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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yn36_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2011812'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;

_audit_creation_date             2020-08-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H41 N3 O2 P'
_chemical_formula_sum            'C27 H41 N3 O2 P'
_chemical_formula_weight         470.60
_chemical_absolute_configuration syn
_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 0.0180 0.0090 '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'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2960 0.4330 '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      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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3792(2)
_cell_length_b                   17.0809(4)
_cell_length_c                   18.6707(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2672.23(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.18
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1718 before and 0.0804 after correction.
The Ratio of minimum to maximum transmission is 0.4973.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13459
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.164
_diffrn_reflns_theta_min         3.507
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                4679
_reflns_number_total             5437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1907 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.050
_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)+(0.0369P)²+0.1130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C12(H12), C20(H20), C11(H11), C14(H14), C18(H18),
 C21(H21), C19(H19)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C9(H9A,H9B,H9C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C)
;
_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
P1 P 0.94157(6) 0.94287(3) 0.60041(3) 0.01308(12) Uani 1 1 d . . . . .
O1 O 0.7523(2) 0.86432(10) 0.17826(8) 0.0251(4) Uani 1 1 d . . . . .
N1 N 0.8011(2) 0.86165(10) 0.24348(10) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.9586(2) 0.84769(11) 0.45903(10) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.874(3) 0.8633(14) 0.4832(13) 0.018(6) Uiso 1 1 d . . . . .
C6 C 0.9879(3) 0.90380(13) 0.33799(13) 0.0208(5) Uani 1 1 d . . . . .
H6A H 0.9263 0.9486 0.3538 0.025 Uiso 1 1 calc R U . . .
H6B H 1.0995 0.9152 0.3471 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9566(2) 0.93270(11) 0.69647(11) 0.0146(4) Uani 1 1 d . . . . .
N3 N 0.9676(2) 1.03796(10) 0.58951(9) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.906(3) 1.0645(14) 0.6185(13) 0.020 Uiso 1 1 d . U . . .
C15 C 1.1139(2) 0.89949(12) 0.55813(11) 0.0134(4) Uani 1 1 d . . . . .
C13 C 1.4035(3) 0.88238(13) 0.55849(13) 0.0202(5) Uani 1 1 d . . . . .
H13 H 1.5020 0.8906 0.5802 0.024 Uiso 1 1 calc R U . . .
C26 C 1.2577(3) 1.10229(16) 0.52120(15) 0.0327(6) Uani 1 1 d . . . . .
H26A H 1.2627 1.0838 0.5697 0.049 Uiso 1 1 calc R U . . .
H26B H 1.3365 1.1424 0.5142 0.049 Uiso 1 1 calc R U . . .
H26C H 1.2781 1.0596 0.4890 0.049 Uiso 1 1 calc R U . . .
C17 C 1.0570(3) 0.97872(12) 0.73872(11) 0.0170(4) Uani 1 1 d . . . . .
H17 H 1.1183 1.0178 0.7176 0.020 Uiso 1 1 calc R U . . .
C12 C 1.3917(3) 0.84191(14) 0.49408(13) 0.0227(5) Uani 1 1 d . . . . .
H12 H 1.4835 0.8221 0.4728 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8711(3) 0.86381(14) 0.80266(13) 0.0233(5) Uani 1 1 d . . . . .
H20 H 0.8077 0.8257 0.8241 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9645(3) 0.89407(12) 0.25726(13) 0.0198(5) Uani 1 1 d . . . . .
C11 C 1.2459(3) 0.83070(14) 0.46126(12) 0.0234(5) Uani 1 1 d . . . . .
H11 H 1.2416 0.8038 0.4180 0.028 Uiso 1 1 calc R U . . .
C9 C 1.0890(3) 0.83940(14) 0.22397(13) 0.0243(5) Uani 1 1 d . . . . .
H9A H 1.0922 0.7912 0.2504 0.036 Uiso 1 1 calc R U . . .
H9B H 1.1920 0.8640 0.2256 0.036 Uiso 1 1 calc R U . . .
H9C H 1.0609 0.8288 0.1751 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9667(3) 1.06940(12) 0.51537(12) 0.0217(5) Uani 1 1 d . . . . .
H22 H 0.9990 1.0266 0.4836 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5416(3) 0.81128(13) 0.28113(12) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.5127 0.8649 0.2896 0.032 Uiso 1 1 calc R U . . .
H2B H 0.4870 0.7782 0.3148 0.032 Uiso 1 1 calc R U . . .
H2C H 0.5118 0.7968 0.2333 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7725(3) 0.72017(12) 0.26455(12) 0.0200(5) Uani 1 1 d . . . . .
H3A H 0.7624 0.7173 0.2134 0.030 Uiso 1 1 calc R U . . .
H3B H 0.7054 0.6813 0.2863 0.030 Uiso 1 1 calc R U . . .
H3C H 0.8815 0.7109 0.2779 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9396(3) 0.83278(12) 0.38299(11) 0.0173(4) Uani 1 1 d . . . . .
H5 H 1.0039 0.7873 0.3691 0.021 Uiso 1 1 calc R U . . .
C8 C 0.9723(3) 0.97435(14) 0.22088(14) 0.0296(6) Uani 1 1 d . . . . .
H8A H 0.9639 0.9679 0.1699 0.044 Uiso 1 1 calc R U . . .
H8B H 1.0721 0.9991 0.2322 0.044 Uiso 1 1 calc R U . . .
H8C H 0.8860 1.0064 0.2377 0.044 Uiso 1 1 calc R U . . .
C14 C 1.2642(2) 0.91011(12) 0.58929(12) 0.0164(4) Uani 1 1 d . . . . .
H14 H 1.2709 0.9369 0.6325 0.020 Uiso 1 1 calc R U . . .
C1 C 0.7218(3) 0.80161(12) 0.29030(11) 0.0164(5) Uani 1 1 d . . . . .
