# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_nv321
_database_code_depnum_ccdc_archive 'CCDC 2266992'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cu N4 O2 P2, F6 P, C4 H10 O'
_chemical_formula_sum            'C50 H46 Cu F6 N4 O3 P3'
_chemical_formula_weight         1021.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.8014(8)
_cell_length_b                   14.6604(6)
_cell_length_c                   17.7919(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.318(3)
_cell_angle_gamma                90
_cell_volume                     4639.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23836
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.29
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7831
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.2500
0 -1 -1 0.1460
5 -4 5 0.2360
-4 3 -5 0.1490
-7 -1 2 0.2400
7 -1 1 0.1700
0 -4 6 0.2630
5 3 -5 0.1970

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.396
_exptl_crystal_size_min          0.382
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30397
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.280
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
 290 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8214
_reflns_number_total             12721
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12721
_refine_ls_number_restraints     740
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²+1.9814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1915
_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. Restrained distances
 P3-F1 \\sim P3-F1A
 with sigma of 0.02
 P3-F5 \\sim P3-F5A
 with sigma of 0.02
 P3-F2 \\sim P3-F2A
 with sigma of 0.02
 P3-F4 \\sim P3-F4A
 with sigma of 0.02
 P3-F6 \\sim P3-F6A
 with sigma of 0.02
 P3-F3 \\sim P3-F3A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C50 \\sim O3 \\sim C49 \\sim C48 \\sim C47: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2.5A
P3 \\sim F3 \\sim F3A \\sim F2A \\sim F2 \\sim F4 \\sim F4A \\sim F6A \\sim F6
\\sim F5A \\sim F5 \\sim F1 \\sim F1A: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Uanis(C50) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(P3) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F6A) \\sim
Ueq, Uanis(F5A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F2A) \\sim Ueq,
Uanis(F1A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C50) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(F3A)=Sof(F2A)=Sof(F4A)=Sof(F6A)=Sof(F5A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F5)=Sof(F2)=Sof(F4)=Sof(F6)=Sof(F3)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C16(H16), C2(H2), C6(H6), C3(H3), C15(H15), C22(H22), C14(H14),
 C18(H18), C34(H34), C24(H24), C12(H12), C30(H30), C35(H35), C45(H45), C31(H31),
  C13(H13), C8(H8), C25(H25), C32(H32), C33(H33), C28(H28), C38(H38), C36(H36),
 C26(H26), C44(H44), C37(H37), C42(H42), C43(H43), C21(H21), C20(H20), C27(H27),
  C19(H19)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.17122(2) 0.41417(3) 0.53264(2) 0.02545(12) Uani 1 1 d . U . . .
P1 P 0.21746(4) 0.45685(5) 0.64687(4) 0.02125(17) Uani 1 1 d . U . . .
P2 P 0.29738(4) 0.44016(6) 0.51869(4) 0.02342(17) Uani 1 1 d . U . . .
P3 P 0.11729(8) 0.47314(7) 0.18191(6) 0.0507(3) Uani 1 1 d D U . . .
O2 O 0.51397(12) 0.35811(16) 0.76602(13) 0.0308(5) Uani 1 1 d . U . . .
O1 O 0.60713(14) 0.29996(18) 0.83620(15) 0.0414(6) Uani 1 1 d . U . . .
F1 F 0.1851(4) 0.4095(7) 0.1555(6) 0.0490(16) Uani 0.594(12) 1 d D U P A 1
N2 N 0.12347(14) 0.30039(19) 0.48279(14) 0.0261(5) Uani 1 1 d . U . . .
F5 F 0.0859(4) 0.3843(5) 0.2258(6) 0.0478(15) Uani 0.594(12) 1 d D U P A 1
N1 N 0.30642(14) 0.46854(17) 0.61130(14) 0.0238(5) Uani 1 1 d . U . . .
N3 N 0.09536(14) 0.47853(19) 0.46432(15) 0.0269(6) Uani 1 1 d . U . . .
N4 N 0.01535(16) 0.4618(2) 0.36607(17) 0.0356(7) Uani 1 1 d . U . . .
H4 H -0.012237 0.434812 0.330420 0.043 Uiso 1 1 calc R U . . .
F2 F 0.1584(5) 0.4872(8) 0.2614(4) 0.0656(18) Uani 0.594(12) 1 d D U P A 1
C5 C 0.47937(17) 0.4325(2) 0.73028(17) 0.0236(6) Uani 1 1 d . U . . .
C1 C 0.37471(16) 0.4864(2) 0.65524(16) 0.0236(6) Uani 1 1 d . U . . .
C4 C 0.51103(17) 0.5190(2) 0.73509(17) 0.0259(6) Uani 1 1 d . U . . .
C16 C 0.20840(16) 0.2976(2) 0.72891(18) 0.0265(6) Uani 1 1 d . U . . .
H16 H 0.184026 0.274029 0.684565 0.032 Uiso 1 1 calc R U . . .
F4 F 0.0602(5) 0.4400(5) 0.1123(3) 0.0629(16) Uani 0.594(12) 1 d D U P A 1
C2 C 0.40207(18) 0.5744(2) 0.66251(18) 0.0274(6) Uani 1 1 d . U . . .
H2 H 0.374537 0.623868 0.640674 0.033 Uiso 1 1 calc R U . . .
C6 C 0.41231(16) 0.4143(2) 0.69087(18) 0.0245(6) Uani 1 1 d . U . . .
H6 H 0.392555 0.354114 0.688269 0.029 Uiso 1 1 calc R U . . .
C11 C 0.23118(16) 0.3877(2) 0.73147(17) 0.0240(6) Uani 1 1 d . U . . .
C3 C 0.47026(18) 0.5904(2) 0.70199(19) 0.0287(7) Uani 1 1 d . U . . .
H3 H 0.489030 0.650869 0.706285 0.034 Uiso 1 1 calc R U . . .
C17 C 0.19319(17) 0.5682(2) 0.68529(18) 0.0261(6) Uani 1 1 d . U . . .
C29 C 0.36371(17) 0.3477(2) 0.50623(17) 0.0260(6) Uani 1 1 d . U . . .
F6 F 0.0415(5) 0.5262(5) 0.2128(3) 0.0598(17) Uani 0.594(12) 1 d D U P A 1
C23 C 0.33046(17) 0.5339(2) 0.46202(18) 0.0264(6) Uani 1 1 d . U . . .
