
H84 H 0.578988 0.704260 0.708220 0.095 Uiso 1 1 calc R U . . .
C85 C 0.49656(15) 0.67600(14) 0.7431(2) 0.0600(7) Uani 1 1 d . . . . .
H85 H 0.519312 0.648687 0.785502 0.072 Uiso 1 1 calc R U . . .
Cl05 Cl 0.18854(3) 0.43678(3) 0.70837(6) 0.0633(2) Uani 1 1 d . . . . .
Cl06 Cl 0.32185(4) 0.33373(4) 0.79771(6) 0.0672(2) Uani 1 1 d . . . . .
Cu01 Cu 0.30198(2) 0.42680(2) 0.72770(2) 0.04856(12) Uani 1 1 d . . . . .
Cu02 Cu 0.20752(2) 0.34249(2) 0.77838(2) 0.05112(12) Uani 1 1 d . . . . .
O1 O 0.15806(8) 0.20168(7) 0.67720(11) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.13206(11) -0.00592(10) 0.64650(18) 0.0778(7) Uani 1 1 d . . . . .
O3 O 0.34568(8) 0.56543(7) 0.82913(11) 0.0417(4) Uani 1 1 d . . . . .
O4 O 0.34809(11) 0.77408(10) 0.84005(17) 0.0785(7) Uani 1 1 d . . . . .
P1 P 0.13824(3) 0.28523(3) 0.82504(4) 0.03570(14) Uani 1 1 d . . . . .
P2 P 0.37331(3) 0.48184(3) 0.68219(4) 0.03482(14) 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
C1 C6 1.388(4) . ?
C1 C2 1.381(4) . ?
C1 P1 1.827(2) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.381(4) . ?
C7 C8 1.390(4) . ?
C7 P1 1.822(2) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C20 1.487(3) . ?
C13 C14 1.513(3) . ?
C13 P1 1.888(2) . ?
C13 H13 0.9800 . ?
C14 C15 1.385(4) . ?
C14 C19 1.379(4) . ?
C15 C16 1.402(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.354(3) . ?
C20 O1 1.377(3) . ?
C21 C22 1.446(3) . ?
C21 C24 1.476(3) . ?
C22 C23 1.360(4) . ?
C22 C30 1.489(3) . ?
C23 O1 1.369(3) . ?
C23 C37 1.462(4) . ?
C24 C25 1.378(4) . ?
C24 C29 1.388(4) . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.358(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.348(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.406(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O2 1.210(3) . ?
C30 C31 1.487(4) . ?
C31 C32 1.383(4) . ?
C31 C36 1.389(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.347(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.351(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.378(4) . ?
C37 C38 1.380(4) . ?
C38 C39 1.402(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.336(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.382(4) . ?
C43 C48 1.380(4) . ?
C43 P2 1.832(2) . ?
C44 C45 1.381(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.363(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.395(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.375(4) . ?
C49 C54 1.384(4) . ?
C49 P2 1.831(2) . ?
C50 C51 1.385(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.379(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.343(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C62 1.487(3) . ?
C55 C56 1.521(3) . ?
C55 P2 1.881(2) . ?
C55 H55 0.9800 . ?
C56 C61 1.386(4) . ?
C56 C57 1.376(4) . ?
C57 C58 1.389(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.361(5) . ?
C58 H58 0.9300 . ?
C59 C60 1.357(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.403(5) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C66 1.368(3) . ?
C62 O3 1.372(3) . ?
C64 C65 1.357(4) . ?
C64 O3 1.372(3) . ?
C64 C67 1.463(4) . ?
C65 C66 1.444(3) . ?
C65 C73 1.494(3) . ?
C66 C80 1.477(4) . ?
C67 C68 1.374(4) . ?
C67 C72 1.386(4) . ?
C68 C69 1.396(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.384(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.348(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.387(5) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 O4 1.211(3) . ?
C73 C74 1.485(4) . ?
C74 C75 1.377(4) . ?
C74 C79 1.388(4) . ?
C75 C76 1.399(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.377(6) . ?
C76 H76 0.9300 . ?
C77 C78 1.328(6) . ?
C77 H77 0.9300 . ?
C78 C79 1.372(5) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C85 1.379(4) . ?
C80 C81 1.390(4) . ?
C81 C82 1.388(5) . ?
C81 H81 0.9300 . ?
C82 C83 1.365(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.358(6) . ?
C83 H83 0.9300 . ?
C84 C85 1.395(4) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
Cl05 Cu01 2.2811(7) . ?
Cl05 Cu02 2.3061(8) . ?
Cl06 Cu01 2.2836(8) . ?
Cl06 Cu02 2.2971(8) . ?
Cu01 P2 2.1693(6) . ?
Cu01 Cu02 2.9379(4) . ?
Cu02 P1 2.1735(6) . ?

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
C6 C1 C2 118.8(2) . . ?
C6 C1 P1 116.49(19) . . ?
C2 C1 P1 124.62(19) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 P1 117.2(2) . . ?
C8 C7 P1 123.8(2) . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.6(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C20 C13 C14 114.25(19) . . ?
C20 C13 P1 108.89(15) . . ?
C14 C13 P1 112.54(16) . . ?
C20 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
P1 C13 H13 106.9 . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 C13 119.0(2) . . ?
C19 C14 C13 122.4(2) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 O1 110.5(2) . . ?
C21 C20 C13 133.1(2) . . ?
O1 C20 C13 116.21(19) . . ?
C20 C21 C22 105.7(2) . . ?