C25 C 1.0603(4) 1.20328(14) 0.55836(14) 0.0360(6) Uani 1 1 d . . . . .
H25A H 1.0705 1.1848 0.6067 0.054 Uiso 1 1 calc R U . . .
H25B H 0.9542 1.2230 0.5509 0.054 Uiso 1 1 calc R U . . .
H25C H 1.1362 1.2444 0.5500 0.054 Uiso 1 1 calc R U . . .
C18 C 1.0657(3) 0.96629(13) 0.81237(12) 0.0228(5) Uani 1 1 d . . . . .
H18 H 1.1333 0.9969 0.8402 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7638(3) 0.81623(12) 0.36889(11) 0.0171(5) Uani 1 1 d . . . . .
H4A H 0.7017 0.8603 0.3860 0.021 Uiso 1 1 calc R U . . .
H4B H 0.7325 0.7707 0.3966 0.021 Uiso 1 1 calc R U . . .
C10 C 1.1037(3) 0.85907(12) 0.49182(12) 0.0163(4) Uani 1 1 d . . . . .
C24 C 1.0920(3) 1.13577(13) 0.50643(12) 0.0239(5) Uani 1 1 d . . . . .
C21 C 0.8626(3) 0.87587(12) 0.72931(12) 0.0180(5) Uani 1 1 d . . . . .
H21 H 0.7934 0.8457 0.7018 0.022 Uiso 1 1 calc R U . . .
C27 C 1.0881(4) 1.16627(17) 0.42912(13) 0.0390(7) Uani 1 1 d . . . . .
H27A H 1.1745 1.2023 0.4219 0.058 Uiso 1 1 calc R U . . .
H27B H 0.9885 1.1924 0.4205 0.058 Uiso 1 1 calc R U . . .
H27C H 1.0989 1.1231 0.3965 0.058 Uiso 1 1 calc R U . . .
C19 C 0.9741(3) 0.90851(14) 0.84417(12) 0.0249(5) Uani 1 1 d . . . . .
H19 H 0.9815 0.8996 0.8932 0.030 Uiso 1 1 calc R U . . .
O2 O 0.79154(17) 0.90602(9) 0.57387(8) 0.0199(3) Uani 1 1 d . . . . .
C23 C 0.7963(3) 1.09198(17) 0.49470(16) 0.0379(7) Uani 1 1 d . . . . .
H23A H 0.7277 1.0473 0.4998 0.057 Uiso 1 1 calc R U . . .
H23B H 0.7945 1.1095 0.4459 0.057 Uiso 1 1 calc R U . . .
H23C H 0.7596 1.1333 0.5254 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C16 1.806(2) . ?
P1 N3 1.6514(17) . ?
P1 C15 1.805(2) . ?
P1 O2 1.4906(15) . ?
O1 N1 1.285(2) . ?
N1 C7 1.499(3) . ?
N1 C1 1.503(3) . ?
N2 H2 0.88(3) . ?
N2 C5 1.451(3) . ?
N2 C10 1.375(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.529(3) . ?
C6 C5 1.530(3) . ?
C16 C17 1.396(3) . ?
C16 C21 1.393(3) . ?
N3 H3 0.87(3) . ?
N3 C22 1.485(2) . ?
C15 C14 1.400(3) . ?
C15 C10 1.420(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.391(3) . ?
C13 C14 1.385(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C24 1.527(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C20 C19 1.389(3) . ?
C7 C9 1.532(3) . ?
C7 C8 1.532(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.408(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C24 1.554(3) . ?
C22 C23 1.529(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C1 1.529(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C1 1.532(3) . ?
C5 H5 0.9800 . ?
C5 C4 1.523(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 H14 0.9300 . ?
C1 C4 1.530(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.530(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C24 C27 1.535(3) . ?
C21 H21 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C19 H19 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 P1 C16 101.99(9) . . ?
N3 P1 C15 104.13(10) . . ?
C15 P1 C16 109.81(10) . . ?
O2 P1 C16 110.39(9) . . ?
O2 P1 N3 119.07(10) . . ?
O2 P1 C15 110.85(9) . . ?
O1 N1 C7 116.12(18) . . ?
O1 N1 C1 115.75(17) . . ?
C7 N1 C1 123.80(17) . . ?
C5 N2 H2 117.9(16) . . ?
C10 N2 H2 116.0(16) . . ?
C10 N2 C5 123.84(19) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C7 C6 C5 114.91(17) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C17 C16 P1 123.31(16) . . ?
C21 C16 P1 117.69(16) . . ?
C21 C16 C17 119.0(2) . . ?
P1 N3 H3 110.9(16) . . ?
C22 N3 P1 118.03(14) . . ?
C22 N3 H3 112.8(16) . . ?
C14 C15 P1 119.02(16) . . ?
C14 C15 C10 118.67(19) . . ?
C10 C15 P1 122.19(16) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C14 C13 C12 118.0(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
N1 C7 C6 109.06(17) . . ?
N1 C7 C9 109.11(18) . . ?
N1 C7 C8 107.08(18) . . ?
C6 C7 C9 112.25(18) . . ?
C6 C7 C8 109.53(19) . . ?
C8 C7 C9 109.66(19) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C10 121.5(2) . . ?
C10 C11 H11 119.3 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C22 H22 107.1 . . ?
N3 C22 C24 111.13(18) . . ?
N3 C22 C23 109.3(2) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C23 C22 C24 114.83(19) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
N2 C5 C6 111.67(17) . . ?
N2 C5 H5 109.8 . . ?
N2 C5 C4 107.89(18) . . ?
C6 C5 H5 109.8 . . ?
C4 C5 C6 107.93(17) . . ?
C4 C5 H5 109.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C14 H14 118.6 . . ?
C13 C14 C15 122.8(2) . . ?
C13 C14 H14 118.6 . . ?
N1 C1 C2 107.35(17) . . ?
N1 C1 C3 108.33(17) . . ?