C15 C 0.22109(18) 0.2412(2) 0.79128(19) 0.0313(7) Uani 1 1 d . U . . .
H15 H 0.205679 0.179128 0.789641 0.038 Uiso 1 1 calc R U . . .
C9 C 0.58453(17) 0.5291(2) 0.77336(18) 0.0272(6) Uani 1 1 d . U . . .
C40 C 0.06241(16) 0.4196(2) 0.41717(18) 0.0274(7) Uani 1 1 d . U . . .
C22 C 0.14524(18) 0.5734(2) 0.7451(2) 0.0315(7) Uani 1 1 d . U . . .
H22 H 0.129977 0.519094 0.769311 0.038 Uiso 1 1 calc R U . . .
C14 C 0.25635(19) 0.2766(3) 0.85545(19) 0.0347(8) Uani 1 1 d . U . . .
H14 H 0.265840 0.238246 0.897833 0.042 Uiso 1 1 calc R U . . .
C39 C 0.07512(18) 0.3220(2) 0.42489(18) 0.0301(7) Uani 1 1 d . U . . .
C46 C 0.06843(18) 0.5638(2) 0.4420(2) 0.0316(7) Uani 1 1 d . U . . .
C7 C 0.58186(19) 0.3672(2) 0.80495(19) 0.0318(7) Uani 1 1 d . U . . .
C18 C 0.21355(18) 0.6477(2) 0.6494(2) 0.0336(7) Uani 1 1 d . U . . .
H18 H 0.244434 0.644966 0.607145 0.040 Uiso 1 1 calc R U . . .
C34 C 0.41630(18) 0.3448(2) 0.45053(19) 0.0300(7) Uani 1 1 d . U . . .
H34 H 0.425090 0.398000 0.421726 0.036 Uiso 1 1 calc R U . . .
C24 C 0.40132(19) 0.5751(2) 0.46916(19) 0.0317(7) Uani 1 1 d . U . . .
H24 H 0.436900 0.553914 0.506388 0.038 Uiso 1 1 calc R U . . .
C41 C 0.01847(18) 0.5530(3) 0.3798(2) 0.0338(7) Uani 1 1 d . U . . .
C12 C 0.26599(18) 0.4225(2) 0.79749(19) 0.0299(7) Uani 1 1 d . U . . .
H12 H 0.281287 0.484596 0.799881 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3505(2) 0.2672(2) 0.54719(19) 0.0337(7) Uani 1 1 d . U . . .
H30 H 0.314472 0.267217 0.585147 0.040 Uiso 1 1 calc R U . . .
C35 C 0.1348(2) 0.2122(2) 0.49760(19) 0.0327(7) Uani 1 1 d . U . . .
H35 H 0.168430 0.196337 0.538339 0.039 Uiso 1 1 calc R U . . .
C45 C 0.0840(2) 0.6496(3) 0.4724(2) 0.0373(8) Uani 1 1 d . U . . .
H45 H 0.118465 0.657400 0.514102 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3896(2) 0.1886(2) 0.5323(2) 0.0397(8) Uani 1 1 d . U . . .
H31 H 0.380361 0.134561 0.559979 0.048 Uiso 1 1 calc R U . . .
C13 C 0.27784(19) 0.3665(3) 0.85870(19) 0.0351(8) Uani 1 1 d . U . . .
H13 H 0.301076 0.390073 0.903601 0.042 Uiso 1 1 calc R U . . .
C8 C 0.61717(18) 0.4564(2) 0.8053(2) 0.0326(7) Uani 1 1 d . U . . .
H8 H 0.665520 0.463173 0.829231 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4201(2) 0.6467(3) 0.4223(2) 0.0379(8) Uani 1 1 d . U . . .
H25 H 0.468349 0.674238 0.427207 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4422(2) 0.1881(3) 0.4774(2) 0.0433(9) Uani 1 1 d . U . . .
H32 H 0.469227 0.133663 0.467834 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4561(2) 0.2660(3) 0.4362(2) 0.0363(8) Uani 1 1 d . U . . .
H33 H 0.492465 0.265318 0.398589 0.044 Uiso 1 1 calc R U . . .
C28 C 0.27893(19) 0.5645(3) 0.4060(2) 0.0368(8) Uani 1 1 d . U . . .
H28 H 0.231176 0.535942 0.399629 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6222(2) 0.6212(3) 0.7727(2) 0.0390(8) Uani 1 1 d . U . . .
H10A H 0.629922 0.639676 0.720659 0.058 Uiso 1 1 calc R U . . .
H10B H 0.670938 0.617660 0.800294 0.058 Uiso 1 1 calc R U . . .
H10C H 0.590345 0.666189 0.796826 0.058 Uiso 1 1 calc R U . . .
C38 C 0.0400(2) 0.2558(3) 0.3804(2) 0.0374(8) Uani 1 1 d . U . . .
H38 H 0.007597 0.272612 0.338954 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1003(2) 0.1426(3) 0.4569(2) 0.0418(9) Uani 1 1 d . U . . .
H36 H 0.108980 0.080545 0.469791 0.050 Uiso 1 1 calc R U . . .
C26 C 0.3676(2) 0.6775(3) 0.3682(2) 0.0437(9) Uani 1 1 d . U . . .
H26 H 0.379774 0.727171 0.336707 0.052 Uiso 1 1 calc R U . . .
C44 C 0.0471(2) 0.7226(3) 0.4390(2) 0.0450(9) Uani 1 1 d . U . . .
H44 H 0.055577 0.782120 0.458620 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0527(2) 0.1660(3) 0.3968(2) 0.0472(10) Uani 1 1 d . U . . .
H37 H 0.028809 0.119826 0.367012 0.057 Uiso 1 1 calc R U . . .
C42 C -0.0180(2) 0.6269(3) 0.3455(2) 0.0439(9) Uani 1 1 d . U . . .
H42 H -0.051527 0.619568 0.303020 0.053 Uiso 1 1 calc R U . . .
C43 C -0.0030(2) 0.7110(3) 0.3766(2) 0.0480(10) Uani 1 1 d . U . . .
H43 H -0.027197 0.763101 0.355156 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1196(2) 0.6574(3) 0.7696(2) 0.0396(8) Uani 1 1 d . U . . .
H21 H 0.086599 0.660432 0.810223 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1422(2) 0.7367(3) 0.7346(2) 0.0448(10) Uani 1 1 d . U . . .