C20 C21 C24 127.3(2) . . ?
C22 C21 C24 126.9(2) . . ?
C23 C22 C21 107.0(2) . . ?
C23 C22 C30 126.6(2) . . ?
C21 C22 C30 126.4(2) . . ?
C22 C23 O1 109.6(2) . . ?
C22 C23 C37 133.6(2) . . ?
O1 C23 C37 116.8(2) . . ?
C25 C24 C29 118.5(3) . . ?
C25 C24 C21 120.6(2) . . ?
C29 C24 C21 120.9(2) . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.3(3) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
O2 C30 C31 121.8(2) . . ?
O2 C30 C22 120.8(2) . . ?
C31 C30 C22 117.4(2) . . ?
C32 C31 C36 118.7(3) . . ?
C32 C31 C30 120.0(3) . . ?
C36 C31 C30 121.2(3) . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C37 C38 119.1(3) . . ?
C42 C37 C23 120.4(3) . . ?
C38 C37 C23 120.5(3) . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.6(3) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C48 118.7(2) . . ?
C44 C43 P2 117.90(19) . . ?
C48 C43 P2 123.07(19) . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 119.9(3) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C54 119.0(3) . . ?
C50 C49 P2 116.6(2) . . ?
C54 C49 P2 124.4(2) . . ?
C49 C50 C51 119.0(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 120.9(4) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 121.1(3) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?
C62 C55 C56 115.46(19) . . ?
C62 C55 P2 108.28(16) . . ?
C56 C55 P2 111.18(15) . . ?
C62 C55 H55 107.2 . . ?
C56 C55 H55 107.2 . . ?
P2 C55 H55 107.2 . . ?
C61 C56 C57 118.8(2) . . ?
C61 C56 C55 118.9(2) . . ?
C57 C56 C55 122.3(2) . . ?
C58 C57 C56 120.8(3) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 120.2(3) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.7(3) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C56 C61 C60 119.4(3) . . ?
C56 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C66 C62 O3 110.2(2) . . ?
C66 C62 C55 132.9(2) . . ?
O3 C62 C55 116.66(19) . . ?
C65 C64 O3 109.5(2) . . ?
C65 C64 C67 133.6(2) . . ?
O3 C64 C67 116.8(2) . . ?
C64 C65 C66 107.3(2) . . ?
C64 C65 C73 127.4(2) . . ?
C66 C65 C73 125.3(2) . . ?
C62 C66 C65 105.5(2) . . ?
C62 C66 C80 127.0(2) . . ?
C65 C66 C80 127.4(2) . . ?
C68 C67 C72 119.4(3) . . ?
C68 C67 C64 120.9(3) . . ?
C72 C67 C64 119.7(3) . . ?
C67 C68 C69 120.0(4) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 119.4(4) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C71 C70 C69 120.9(4) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 120.0(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 120.3(4) . . ?
C71 C72 H72 119.8 . . ?
C67 C72 H72 119.8 . . ?
O4 C73 C74 121.4(2) . . ?
O4 C73 C65 120.4(2) . . ?
C74 C73 C65 118.2(2) . . ?
C75 C74 C79 118.0(3) . . ?
C75 C74 C73 122.8(2) . . ?
C79 C74 C73 119.2(3) . . ?
C74 C75 C76 119.8(3) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C78 C77 C76 120.6(3) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C79 120.4(4) . . ?
C77 C78 H78 119.8 . . ?
C79 C78 H78 119.8 . . ?
C78 C79 C74 121.4(3) . . ?
C78 C79 H79 119.3 . . ?
C74 C79 H79 119.3 . . ?
C85 C80 C81 118.0(3) . . ?
C85 C80 C66 121.7(3) . . ?
C81 C80 C66 120.3(3) . . ?
C80 C81 C82 120.5(3) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.2(4) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C80 C85 C84 120.8(3) . . ?
C80 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
Cu01 Cl05 Cu02 79.65(2) . . ?
Cu01 Cl06 Cu02 79.79(3) . . ?
P2 Cu01 Cl05 131.73(3) . . ?
P2 Cu01 Cl06 127.08(3) . . ?
Cl05 Cu01 Cl06 100.86(3) . . ?
P2 Cu01 Cu02 174.41(2) . . ?
Cl05 Cu01 Cu02 50.55(2) . . ?
Cl06 Cu01 Cu02 50.307(19) . . ?
P1 Cu02 Cl06 130.72(3) . . ?
P1 Cu02 Cl05 129.21(3) . . ?
Cl06 Cu02 Cl05 99.71(3) . . ?
P1 Cu02 Cu01 175.17(2) . . ?
Cl06 Cu02 Cu01 49.91(2) . . ?
Cl05 Cu02 Cu01 49.801(18) . . ?
C23 O1 C20 107.19(18) . . ?
C62 O3 C64 107.52(18) . . ?
C7 P1 C1 108.81(11) . . ?
C7 P1 C13 100.96(11) . . ?
C1 P1 C13 103.19(10) . . ?
C7 P1 Cu02 113.70(8) . . ?
C1 P1 Cu02 111.25(8) . . ?
C13 P1 Cu02 117.89(7) . . ?
C49 P2 C43 106.92(11) . . ?
C49 P2 C55 102.05(11) . . ?
C43 P2 C55 104.85(10) . . ?
C49 P2 Cu01 114.75(8) . . ?
C43 P2 Cu01 110.66(7) . . ?
C55 P2 Cu01 116.61(7) . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.069