N1 C1 C4 110.16(17) . . ?
C2 C1 C3 109.71(18) . . ?
C2 C1 C4 108.51(18) . . ?
C4 C1 C3 112.66(18) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C5 C4 C1 114.77(18) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C1 C4 H4A 108.6 . . ?
C1 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N2 C10 C15 120.68(19) . . ?
N2 C10 C11 121.3(2) . . ?
C11 C10 C15 118.01(19) . . ?
C26 C24 C22 108.76(19) . . ?
C26 C24 C25 109.0(2) . . ?
C26 C24 C27 108.4(2) . . ?
C25 C24 C22 111.4(2) . . ?
C25 C24 C27 109.7(2) . . ?
C27 C24 C22 109.52(19) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.88(3) 1.97(3) 2.747(2) 147(2) .
N3 H3 O1 0.87(3) 2.12(3) 2.988(2) 173(2) 2_675

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 C16 C17 C18 -178.32(17) . . . . ?
P1 C16 C21 C20 178.54(17) . . . . ?
P1 N3 C22 C24 -142.21(16) . . . . ?
P1 N3 C22 C23 90.0(2) . . . . ?
P1 C15 C14 C13 -176.54(17) . . . . ?
P1 C15 C10 N2 -3.7(3) . . . . ?
P1 C15 C10 C11 176.81(17) . . . . ?
O1 N1 C7 C6 167.05(17) . . . . ?
O1 N1 C7 C9 -70.0(2) . . . . ?
O1 N1 C7 C8 48.6(2) . . . . ?
O1 N1 C1 C2 -49.9(2) . . . . ?
O1 N1 C1 C3 68.5(2) . . . . ?
O1 N1 C1 C4 -167.87(17) . . . . ?
N1 C1 C4 C5 -45.4(2) . . . . ?
N2 C5 C4 C1 178.22(17) . . . . ?
C6 C5 C4 C1 57.4(2) . . . . ?
C16 P1 N3 C22 178.64(16) . . . . ?
C16 P1 C15 C14 -40.28(19) . . . . ?
C16 P1 C15 C10 143.80(17) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
N3 P1 C16 C17 -33.9(2) . . . . ?
N3 P1 C16 C21 146.01(16) . . . . ?
N3 P1 C15 C14 68.28(19) . . . . ?
N3 P1 C15 C10 -107.63(18) . . . . ?
N3 C22 C24 C26 61.3(2) . . . . ?
N3 C22 C24 C25 -58.9(3) . . . . ?
N3 C22 C24 C27 179.63(19) . . . . ?
C15 P1 C16 C17 76.03(19) . . . . ?
C15 P1 C16 C21 -104.01(17) . . . . ?
C15 P1 N3 C22 64.40(18) . . . . ?
C13 C12 C11 C10 -0.6(4) . . . . ?
C17 C16 C21 C20 -1.5(3) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C12 C11 C10 N2 -179.9(2) . . . . ?
C12 C11 C10 C15 -0.4(3) . . . . ?
C7 N1 C1 C2 154.45(19) . . . . ?
C7 N1 C1 C3 -87.1(2) . . . . ?
C7 N1 C1 C4 36.5(3) . . . . ?
C7 C6 C5 N2 -177.43(18) . . . . ?
C7 C6 C5 C4 -59.0(2) . . . . ?
C2 C1 C4 C5 -162.64(18) . . . . ?
C3 C1 C4 C5 75.7(2) . . . . ?
C5 N2 C10 C15 157.67(19) . . . . ?
C5 N2 C10 C11 -22.8(3) . . . . ?
C5 C6 C7 N1 47.6(2) . . . . ?
C5 C6 C7 C9 -73.4(2) . . . . ?
C5 C6 C7 C8 164.55(19) . . . . ?
C14 C15 C10 N2 -179.6(2) . . . . ?
C14 C15 C10 C11 0.9(3) . . . . ?
C14 C13 C12 C11 1.0(4) . . . . ?
C1 N1 C7 C6 -37.4(3) . . . . ?
C1 N1 C7 C9 85.6(2) . . . . ?
C1 N1 C7 C8 -155.82(19) . . . . ?
C10 N2 C5 C6 -66.6(3) . . . . ?
C10 N2 C5 C4 175.0(2) . . . . ?
C10 C15 C14 C13 -0.5(3) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C21 C20 C19 C18 1.4(3) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
O2 P1 C16 C17 -161.46(17) . . . . ?
O2 P1 C16 C21 18.50(19) . . . . ?
O2 P1 N3 C22 -59.65(19) . . . . ?
O2 P1 C15 C14 -162.51(17) . . . . ?
O2 P1 C15 C10 21.6(2) . . . . ?
C23 C22 C24 C26 -174.0(2) . . . . ?
C23 C22 C24 C25 65.9(3) . . . . ?
C23 C22 C24 C27 -55.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_yn99_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2011813'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;


_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2020-05-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H43 Cu F12 N3 O6 P, C7 H8'
_chemical_formula_sum            'C44 H51 Cu F12 N3 O6 P'
_chemical_formula_weight         1040.40
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6129(3)
_cell_length_b                   15.1415(4)
_cell_length_c                   21.6411(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4788.34(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.17
_cell_measurement_theta_min      3.65
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0658 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8922.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25077
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.306
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.861
_reflns_number_gt                8057
_reflns_number_total             9753
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 3122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.035
_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)+(0.0435P)²+1.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_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
2.a Ternary CH refined with riding coordinates:
 C5(H5), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C21(H21), C11(H11), C30(H30), C35(H35), C12(H12), C13(H13),
 C17(H17), C20(H20), C19(H19), C5T(H5T), C18(H18), C6T(H6T), C7T(H7T), C4T(H4T),
  C3T(H3T)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C),
 C2(H2A,H2B,H2C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
  C1T(H1TA,H1TB,H1TC)
;
_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 0.68358(3) 0.61854(3) 0.78439(2) 0.01364(11) Uani 1 1 d . . . . .