H20 H 0.125478 0.794304 0.751679 0.054 Uiso 1 1 calc R U . . .
F3 F 0.1362(6) 0.5578(4) 0.1349(4) 0.0755(18) Uani 0.594(12) 1 d D U P A 1
C27 C 0.2977(2) 0.6362(3) 0.3599(2) 0.0484(10) Uani 1 1 d . U . . .
H27 H 0.262430 0.657405 0.322350 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1889(2) 0.7316(3) 0.6751(3) 0.0437(9) Uani 1 1 d . U . . .
H19 H 0.204434 0.786003 0.651345 0.052 Uiso 1 1 calc R U . . .
O3 O 0.3226(4) 0.5749(5) -0.0493(4) 0.149(2) Uani 1 1 d . U . . .
C49 C 0.3828(4) 0.5702(5) -0.0361(5) 0.103(2) Uani 1 1 d . U . B 1
H49A H 0.391471 0.517078 -0.002515 0.123 Uiso 1 1 calc R U . B 1
H49B H 0.398141 0.625301 -0.007257 0.123 Uiso 1 1 calc R U . B 1
C48 C 0.2627(4) 0.5811(6) 0.0071(4) 0.108(2) Uani 1 1 d . U . C 1
H48A H 0.255201 0.521532 0.031808 0.129 Uiso 1 1 calc R U . C 1
H48B H 0.275820 0.627316 0.046033 0.129 Uiso 1 1 calc R U . C 1
C50 C 0.4296(5) 0.5618(5) -0.0949(4) 0.113(2) Uani 1 1 d . U . B 1
H50A H 0.415971 0.507113 -0.124071 0.169 Uiso 1 1 calc R U . B 1
H50B H 0.481685 0.556592 -0.075451 0.169 Uiso 1 1 calc R U . B 1
H50C H 0.424536 0.615691 -0.127310 0.169 Uiso 1 1 calc R U . B 1
C47 C 0.1979(5) 0.6072(7) -0.0357(5) 0.133(3) Uani 1 1 d . U . C 1
H47A H 0.182897 0.557751 -0.070153 0.199 Uiso 1 1 calc R U . C 1
H47B H 0.208685 0.662192 -0.064658 0.199 Uiso 1 1 calc R U . C 1
H47C H 0.156983 0.619867 -0.001922 0.199 Uiso 1 1 calc R U . C 1
F3A F 0.1804(7) 0.5508(5) 0.1529(6) 0.069(2) Uani 0.406(12) 1 d D U P A 2
F2A F 0.1764(7) 0.4956(12) 0.2473(7) 0.067(2) Uani 0.406(12) 1 d D U P A 2
F4A F 0.0813(6) 0.4745(9) 0.1023(5) 0.067(2) Uani 0.406(12) 1 d D U P A 2
F6A F 0.0713(6) 0.5553(7) 0.2121(6) 0.058(2) Uani 0.406(12) 1 d D U P A 2
F5A F 0.0694(8) 0.3966(9) 0.2174(9) 0.068(3) Uani 0.406(12) 1 d D U P A 2
F1A F 0.1720(9) 0.4026(12) 0.1440(11) 0.065(3) Uani 0.406(12) 1 d D U P A 2


_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
Cu P1 2.2503(9) . ?
Cu P2 2.3011(9) . ?
Cu N2 2.057(3) . ?
Cu N3 2.015(3) . ?
P1 N1 1.737(3) . ?
P1 C11 1.823(3) . ?
P1 C17 1.828(3) . ?
P2 N1 1.701(3) . ?
P2 C29 1.818(3) . ?
P2 C23 1.816(3) . ?
P3 F1 1.610(7) . ?
P3 F5 1.629(6) . ?
P3 F2 1.580(7) . ?
P3 F4 1.643(6) . ?
P3 F6 1.669(6) . ?
P3 F3 1.542(5) . ?
P3 F3A 1.694(8) . ?
P3 F2A 1.571(10) . ?
P3 F4A 1.531(9) . ?
P3 F6A 1.563(8) . ?
P3 F5A 1.558(11) . ?
P3 F1A 1.590(11) . ?
O2 C5 1.393(4) . ?
O2 C7 1.375(4) . ?
O1 C7 1.210(4) . ?
N2 C39 1.353(4) . ?
N2 C35 1.334(4) . ?
N1 C1 1.442(4) . ?
N3 C40 1.325(4) . ?
N3 C46 1.391(4) . ?
N4 H4 0.8800 . ?
N4 C40 1.360(4) . ?
N4 C41 1.361(5) . ?
C5 C4 1.389(4) . ?
C5 C6 1.386(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.390(4) . ?
C4 C3 1.390(5) . ?
C4 C9 1.458(4) . ?
C16 H16 0.9500 . ?
C16 C11 1.382(4) . ?
C16 C15 1.395(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(4) . ?
C6 H6 0.9500 . ?
C11 C12 1.402(4) . ?
C3 H3 0.9500 . ?
C17 C22 1.393(5) . ?
C17 C18 1.385(5) . ?
C29 C34 1.391(4) . ?
C29 C30 1.411(5) . ?
C23 C24 1.400(4) . ?
C23 C28 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(5) . ?
C9 C8 1.330(5) . ?
C9 C10 1.509(5) . ?
C40 C39 1.454(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.390(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(5) . ?
C39 C38 1.386(5) . ?
C46 C41 1.399(5) . ?
C46 C45 1.393(5) . ?
C7 C8 1.451(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C41 C42 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(6) . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.383(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.364(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.405(6) . ?
C37 H37 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.373(6) . ?
C43 H43 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.386(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.373(6) . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
O3 C49 1.090(8) . ?
O3 C48 1.496(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.368(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.409(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu P2 74.24(3) . . ?
N2 Cu P1 138.13(8) . . ?
N2 Cu P2 118.42(8) . . ?
N3 Cu P1 128.79(9) . . ?
N3 Cu P2 119.38(8) . . ?
N3 Cu N2 82.21(11) . . ?
N1 P1 Cu 90.23(9) . . ?
N1 P1 C11 105.18(13) . . ?
N1 P1 C17 106.32(14) . . ?
C11 P1 Cu 128.53(11) . . ?
C11 P1 C17 102.33(15) . . ?
C17 P1 Cu 120.18(10) . . ?
N1 P2 Cu 89.46(9) . . ?
N1 P2 C29 105.31(13) . . ?
N1 P2 C23 109.43(14) . . ?
C29 P2 Cu 122.09(11) . . ?
C23 P2 Cu 121.66(10) . . ?
C23 P2 C29 105.66(15) . . ?
F1 P3 F5 87.3(5) . . ?
F1 P3 F4 93.2(4) . . ?
F1 P3 F6 172.3(5) . . ?
F5 P3 F4 84.9(4) . . ?
F5 P3 F6 85.2(4) . . ?
F2 P3 F1 90.6(5) . . ?
F2 P3 F5 80.3(5) . . ?
F2 P3 F4 164.5(5) . . ?
F2 P3 F6 89.8(4) . . ?
F4 P3 F6 84.4(4) . . ?
F3 P3 F1 97.3(5) . . ?
F3 P3 F5 172.1(4) . . ?
F3 P3 F2 106.1(6) . . ?
F3 P3 F4 88.3(3) . . ?
F3 P3 F6 90.0(3) . . ?
F2A P3 F3A 69.7(8) . . ?
F2A P3 F1A 92.7(8) . . ?
F4A P3 F3A 88.1(5) . . ?
F4A P3 F2A 157.6(9) . . ?
F4A P3 F6A 95.8(5) . . ?
F4A P3 F5A 99.7(7) . . ?
F4A P3 F1A 81.8(8) . . ?
F6A P3 F3A 87.1(5) . . ?
F6A P3 F2A 85.9(7) . . ?
F6A P3 F1A 170.1(9) . . ?
F5A P3 F3A 170.9(6) . . ?
F5A P3 F2A 102.2(9) . . ?
F5A P3 F6A 96.5(7) . . ?
F5A P3 F1A 93.3(10) . . ?
F1A P3 F3A 83.2(8) . . ?
C7 O2 C5 121.2(3) . . ?
C39 N2 Cu 112.2(2) . . ?
C35 N2 Cu 130.1(2) . . ?
C35 N2 C39 117.6(3) . . ?
P2 N1 P1 106.07(13) . . ?
C1 N1 P1 125.5(2) . . ?
C1 N1 P2 127.9(2) . . ?
C40 N3 Cu 110.2(2) . . ?
C40 N3 C46 105.4(3) . . ?
C46 N3 Cu 143.9(2) . . ?
C40 N4 H4 126.1 . . ?
C40 N4 C41 107.9(3) . . ?
C41 N4 H4 126.1 . . ?
C4 C5 O2 121.0(3) . . ?
C6 C5 O2 115.9(3) . . ?
C6 C5 C4 123.1(3) . . ?
C2 C1 N1 120.4(3) . . ?
C2 C1 C6 120.4(3) . . ?
C6 C1 N1 119.3(3) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C9 118.4(3) . . ?
C3 C4 C9 124.4(3) . . ?
C11 C16 H16 119.9 . . ?
C11 C16 C15 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
C16 C11 P1 118.4(2) . . ?
C16 C11 C12 119.7(3) . . ?
C12 C11 P1 121.9(2) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C22 C17 P1 119.7(3) . . ?
C18 C17 P1 120.6(3) . . ?
C18 C17 C22 119.1(3) . . ?
C34 C29 P2 124.7(3) . . ?
C34 C29 C30 118.3(3) . . ?
C30 C29 P2 116.0(2) . . ?
C24 C23 P2 126.0(2) . . ?
C24 C23 C28 119.2(3) . . ?
C28 C23 P2 114.8(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C4 C9 C10 118.6(3) . . ?
C8 C9 C4 119.1(3) . . ?
C8 C9 C10 122.3(3) . . ?
N3 C40 N4 111.8(3) . . ?
N3 C40 C39 121.3(3) . . ?
N4 C40 C39 126.9(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
N2 C39 C40 113.2(3) . . ?
N2 C39 C38 122.0(3) . . ?
C38 C39 C40 124.8(3) . . ?
N3 C46 C41 109.0(3) . . ?
N3 C46 C45 129.7(3) . . ?
C45 C46 C41 121.3(3) . . ?
O2 C7 C8 117.5(3) . . ?
O1 C7 O2 117.1(3) . . ?
O1 C7 C8 125.4(3) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
N4 C41 C46 105.8(3) . . ?
N4 C41 C42 132.2(4) . . ?
C42 C41 C46 122.0(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
N2 C35 H35 118.3 . . ?
N2 C35 C36 123.5(3) . . ?
C36 C35 H35 118.3 . . ?
C46 C45 H45 121.7 . . ?
C44 C45 C46 116.7(4) . . ?
C44 C45 H45 121.7 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C9 C8 C7 122.6(3) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 119.1(3) . . ?
C37 C38 H38 120.5 . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 118.0(4) . . ?
C37 C36 H36 121.0 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.7 . . ?
C45 C44 H44 119.2 . . ?
C45 C44 C43 121.5(4) . . ?
C43 C44 H44 119.2 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C41 C42 H42 121.9 . . ?
C43 C42 C41 116.2(4) . . ?
C43 C42 H42 121.9 . . ?
C44 C43 H43 118.9 . . ?
C42 C43 C44 122.3(4) . . ?
C42 C43 H43 118.9 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C49 O3 C48 125.6(9) . . ?
O3 C49 H49A 107.9 . . ?
O3 C49 H49B 107.9 . . ?
O3 C49 C50 117.7(9) . . ?
H49A C49 H49B 107.2 . . ?
C50 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
O3 C48 H48A 110.9 . . ?
O3 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
C47 C48 O3 104.2(7) . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu P1 N1 P2 -0.31(12) . . . . ?
Cu P1 N1 C1 -172.6(2) . . . . ?
Cu P1 C11 C16 -2.8(3) . . . . ?
Cu P1 C11 C12 175.2(2) . . . . ?
Cu P1 C17 C22 108.9(2) . . . . ?
Cu P1 C17 C18 -62.4(3) . . . . ?
Cu P2 N1 P1 0.31(12) . . . . ?
Cu P2 N1 C1 172.4(3) . . . . ?
Cu P2 C29 C34 131.0(2) . . . . ?
Cu P2 C29 C30 -36.7(3) . . . . ?
Cu P2 C23 C24 156.8(3) . . . . ?
Cu P2 C23 C28 -24.3(3) . . . . ?
Cu N2 C39 C40 -6.3(3) . . . . ?
Cu N2 C39 C38 176.0(3) . . . . ?