P1 P 0.90892(5) 0.53402(5) 0.75037(4) 0.01327(17) Uani 1 1 d . . . . .
O3 O 0.63373(15) 0.59554(14) 0.70188(10) 0.0156(5) Uani 1 1 d . . . . .
F3 F 0.51763(16) 0.56026(15) 0.60976(10) 0.0332(5) Uani 1 1 d . . . . .
O2 O 0.80698(15) 0.54302(15) 0.75565(11) 0.0187(5) Uani 1 1 d . . . . .
O6 O 0.63152(15) 0.50596(15) 0.81173(10) 0.0172(5) Uani 1 1 d . . . . .
O1 O 0.47702(17) 0.17707(17) 0.69006(12) 0.0267(6) Uani 1 1 d . . . . .
F11 F 0.54189(18) 0.35931(17) 0.82668(12) 0.0451(7) Uani 1 1 d . . . . .
O5 O 0.71605(16) 0.65210(16) 0.86866(11) 0.0207(5) Uani 1 1 d . . . . .
O4 O 0.72304(16) 0.73767(15) 0.76198(10) 0.0179(5) Uani 1 1 d . . . . .
F2 F 0.5423(3) 0.68479(18) 0.56842(13) 0.0709(11) Uani 1 1 d . . . . .
N3 N 0.96672(19) 0.61317(19) 0.71652(13) 0.0160(5) Uani 1 1 d . . . . .
H3 H 0.971(2) 0.658(2) 0.7340(16) 0.008(9) Uiso 1 1 d . . . . .
F1 F 0.6461(2) 0.5839(2) 0.56742(12) 0.0675(10) Uani 1 1 d . . . . .
F8 F 0.6686(2) 0.7245(2) 0.98800(13) 0.0702(10) Uani 1 1 d . . . . .
F12 F 0.5217(3) 0.3886(2) 0.92181(14) 0.0818(12) Uani 1 1 d . . . . .
N2 N 0.78210(19) 0.3936(2) 0.68259(14) 0.0172(6) Uani 1 1 d . . . . .
H2 H 0.768(3) 0.436(3) 0.7020(17) 0.014(10) Uiso 1 1 d . . . . .
F7 F 0.8050(2) 0.6892(2) 0.97201(14) 0.0685(9) Uani 1 1 d . . . . .
C14 C 1.0330(2) 0.4144(2) 0.70653(15) 0.0172(7) Uani 1 1 d . . . . .
H14 H 1.0760 0.4542 0.7241 0.021 Uiso 1 1 calc R U . . .
N1 N 0.54716(19) 0.22898(18) 0.69109(13) 0.0177(6) Uani 1 1 d . . . . .
C10 C 0.8750(2) 0.3759(2) 0.68293(14) 0.0141(6) Uani 1 1 d . . . . .
C6 C 0.7058(2) 0.2598(2) 0.72329(16) 0.0181(7) Uani 1 1 d . . . . .
H6A H 0.7664 0.2318 0.7295 0.022 Uiso 1 1 calc R U . . .
H6B H 0.6899 0.2915 0.7618 0.022 Uiso 1 1 calc R U . . .
C36 C 0.6222(2) 0.4835(2) 0.86710(16) 0.0210(8) Uani 1 1 d . . . . .
F10 F 0.6479(2) 0.33352(18) 0.88961(15) 0.0645(9) Uani 1 1 d . . . . .
C31 C 0.6948(2) 0.7768(2) 0.71477(16) 0.0178(7) Uani 1 1 d . . . . .
C21 C 1.0490(2) 0.5509(2) 0.83962(15) 0.0193(7) Uani 1 1 d . . . . .
H21 H 1.0895 0.5655 0.8068 0.023 Uiso 1 1 calc R U . . .
C15 C 0.9393(2) 0.4350(2) 0.70921(15) 0.0147(6) Uani 1 1 d . . . . .
C11 C 0.9089(2) 0.2982(2) 0.65474(15) 0.0179(7) Uani 1 1 d . . . . .
H11 H 0.8672 0.2574 0.6368 0.022 Uiso 1 1 calc R U . . .
C30 C 0.6456(2) 0.7433(2) 0.66505(16) 0.0194(7) Uani 1 1 d . . . . .
H30 H 0.6276 0.7817 0.6325 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6205(2) 0.3714(2) 0.66402(16) 0.0186(7) Uani 1 1 d . . . . .
H4A H 0.6242 0.4157 0.6304 0.022 Uiso 1 1 calc R U . . .
H4B H 0.6065 0.4034 0.7028 0.022 Uiso 1 1 calc R U . . .
C29 C 0.6224(2) 0.6550(2) 0.66221(15) 0.0171(7) Uani 1 1 d . . . . .
C16 C 0.9580(2) 0.5317(2) 0.82705(15) 0.0169(7) Uani 1 1 d . . . . .
C5 C 0.7131(2) 0.3267(2) 0.67064(15) 0.0149(7) Uani 1 1 d . . . . .
H5 H 0.7283 0.2951 0.6314 0.018 Uiso 1 1 calc R U . . .
C35 C 0.6474(3) 0.5302(3) 0.91969(16) 0.0266(8) Uani 1 1 d . . . . .
H35 H 0.6332 0.5064 0.9592 0.032 Uiso 1 1 calc R U . . .
C12 C 1.0015(2) 0.2804(2) 0.65275(16) 0.0191(7) Uani 1 1 d . . . . .
H12 H 1.0225 0.2281 0.6331 0.023 Uiso 1 1 calc R U . . .
C1 C 0.5418(2) 0.3080(2) 0.64998(16) 0.0188(7) Uani 1 1 d . . . . .
C13 C 1.0644(2) 0.3378(2) 0.67901(16) 0.0187(7) Uani 1 1 d . . . . .
H13 H 1.1280 0.3247 0.6781 0.022 Uiso 1 1 calc R U . . .