Cu N2 C35 C36 -177.4(3) . . . . ?
Cu N3 C40 N4 -174.9(2) . . . . ?
Cu N3 C40 C39 7.7(4) . . . . ?
Cu N3 C46 C41 171.0(3) . . . . ?
Cu N3 C46 C45 -9.5(6) . . . . ?
P1 N1 C1 C2 -97.1(3) . . . . ?
P1 N1 C1 C6 82.2(3) . . . . ?
P1 C11 C12 C13 -177.3(3) . . . . ?
P1 C17 C22 C21 -172.9(3) . . . . ?
P1 C17 C18 C19 174.0(3) . . . . ?
P2 N1 C1 C2 92.3(3) . . . . ?
P2 N1 C1 C6 -88.4(3) . . . . ?
P2 C29 C34 C33 -168.8(3) . . . . ?
P2 C29 C30 C31 169.2(3) . . . . ?
P2 C23 C24 C25 -179.9(3) . . . . ?
P2 C23 C28 C27 179.3(3) . . . . ?
O2 C5 C4 C3 -175.8(3) . . . . ?
O2 C5 C4 C9 4.9(5) . . . . ?
O2 C5 C6 C1 178.9(3) . . . . ?
O2 C7 C8 C9 3.8(5) . . . . ?
O1 C7 C8 C9 -176.1(4) . . . . ?
N2 C39 C38 C37 2.1(5) . . . . ?
N2 C35 C36 C37 1.3(6) . . . . ?
N1 P1 C11 C16 -105.6(2) . . . . ?
N1 P1 C11 C12 72.4(3) . . . . ?
N1 P1 C17 C22 -151.1(2) . . . . ?
N1 P1 C17 C18 37.7(3) . . . . ?
N1 P2 C29 C34 -129.8(3) . . . . ?
N1 P2 C29 C30 62.5(3) . . . . ?
N1 P2 C23 C24 54.9(3) . . . . ?
N1 P2 C23 C28 -126.2(3) . . . . ?
N1 C1 C2 C3 -176.7(3) . . . . ?
N1 C1 C6 C5 177.5(3) . . . . ?
N3 C40 C39 N2 -1.0(4) . . . . ?
N3 C40 C39 C38 176.6(3) . . . . ?
N3 C46 C41 N4 0.6(4) . . . . ?
N3 C46 C41 C42 179.4(3) . . . . ?
N3 C46 C45 C44 -178.4(3) . . . . ?
N4 C40 C39 N2 -177.9(3) . . . . ?
N4 C40 C39 C38 -0.3(5) . . . . ?
N4 C41 C42 C43 177.7(4) . . . . ?
C5 O2 C7 O1 177.9(3) . . . . ?
C5 O2 C7 C8 -2.0(5) . . . . ?
C5 C4 C3 C2 -3.0(5) . . . . ?
C5 C4 C9 C8 -3.1(5) . . . . ?
C5 C4 C9 C10 174.6(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C9 C8 C7 -1.3(5) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
C16 C15 C14 C13 1.0(5) . . . . ?
C2 C1 C6 C5 -3.2(5) . . . . ?
C6 C5 C4 C3 3.8(5) . . . . ?
C6 C5 C4 C9 -175.5(3) . . . . ?
C6 C1 C2 C3 3.9(5) . . . . ?
C11 P1 N1 P2 129.97(15) . . . . ?
C11 P1 N1 C1 -42.3(3) . . . . ?
C11 P1 C17 C22 -41.0(3) . . . . ?
C11 P1 C17 C18 147.8(3) . . . . ?
C11 C16 C15 C14 0.2(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C3 C4 C9 C8 177.7(3) . . . . ?
C3 C4 C9 C10 -4.6(5) . . . . ?
C17 P1 N1 P2 -121.98(15) . . . . ?
C17 P1 N1 C1 65.7(3) . . . . ?
C17 P1 C11 C16 143.5(2) . . . . ?
C17 P1 C11 C12 -38.5(3) . . . . ?
C17 C22 C21 C20 -0.4(5) . . . . ?
C17 C18 C19 C20 -2.1(5) . . . . ?
C29 P2 N1 P1 -122.94(15) . . . . ?
C29 P2 N1 C1 49.1(3) . . . . ?
C29 P2 C23 C24 -58.0(3) . . . . ?
C29 P2 C23 C28 120.9(3) . . . . ?
C29 C34 C33 C32 1.1(5) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C23 P2 N1 P1 123.90(15) . . . . ?
C23 P2 N1 C1 -64.1(3) . . . . ?
C23 P2 C29 C34 -14.0(3) . . . . ?
C23 P2 C29 C30 178.3(2) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C23 C28 C27 C26 0.8(7) . . . . ?
C15 C16 C11 P1 177.0(2) . . . . ?
C15 C16 C11 C12 -1.1(5) . . . . ?
C15 C14 C13 C12 -1.3(5) . . . . ?
C9 C4 C3 C2 176.2(3) . . . . ?
C40 N3 C46 C41 -0.1(3) . . . . ?
C40 N3 C46 C45 179.3(3) . . . . ?
C40 N4 C41 C46 -0.9(4) . . . . ?
C40 N4 C41 C42 -179.5(4) . . . . ?
C40 C39 C38 C37 -175.3(3) . . . . ?
C22 C17 C18 C19 2.8(5) . . . . ?
C22 C21 C20 C19 1.1(5) . . . . ?
C39 N2 C35 C36 0.4(5) . . . . ?
C39 C38 C37 C36 -0.4(6) . . . . ?
C46 N3 C40 N4 -0.5(3) . . . . ?
C46 N3 C40 C39 -177.8(3) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?
C46 C45 C44 C43 -1.0(5) . . . . ?
C7 O2 C5 C4 -2.3(4) . . . . ?
C7 O2 C5 C6 178.0(3) . . . . ?
C18 C17 C22 C21 -1.5(5) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
C24 C23 C28 C27 -1.8(6) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C41 N4 C40 N3 0.9(4) . . . . ?
C41 N4 C40 C39 178.0(3) . . . . ?
C41 C46 C45 C44 0.9(5) . . . . ?
C41 C42 C43 C44 0.7(5) . . . . ?
C30 C29 C34 C33 -1.3(5) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C35 N2 C39 C40 175.6(3) . . . . ?
C35 N2 C39 C38 -2.1(5) . . . . ?
C35 C36 C37 C38 -1.3(6) . . . . ?
C45 C46 C41 N4 -178.9(3) . . . . ?
C45 C46 C41 C42 -0.1(5) . . . . ?
C45 C44 C43 C42 0.2(6) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C25 C26 C27 C28 0.7(7) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
C10 C9 C8 C7 -178.9(3) . . . . ?
C21 C20 C19 C18 0.2(6) . . . . ?
C49 O3 C48 C47 166.6(9) . . . . ?
C48 O3 C49 C50 177.8(8) . . . . ?

_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_nv322
_database_code_depnum_ccdc_archive 'CCDC 2266994'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H35 Cu N3 O3 P2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C47 H37 Cl2 Cu F6 N3 O3 P3'
_chemical_formula_weight         1033.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.9964(7)
_cell_length_b                   14.6953(3)
_cell_length_c                   17.3565(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.960(3)
_cell_angle_gamma                90
_cell_volume                     4589.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36168
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.7575
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 -6 0.2350
-1 -5 5 0.1630
2 6 5 0.2190
-8 1 0 0.2220
8 -1 0 0.0920
-1 -3 -3 0.2700
1 0 5 0.1790
1 -1 -1 0.2160
-1 4 4 0.2180
-1 0 -6 0.2800

_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.314
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.456
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
 280 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9339
_reflns_number_total             12587
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12587
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.069
_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)+(0.0800P)²+4.3553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1553
_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. Restrained distances
 P3-F6A \\sim P3-F6B
 with sigma of 0.02
 P3-F4A \\sim P3-F4B
 with sigma of 0.02
 P3-F5A \\sim P3-F5B
 with sigma of 0.02
 P3-F2A \\sim P3-F2B
 with sigma of 0.02
 P3-F1A \\sim P3-F1B
 with sigma of 0.02
 P3-F3A \\sim P3-F3B
 with sigma of 0.02
 F2B-F3B \\sim F1B-F5B
 with sigma of 0.02
 F2A-F3A \\sim F1A-F5A
 with sigma of 0.02
 F6A-P3 \\sim P3-F4A
 with sigma of 0.02
 Cl1A-C47A \\sim Cl1B-C46B
 with sigma of 0.02
 Cl2A-C47A \\sim Cl2B-C46B
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1B-Cl2B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F2B \\sim P3 \\sim F3B \\sim F1A \\sim F3A \\sim F1B \\sim F5A \\sim F4B \\sim
F5B \\sim F4A \\sim F6A \\sim F6B \\sim F2A: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2.5A
C47A \\sim Cl1A \\sim Cl2A \\sim C46B \\sim Cl2B \\sim Cl1B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
4. Rigid body (RIGU) restrains
 C47A, Cl1A, Cl2A, C46B, Cl2B, Cl1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(F2B)=Sof(F1B)=Sof(F3B)=Sof(F5B)=Sof(F4B)=Sof(F6B)=1-FVAR(1)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=Sof(F2A)=Sof(F1A)=Sof(F3A)=FVAR(1)
 Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(Cl2B)=Sof(Cl1B)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C47A)=Sof(H47A)=Sof(H47B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C47A(H47A,H47B), C46B(H46A,H46B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C22(H22), C28(H28), C18(H18), C24(H24), C5(H5), C30(H30),
 C34(H34), C27(H27), C21(H21), C16(H16), C6(H6), C31(H31), C19(H19), C25(H25),
 C20(H20), C46(H46), C32(H32), C26(H26), C12(H12), C35(H35), C33(H33), C45(H45),
  C14(H14), C36(H36), C38(H38), C13(H13), C15(H15), C37(H37), C44(H44), C43(H43)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.82653(2) 0.40978(2) 0.47363(2) 0.02197(9) Uani 1 1 d . . . . .
P2 P 0.70187(3) 0.43725(4) 0.48713(3) 0.01855(13) Uani 1 1 d . . . . .
P1 P 0.78514(3) 0.45695(4) 0.35596(3) 0.01807(13) Uani 1 1 d . . . . .
P3 P 0.85312(6) 1.02359(6) 0.32473(5) 0.0427(2) Uani 1 1 d D U . . .
Cl1A Cl 0.3775(6) 0.4288(7) -0.0548(10) 0.135(3) Uani 0.375(16) 1 d D U P A 1
Cl2A Cl 0.2294(5) 0.3602(7) -0.0592(6) 0.129(3) Uani 0.375(16) 1 d D U P A 1
O2 O 0.49037(10) 0.37005(12) 0.23552(10) 0.0228(4) Uani 1 1 d . . . . .
O1 O 0.39644(11) 0.31656(14) 0.16545(11) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.98624(11) 0.45489(15) 0.63714(11) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.69706(11) 0.46892(14) 0.39188(11) 0.0194(4) Uani 1 1 d . . . . .
F6A F 0.9182(5) 0.9542(7) 0.3051(5) 0.0621(18) Uani 0.666(7) 1 d D U P B 1
F4A F 0.7864(4) 1.0925(6) 0.3445(4) 0.0511(15) Uani 0.666(7) 1 d D U P B 1
N2 N 0.90261(12) 0.47771(17) 0.54150(13) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.87875(12) 0.29853(17) 0.52160(12) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.59116(13) 0.42032(17) 0.31235(13) 0.0194(5) Uani 1 1 d . . . . .
H2 H 0.607289 0.358967 0.316872 0.023 Uiso 1 1 calc R U . . .
C29 C 0.66756(14) 0.53037(17) 0.54499(13) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.63135(13) 0.49032(17) 0.34746(12) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.52689(14) 0.44188(17) 0.27048(13) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.42363(14) 0.38284(19) 0.19607(14) 0.0246(5) Uani 1 1 d . . . . .
C23 C 0.63607(14) 0.34438(17) 0.49711(13) 0.0209(5) Uani 1 1 d . . . . .
C11 C 0.81056(14) 0.56843(18) 0.31928(14) 0.0224(5) Uani 1 1 d . . . . .
C8 C 0.39285(15) 0.47408(19) 0.19537(15) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.345419 0.483564 0.171892 0.032 Uiso 1 1 calc R U . . .
C17 C 0.77149(13) 0.39091(17) 0.26865(13) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.50070(14) 0.53109(18) 0.26375(13) 0.0222(5) Uani 1 1 d . . . . .
C22 C 0.79137(14) 0.29898(18) 0.26999(14) 0.0230(5) Uani 1 1 d . . . . .