C34 C 0.6926(3) 0.6101(3) 0.91627(15) 0.0247(8) Uani 1 1 d . . . . .
C9 C 0.6679(3) 0.1226(2) 0.66301(18) 0.0277(8) Uani 1 1 d . . . . .
H9A H 0.6177 0.0827 0.6520 0.042 Uiso 1 1 calc R U . . .
H9B H 0.7193 0.0882 0.6794 0.042 Uiso 1 1 calc R U . . .
H9C H 0.6877 0.1551 0.6262 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6351(2) 0.1879(2) 0.71204(17) 0.0194(7) Uani 1 1 d . . . . .
C17 C 0.9000(3) 0.5090(3) 0.87577(16) 0.0247(8) Uani 1 1 d . . . . .
H17 H 0.8380 0.4943 0.8676 0.030 Uiso 1 1 calc R U . . .
C22 C 0.9676(2) 0.6282(2) 0.64883(15) 0.0192(7) Uani 1 1 d . . . . .
H22 H 0.9784 0.5697 0.6287 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0810(3) 0.5488(3) 0.89986(17) 0.0268(8) Uani 1 1 d . . . . .
H20 H 1.1433 0.5622 0.9082 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4505(2) 0.3538(3) 0.6637(2) 0.0305(9) Uani 1 1 d . . . . .
H3A H 0.4001 0.3128 0.6557 0.046 Uiso 1 1 calc R U . . .
H3B H 0.4441 0.4058 0.6370 0.046 Uiso 1 1 calc R U . . .
H3C H 0.4491 0.3723 0.7071 0.046 Uiso 1 1 calc R U . . .
C24 C 1.0485(3) 0.6883(3) 0.63138(16) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.6150(3) 0.1380(3) 0.77224(17) 0.0287(9) Uani 1 1 d . . . . .
H8A H 0.5914 0.1794 0.8032 0.043 Uiso 1 1 calc R U . . .
H8B H 0.6714 0.1108 0.7876 0.043 Uiso 1 1 calc R U . . .
H8C H 0.5693 0.0920 0.7644 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5807(3) 0.6215(3) 0.60121(16) 0.0272(8) Uani 1 1 d . . . . .
C19 C 1.0228(3) 0.5275(3) 0.94765(17) 0.0348(10) Uani 1 1 d . . . . .
H19 H 1.0451 0.5265 0.9889 0.042 Uiso 1 1 calc R U . . .
C5T C 0.8399(3) 0.9096(3) 0.9655(2) 0.0414(11) Uani 1 1 d . . . . .
H5T H 0.8740 0.8576 0.9571 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9323(3) 0.5077(3) 0.93590(18) 0.0357(10) Uani 1 1 d . . . . .
H18 H 0.8923 0.4932 0.9690 0.043 Uiso 1 1 calc R U . . .
C27 C 1.1377(3) 0.6410(3) 0.64976(19) 0.0349(10) Uani 1 1 d . . . . .
H27A H 1.1427 0.5854 0.6269 0.052 Uiso 1 1 calc R U . . .
H27B H 1.1370 0.6288 0.6942 0.052 Uiso 1 1 calc R U . . .
H27C H 1.1901 0.6788 0.6399 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5427(3) 0.2761(3) 0.58246(17) 0.0315(9) Uani 1 1 d . . . . .
H2A H 0.6031 0.2520 0.5725 0.047 Uiso 1 1 calc R U . . .
H2B H 0.5293 0.3259 0.5550 0.047 Uiso 1 1 calc R U . . .
H2C H 0.4962 0.2302 0.5769 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0492(3) 0.7029(3) 0.56131(17) 0.0332(10) Uani 1 1 d . . . . .
H26A H 1.1066 0.7315 0.5492 0.050 Uiso 1 1 calc R U . . .
H26B H 0.9975 0.7407 0.5497 0.050 Uiso 1 1 calc R U . . .
H26C H 1.0439 0.6459 0.5402 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8749(3) 0.6616(4) 0.6262(2) 0.0449(13) Uani 1 1 d . . . . .
H23A H 0.8272 0.6191 0.6375 0.067 Uiso 1 1 calc R U . . .
H23B H 0.8764 0.6683 0.5811 0.067 Uiso 1 1 calc R U . . .
H23C H 0.8615 0.7188 0.6453 0.067 Uiso 1 1 calc R U . . .
F6 F 0.7972(2) 0.88456(19) 0.67741(13) 0.0592(8) Uani 1 1 d . . . . .
F5 F 0.73786(15) 0.91073(13) 0.76549(10) 0.0295(5) Uani 1 1 d . . . . .
F4 F 0.6550(2) 0.92234(15) 0.68485(14) 0.0583(9) Uani 1 1 d . . . . .
F9 F 0.7244(3) 0.6036(2) 1.02411(12) 0.0889(13) Uani 1 1 d . . . . .
C32 C 0.7218(3) 0.8749(2) 0.71085(18) 0.0271(8) Uani 1 1 d . . . . .
C6T C 0.8672(3) 0.9663(3) 1.0110(2) 0.0431(11) Uani 1 1 d . . . . .
H6T H 0.9211 0.9542 1.0340 0.052 Uiso 1 1 calc R U . . .
C7T C 0.8155(3) 1.0425(3) 1.02378(18) 0.0374(10) Uani 1 1 d . . . . .
H7T H 0.8340 1.0807 1.0563 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5814(3) 0.3918(3) 0.87645(16) 0.0296(9) Uani 1 1 d . . . . .
C4T C 0.7616(3) 0.9290(3) 0.9318(2) 0.0439(11) Uani 1 1 d . . . . .
H4T H 0.7423 0.8901 0.8999 0.053 Uiso 1 1 calc R U . . .
C2T C 0.7382(3) 1.0629(3) 0.9898(2) 0.0382(10) Uani 1 1 d . . . . .