H22 H 0.815186 0.274012 0.314441 0.028 Uiso 1 1 calc R U . . .
C28 C 0.57968(14) 0.34235(18) 0.55112(14) 0.0235(5) Uani 1 1 d . . . . .
H28 H 0.568620 0.395482 0.579925 0.028 Uiso 1 1 calc R U . . .
C18 C 0.73656(14) 0.42741(18) 0.20299(14) 0.0238(5) Uani 1 1 d . . . . .
H18 H 0.723147 0.489924 0.201678 0.029 Uiso 1 1 calc R U . . .
C24 C 0.65149(15) 0.26466(18) 0.45566(14) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.689840 0.264950 0.418712 0.030 Uiso 1 1 calc R U . . .
C5 C 0.54447(15) 0.59998(18) 0.29632(14) 0.0248(5) Uani 1 1 d . . . . .
H5 H 0.529749 0.661619 0.289799 0.030 Uiso 1 1 calc R U . . .
C7 C 0.42872(15) 0.54580(19) 0.22658(14) 0.0256(5) Uani 1 1 d . . . . .
F5A F 0.8389(3) 1.0385(3) 0.2340(2) 0.0579(12) Uani 0.666(7) 1 d D U P B 1
C30 C 0.59844(15) 0.57341(18) 0.53435(14) 0.0246(5) Uani 1 1 d . . . . .
H30 H 0.564245 0.551757 0.496306 0.030 Uiso 1 1 calc R U . . .
C34 C 0.71656(15) 0.5621(2) 0.60235(15) 0.0280(5) Uani 1 1 d . . . . .
H34 H 0.763084 0.532807 0.610491 0.034 Uiso 1 1 calc R U . . .
C27 C 0.53951(16) 0.2629(2) 0.56305(16) 0.0292(6) Uani 1 1 d . . . . .
H27 H 0.500819 0.262298 0.599614 0.035 Uiso 1 1 calc R U . . .
C21 C 0.77642(16) 0.24411(19) 0.20661(16) 0.0287(6) Uani 1 1 d . . . . .
H21 H 0.790077 0.181672 0.207458 0.034 Uiso 1 1 calc R U . . .
C16 C 0.79272(16) 0.64627(19) 0.36118(17) 0.0302(6) Uani 1 1 d . . . . .
H16 H 0.764833 0.641082 0.406960 0.036 Uiso 1 1 calc R U . . .
C6 C 0.60880(15) 0.58049(18) 0.33788(14) 0.0234(5) Uani 1 1 d . . . . .
H6 H 0.637550 0.628420 0.359849 0.028 Uiso 1 1 calc R U . . .
C41 C 0.93077(15) 0.5621(2) 0.56417(16) 0.0290(6) Uani 1 1 d . . . . .
C31 C 0.58030(17) 0.6480(2) 0.57989(15) 0.0298(6) Uani 1 1 d . . . . .
H31 H 0.533696 0.677404 0.572525 0.036 Uiso 1 1 calc R U . . .
C19 C 0.72154(15) 0.3722(2) 0.13979(15) 0.0284(6) Uani 1 1 d . . . . .
H19 H 0.697736 0.396763 0.095173 0.034 Uiso 1 1 calc R U . . .
C25 C 0.61145(17) 0.18567(19) 0.46803(15) 0.0301(6) Uani 1 1 d . . . . .
H25 H 0.622262 0.132212 0.439551 0.036 Uiso 1 1 calc R U . . .
C20 C 0.74138(16) 0.2809(2) 0.14193(16) 0.0303(6) Uani 1 1 d . . . . .
H20 H 0.730867 0.243205 0.098637 0.036 Uiso 1 1 calc R U . . .
C39 C 0.92776(15) 0.3213(2) 0.57867(15) 0.0291(6) Uani 1 1 d . . . . .
C46 C 0.91666(17) 0.6494(2) 0.53724(17) 0.0337(6) Uani 1 1 d . . . . .
H46 H 0.881585 0.660861 0.496884 0.040 Uiso 1 1 calc R U . . .
C42 C 0.98196(15) 0.5468(2) 0.62432(16) 0.0321(6) Uani 1 1 d . . . . .
C32 C 0.62953(17) 0.6796(2) 0.63564(16) 0.0327(6) Uani 1 1 d . . . . .
H32 H 0.616847 0.730965 0.665913 0.039 Uiso 1 1 calc R U . . .
C26 C 0.55540(17) 0.1847(2) 0.52219(16) 0.0311(6) Uani 1 1 d . . . . .
H26 H 0.528094 0.130541 0.531087 0.037 Uiso 1 1 calc R U . . .
C12 C 0.85387(16) 0.5773(2) 0.25434(15) 0.0287(6) Uani 1 1 d . . . . .
H12 H 0.867439 0.524752 0.226002 0.034 Uiso 1 1 calc R U . . .
F2A F 0.7922(2) 0.9412(2) 0.3195(3) 0.0614(12) Uani 0.666(7) 1 d D U P B 1
C35 C 0.86931(17) 0.2088(2) 0.50774(17) 0.0325(6) Uani 1 1 d . . . . .
H35 H 0.835590 0.190917 0.467852 0.039 Uiso 1 1 calc R U . . .
C33 C 0.69733(18) 0.6367(2) 0.64768(17) 0.0361(7) Uani 1 1 d . . . . .
H33 H 0.730651 0.658039 0.686682 0.043 Uiso 1 1 calc R U . . .
C40 C 0.93736(14) 0.4184(2) 0.58530(14) 0.0288(6) Uani 1 1 d . . . . .
C45 C 0.95676(16) 0.7193(2) 0.57263(19) 0.0385(7) Uani 1 1 d . . . . .
H45 H 0.949632 0.780086 0.555291 0.046 Uiso 1 1 calc R U . . .
C14 C 0.85749(18) 0.7393(2) 0.27076(19) 0.0392(7) Uani 1 1 d . . . . .
H14 H 0.872550 0.797705 0.253498 0.047 Uiso 1 1 calc R U . . .
C36 C 0.90646(19) 0.1417(2) 0.54895(19) 0.0417(7) Uani 1 1 d . . . . .
H36 H 0.898534 0.079278 0.537150 0.050 Uiso 1 1 calc R U . . .
C10 C 0.39518(18) 0.6393(2) 0.22688(16) 0.0342(7) Uani 1 1 d . . . . .