C33 C 0.7202(4) 0.6560(3) 0.97681(19) 0.0397(11) Uani 1 1 d . . . . .
C25 C 1.0453(4) 0.7782(3) 0.6630(2) 0.0448(12) Uani 1 1 d . . . . .
H25A H 1.0503 0.7703 0.7078 0.067 Uiso 1 1 calc R U . . .
H25B H 0.9872 0.8074 0.6533 0.067 Uiso 1 1 calc R U . . .
H25C H 1.0962 0.8147 0.6483 0.067 Uiso 1 1 calc R U . . .
C3T C 0.7115(3) 1.0042(3) 0.9440(2) 0.0408(11) Uani 1 1 d . . . . .
H3T H 0.6577 1.0159 0.9207 0.049 Uiso 1 1 calc R U . . .
C1T C 0.6848(4) 1.1460(3) 1.0027(3) 0.0549(13) Uani 1 1 d . . . . .
H1TA H 0.6398 1.1345 1.0352 0.082 Uiso 1 1 calc R U . . .
H1TB H 0.6532 1.1648 0.9650 0.082 Uiso 1 1 calc R U . . .
H1TC H 0.7267 1.1927 1.0162 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.960(2) . ?
Cu1 O2 2.224(2) . ?
Cu1 O6 1.958(2) . ?
Cu1 O5 1.952(2) . ?
Cu1 O4 1.955(2) . ?
P1 O2 1.500(2) . ?
P1 N3 1.639(3) . ?
P1 C15 1.799(3) . ?
P1 C16 1.808(3) . ?
O3 C29 1.255(4) . ?
F3 C28 1.320(4) . ?
O6 C36 1.253(4) . ?
O1 N1 1.292(4) . ?
F11 C37 1.317(4) . ?
O5 C34 1.258(4) . ?
O4 C31 1.251(4) . ?
F2 C28 1.319(4) . ?
N3 H3 0.78(4) . ?
N3 C22 1.483(4) . ?
F1 C28 1.331(5) . ?
F8 C33 1.305(5) . ?
F12 C37 1.314(4) . ?
N2 H2 0.80(4) . ?
N2 C10 1.383(4) . ?
N2 C5 1.451(4) . ?
F7 C33 1.342(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(4) . ?
C14 C13 1.382(5) . ?
N1 C1 1.493(4) . ?
N1 C7 1.498(4) . ?
C10 C15 1.417(4) . ?
C10 C11 1.415(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.529(5) . ?
C6 C7 1.521(5) . ?
C36 C35 1.390(5) . ?
C36 C37 1.524(5) . ?
F10 C37 1.344(5) . ?
C31 C30 1.391(5) . ?
C31 C32 1.538(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.388(5) . ?
C21 C20 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(4) . ?
C4 C1 1.529(5) . ?
C29 C28 1.540(5) . ?
C16 C17 1.396(5) . ?
C5 H5 1.0000 . ?
C35 H35 0.9500 . ?
C35 C34 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C1 C3 1.533(5) . ?
C1 C2 1.539(5) . ?
C13 H13 0.9500 . ?
C34 C33 1.537(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.527(5) . ?
C7 C8 1.534(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(5) . ?
C22 H22 1.0000 . ?
C22 C24 1.540(5) . ?
C22 C23 1.526(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 C27 1.539(6) . ?
C24 C26 1.532(5) . ?
C24 C25 1.525(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.379(6) . ?
C5T H5T 0.9500 . ?
C5T C6T 1.364(6) . ?
C5T C4T 1.390(7) . ?
C18 H18 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
F6 C32 1.326(5) . ?
F5 C32 1.322(4) . ?
F4 C32 1.336(4) . ?
F9 C33 1.297(5) . ?
C6T H6T 0.9500 . ?
C6T C7T 1.407(7) . ?
C7T H7T 0.9500 . ?
C7T C2T 1.382(6) . ?
C4T H4T 0.9500 . ?
C4T C3T 1.378(7) . ?
C2T C3T 1.388(6) . ?
C2T C1T 1.506(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C3T H3T 0.9500 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O2 87.43(9) . . ?
O6 Cu1 O3 88.64(9) . . ?
O6 Cu1 O2 87.24(9) . . ?
O5 Cu1 O3 171.13(10) . . ?
O5 Cu1 O2 101.42(9) . . ?
O5 Cu1 O6 92.22(10) . . ?
O5 Cu1 O4 85.40(10) . . ?
O4 Cu1 O3 92.73(9) . . ?
O4 Cu1 O2 99.55(9) . . ?
O4 Cu1 O6 173.12(10) . . ?
O2 P1 N3 118.65(14) . . ?
O2 P1 C15 110.99(14) . . ?
O2 P1 C16 109.01(15) . . ?
N3 P1 C15 105.12(15) . . ?
N3 P1 C16 102.70(15) . . ?
C15 P1 C16 109.89(15) . . ?
C29 O3 Cu1 123.0(2) . . ?
P1 O2 Cu1 150.82(14) . . ?
C36 O6 Cu1 124.6(2) . . ?
C34 O5 Cu1 124.6(2) . . ?
C31 O4 Cu1 122.8(2) . . ?
P1 N3 H3 118(3) . . ?
C22 N3 P1 123.9(2) . . ?
C22 N3 H3 110(3) . . ?
C10 N2 H2 114(3) . . ?
C10 N2 C5 123.2(3) . . ?
C5 N2 H2 118(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(3) . . ?
O1 N1 C1 115.8(3) . . ?
O1 N1 C7 115.7(3) . . ?
C1 N1 C7 123.9(3) . . ?
N2 C10 C15 122.0(3) . . ?
N2 C10 C11 120.2(3) . . ?
C11 C10 C15 117.8(3) . . ?
H6A C6 H6B 107.7 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C7 C6 C5 113.8(3) . . ?
O6 C36 C35 128.0(3) . . ?
O6 C36 C37 114.7(3) . . ?
C35 C36 C37 117.3(3) . . ?
O4 C31 C30 129.0(3) . . ?
O4 C31 C32 114.7(3) . . ?
C30 C31 C32 116.2(3) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C16 120.2(3) . . ?
C14 C15 P1 116.5(2) . . ?
C14 C15 C10 119.3(3) . . ?
C10 C15 P1 124.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C5 C4 C1 114.1(3) . . ?
C1 C4 H4A 108.7 . . ?
C1 C4 H4B 108.7 . . ?
O3 C29 C30 129.2(3) . . ?
O3 C29 C28 113.7(3) . . ?
C30 C29 C28 117.0(3) . . ?
C21 C16 P1 123.8(2) . . ?
C21 C16 C17 119.0(3) . . ?
C17 C16 P1 117.2(3) . . ?
N2 C5 C6 112.2(3) . . ?
N2 C5 C4 109.0(3) . . ?
N2 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C4 C5 C6 107.6(3) . . ?
C4 C5 H5 109.3 . . ?
C36 C35 H35 119.0 . . ?
C34 C35 C36 121.9(3) . . ?
C34 C35 H35 119.0 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
N1 C1 C4 110.2(3) . . ?
N1 C1 C3 107.1(3) . . ?
N1 C1 C2 108.3(3) . . ?
C4 C1 C3 109.3(3) . . ?
C4 C1 C2 112.3(3) . . ?
C3 C1 C2 109.4(3) . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O5 C34 C35 128.1(3) . . ?
O5 C34 C33 113.5(3) . . ?
C35 C34 C33 118.4(3) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
N1 C7 C6 109.5(3) . . ?
N1 C7 C9 109.1(3) . . ?
N1 C7 C8 107.3(3) . . ?
C6 C7 C9 111.2(3) . . ?
C6 C7 C8 110.3(3) . . ?
C9 C7 C8 109.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
N3 C22 H22 107.1 . . ?
N3 C22 C24 109.8(3) . . ?
N3 C22 C23 111.2(3) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 H22 107.1 . . ?
C23 C22 C24 114.0(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C24 C22 108.2(3) . . ?
C26 C24 C22 109.4(3) . . ?
C26 C24 C27 108.5(3) . . ?
C25 C24 C22 113.2(3) . . ?
C25 C24 C27 109.0(4) . . ?
C25 C24 C26 108.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F3 C28 F1 106.2(3) . . ?
F3 C28 C29 112.8(3) . . ?
F2 C28 F3 106.7(3) . . ?
F2 C28 F1 108.7(3) . . ?
F2 C28 C29 113.0(3) . . ?
F1 C28 C29 109.2(3) . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C6T C5T H5T 120.4 . . ?
C6T C5T C4T 119.1(5) . . ?
C4T C5T H5T 120.4 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F6 C32 C31 110.5(3) . . ?
F6 C32 F4 108.5(3) . . ?
F5 C32 C31 113.1(3) . . ?
F5 C32 F6 107.1(3) . . ?
F5 C32 F4 106.6(3) . . ?
F4 C32 C31 110.8(3) . . ?
C5T C6T H6T 120.0 . . ?
C5T C6T C7T 120.1(5) . . ?
C7T C6T H6T 120.0 . . ?
C6T C7T H7T 119.4 . . ?
C2T C7T C6T 121.1(4) . . ?
C2T C7T H7T 119.4 . . ?
F11 C37 C36 113.8(3) . . ?
F11 C37 F10 104.2(3) . . ?
F12 C37 F11 107.9(3) . . ?
F12 C37 C36 113.1(3) . . ?
F12 C37 F10 107.3(4) . . ?
F10 C37 C36 110.0(3) . . ?
C5T C4T H4T 119.6 . . ?
C3T C4T C5T 120.7(5) . . ?
C3T C4T H4T 119.6 . . ?
C7T C2T C3T 117.8(4) . . ?
C7T C2T C1T 120.8(4) . . ?
C3T C2T C1T 121.4(5) . . ?
F8 C33 F7 104.5(4) . . ?
F8 C33 C34 111.4(4) . . ?
F7 C33 C34 110.3(4) . . ?
F9 C33 F8 111.6(4) . . ?
F9 C33 F7 104.3(4) . . ?
F9 C33 C34 114.1(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4T C3T C2T 121.1(5) . . ?
C4T C3T H3T 119.4 . . ?
C2T C3T H3T 119.4 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.80(4) 2.07(4) 2.785(4) 149(4) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O3 C29 C30 4.2(5) . . . . ?
Cu1 O3 C29 C28 -179.0(2) . . . . ?
Cu1 O6 C36 C35 -1.6(5) . . . . ?
Cu1 O6 C36 C37 -179.0(2) . . . . ?
Cu1 O5 C34 C35 6.0(5) . . . . ?
Cu1 O5 C34 C33 -174.7(3) . . . . ?
Cu1 O4 C31 C30 -11.7(5) . . . . ?
Cu1 O4 C31 C32 170.6(2) . . . . ?
P1 N3 C22 C24 -163.5(2) . . . . ?
P1 N3 C22 C23 69.3(4) . . . . ?
P1 C16 C17 C18 -178.6(3) . . . . ?
O3 C29 C28 F3 38.3(4) . . . . ?
O3 C29 C28 F2 159.4(3) . . . . ?
O3 C29 C28 F1 -79.5(4) . . . . ?
O2 P1 N3 C22 -74.2(3) . . . . ?
O2 P1 C15 C14 -173.8(2) . . . . ?
O2 P1 C15 C10 2.7(3) . . . . ?
O2 P1 C16 C21 -159.5(3) . . . . ?
O2 P1 C16 C17 20.6(3) . . . . ?
O6 C36 C35 C34 -3.4(6) . . . . ?
O6 C36 C37 F11 -15.7(5) . . . . ?
O6 C36 C37 F12 -139.2(4) . . . . ?
O6 C36 C37 F10 100.8(4) . . . . ?
O1 N1 C1 C4 170.0(3) . . . . ?
O1 N1 C1 C3 51.2(4) . . . . ?
O1 N1 C1 C2 -66.8(4) . . . . ?
O1 N1 C7 C6 -168.6(3) . . . . ?
O1 N1 C7 C9 69.5(4) . . . . ?
O1 N1 C7 C8 -48.9(4) . . . . ?
O5 C34 C33 F8 73.9(5) . . . . ?
O5 C34 C33 F7 -41.7(5) . . . . ?
O5 C34 C33 F9 -158.6(4) . . . . ?
O4 C31 C30 C29 -1.3(6) . . . . ?
O4 C31 C32 F6 95.3(4) . . . . ?
O4 C31 C32 F5 -24.8(4) . . . . ?
O4 C31 C32 F4 -144.5(3) . . . . ?
N3 P1 O2 Cu1 -54.0(4) . . . . ?
N3 P1 C15 C14 56.7(3) . . . . ?
N3 P1 C15 C10 -126.7(3) . . . . ?
N3 P1 C16 C21 -32.8(3) . . . . ?
N3 P1 C16 C17 147.3(3) . . . . ?
N3 C22 C24 C27 61.5(4) . . . . ?
N3 C22 C24 C26 179.6(3) . . . . ?
N3 C22 C24 C25 -59.4(4) . . . . ?
N2 C10 C15 P1 5.3(5) . . . . ?
N2 C10 C15 C14 -178.2(3) . . . . ?
N2 C10 C11 C12 177.9(3) . . . . ?
C10 N2 C5 C6 69.6(4) . . . . ?
C10 N2 C5 C4 -171.3(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C36 C35 C34 O5 0.8(6) . . . . ?
C36 C35 C34 C33 -178.3(4) . . . . ?
C31 C30 C29 O3 5.6(6) . . . . ?
C31 C30 C29 C28 -171.1(3) . . . . ?
C21 C16 C17 C18 1.6(5) . . . . ?
C21 C20 C19 C18 0.3(6) . . . . ?
C15 P1 O2 Cu1 -175.8(3) . . . . ?
C15 P1 N3 C22 50.6(3) . . . . ?
C15 P1 C16 C21 78.6(3) . . . . ?
C15 P1 C16 C17 -101.2(3) . . . . ?
C15 C14 C13 C12 0.7(5) . . . . ?
C15 C10 C11 C12 -0.1(5) . . . . ?
C11 C10 C15 P1 -176.7(2) . . . . ?
C11 C10 C15 C14 -0.2(5) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C30 C31 C32 F6 -82.7(4) . . . . ?
C30 C31 C32 F5 157.2(3) . . . . ?
C30 C31 C32 F4 37.6(5) . . . . ?
C30 C29 C28 F3 -144.5(3) . . . . ?
C30 C29 C28 F2 -23.4(5) . . . . ?
C30 C29 C28 F1 97.7(4) . . . . ?
C16 P1 O2 Cu1 63.0(3) . . . . ?
C16 P1 N3 C22 165.6(3) . . . . ?
C16 P1 C15 C14 -53.2(3) . . . . ?
C16 P1 C15 C10 123.4(3) . . . . ?
C16 C21 C20 C19 0.2(6) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C5 N2 C10 C15 -164.0(3) . . . . ?
C5 N2 C10 C11 18.0(5) . . . . ?
C5 C6 C7 N1 -48.1(4) . . . . ?
C5 C6 C7 C9 72.5(4) . . . . ?
C5 C6 C7 C8 -166.0(3) . . . . ?
C5 C4 C1 N1 45.4(4) . . . . ?
C5 C4 C1 C3 162.9(3) . . . . ?
C5 C4 C1 C2 -75.4(4) . . . . ?
C35 C36 C37 F11 166.6(3) . . . . ?
C35 C36 C37 F12 43.1(5) . . . . ?
C35 C36 C37 F10 -77.0(4) . . . . ?
C35 C34 C33 F8 -106.8(5) . . . . ?
C35 C34 C33 F7 137.6(4) . . . . ?
C35 C34 C33 F9 20.7(6) . . . . ?
C1 N1 C7 C6 36.4(4) . . . . ?
C1 N1 C7 C9 -85.5(4) . . . . ?
C1 N1 C7 C8 156.2(3) . . . . ?
C1 C4 C5 N2 178.9(3) . . . . ?
C1 C4 C5 C6 -59.2(4) . . . . ?
C13 C14 C15 P1 176.6(3) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C7 N1 C1 C4 -35.1(4) . . . . ?
C7 N1 C1 C3 -153.9(3) . . . . ?
C7 N1 C1 C2 88.2(4) . . . . ?
C7 C6 C5 N2 -179.2(3) . . . . ?
C7 C6 C5 C4 60.9(4) . . . . ?
C20 C21 C16 P1 179.1(3) . . . . ?
C20 C21 C16 C17 -1.1(5) . . . . ?
C20 C19 C18 C17 0.2(7) . . . . ?
C5T C6T C7T C2T -1.9(7) . . . . ?
C5T C4T C3T C2T 0.7(7) . . . . ?
C23 C22 C24 C27 -172.9(3) . . . . ?
C23 C22 C24 C26 -54.9(4) . . . . ?
C23 C22 C24 C25 66.2(4) . . . . ?
C32 C31 C30 C29 176.3(3) . . . . ?
C6T C5T C4T C3T -0.3(7) . . . . ?
C6T C7T C2T C3T 2.2(6) . . . . ?
C6T C7T C2T C1T -178.3(4) . . . . ?
C7T C2T C3T C4T -1.6(7) . . . . ?
C37 C36 C35 C34 174.0(4) . . . . ?
C4T C5T C6T C7T 0.9(7) . . . . ?
C1T C2T C3T C4T 178.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
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;
_exptl_crystal_preparation       'Magnetic properties'