H10A H 0.346230 0.637549 0.201307 0.051 Uiso 1 1 calc R U . . .
H10B H 0.427587 0.681362 0.199342 0.051 Uiso 1 1 calc R U . . .
H10C H 0.389806 0.659973 0.280168 0.051 Uiso 1 1 calc R U . . .
C38 C 0.96571(17) 0.2581(2) 0.62277(17) 0.0385(7) Uani 1 1 d . . . . .
H38 H 0.998483 0.277401 0.663005 0.046 Uiso 1 1 calc R U . . .
C13 C 0.87749(18) 0.6625(2) 0.23049(17) 0.0370(7) Uani 1 1 d . . . . .
H13 H 0.907547 0.667972 0.186251 0.044 Uiso 1 1 calc R U . . .
C15 C 0.81564(18) 0.7312(2) 0.3361(2) 0.0380(7) Uani 1 1 d . . . . .
H15 H 0.802362 0.784059 0.364112 0.046 Uiso 1 1 calc R U . . .
F1A F 0.9076(3) 1.1038(3) 0.3290(4) 0.0743(14) Uani 0.666(7) 1 d D U P B 1
C37 C 0.9559(2) 0.1671(3) 0.6083(2) 0.0447(8) Uani 1 1 d . . . . .
H37 H 0.982004 0.122511 0.637750 0.054 Uiso 1 1 calc R U . . .
C44 C 1.00725(17) 0.7024(3) 0.63301(19) 0.0418(8) Uani 1 1 d . . . . .
H44 H 1.033139 0.752168 0.655850 0.050 Uiso 1 1 calc R U . . .
C43 C 1.02063(16) 0.6161(3) 0.66042(19) 0.0389(7) Uani 1 1 d . . . . .
H43 H 1.054574 0.604837 0.701839 0.047 Uiso 1 1 calc R U . . .
F3A F 0.8634(3) 0.9998(4) 0.4134(2) 0.0785(14) Uani 0.666(7) 1 d D U P B 1
C47A C 0.2915(9) 0.4065(15) 0.0038(10) 0.089(4) Uani 0.375(16) 1 d D U P A 1
H47A H 0.302730 0.363853 0.046594 0.107 Uiso 0.375(16) 1 calc R U P A 1
H47B H 0.272082 0.463904 0.025522 0.107 Uiso 0.375(16) 1 calc R U P A 1
F2B F 0.8113(7) 0.9476(6) 0.3655(7) 0.083(2) Uani 0.334(7) 1 d D U P B 2
F1B F 0.9010(5) 1.1093(6) 0.2839(6) 0.063(2) Uani 0.334(7) 1 d D U P B 2
F3B F 0.9059(6) 1.0402(7) 0.4005(5) 0.074(2) Uani 0.334(7) 1 d D U P B 2
F5B F 0.8036(6) 1.0187(7) 0.2524(6) 0.066(2) Uani 0.334(7) 1 d D U P B 2
F4B F 0.7986(11) 1.0966(15) 0.3595(11) 0.068(3) Uani 0.334(7) 1 d D U P B 2
F6B F 0.9110(9) 0.9545(13) 0.2894(9) 0.054(3) Uani 0.334(7) 1 d D U P B 2
C46B C 0.2997(6) 0.3718(9) 0.0095(6) 0.081(3) Uani 0.625(16) 1 d D U P A 2
H46A H 0.319320 0.316058 0.034677 0.097 Uiso 0.625(16) 1 calc R U P A 2
H46B H 0.277963 0.410118 0.050221 0.097 Uiso 0.625(16) 1 calc R U P A 2
Cl2B Cl 0.23188(17) 0.3414(4) -0.0515(3) 0.0908(15) Uani 0.625(16) 1 d D U P A
2
Cl1B Cl 0.37616(14) 0.4321(2) -0.0306(2) 0.0550(9) Uani 0.625(16) 1 d D U P A 2


_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
Cu P2 2.2953(7) . ?
Cu P1 2.2705(7) . ?
Cu N2 2.051(2) . ?
Cu N3 2.055(2) . ?
P2 N1 1.718(2) . ?
P2 C29 1.812(3) . ?
P2 C23 1.817(3) . ?
P1 N1 1.722(2) . ?
P1 C11 1.819(3) . ?
P1 C17 1.813(2) . ?
P3 F6A 1.593(6) . ?
P3 F4A 1.612(6) . ?
P3 F5A 1.606(4) . ?
P3 F2A 1.634(4) . ?
P3 F1A 1.533(4) . ?
P3 F3A 1.586(4) . ?
P3 F2B 1.528(9) . ?
P3 F1B 1.688(9) . ?
P3 F3B 1.627(7) . ?
P3 F5B 1.529(8) . ?
P3 F4B 1.581(13) . ?
P3 F6B 1.585(12) . ?
Cl1A C47A 1.894(15) . ?
Cl2A C47A 1.694(14) . ?
O2 C3 1.379(3) . ?
O2 C9 1.385(3) . ?
O1 C9 1.209(3) . ?
O3 C42 1.371(4) . ?
O3 C40 1.358(3) . ?
N1 C1 1.436(3) . ?
N2 C41 1.394(4) . ?
N2 C40 1.308(4) . ?
N3 C39 1.357(3) . ?
N3 C35 1.351(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(3) . ?
C2 C3 1.392(3) . ?
C29 C30 1.405(4) . ?
C29 C34 1.399(4) . ?
C1 C6 1.395(3) . ?
C3 C4 1.397(3) . ?
C9 C8 1.451(4) . ?
C23 C28 1.393(3) . ?
C23 C24 1.405(4) . ?
C11 C16 1.396(4) . ?
C11 C12 1.387(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.345(4) . ?
C17 C22 1.398(4) . ?
C17 C18 1.399(3) . ?
C4 C5 1.397(4) . ?
C4 C7 1.454(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(4) . ?
C7 C10 1.501(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.396(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(4) . ?
C6 H6 0.9500 . ?
C41 C46 1.387(4) . ?
C41 C42 1.399(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C20 H20 0.9500 . ?
C39 C40 1.442(4) . ?
C39 C38 1.378(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.393(4) . ?
C42 C43 1.378(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(4) . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(4) . ?
C33 H33 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.398(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(5) . ?
C14 C15 1.377(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.371(5) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.375(5) . ?
C43 H43 0.9500 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C46B H46A 0.9900 . ?
C46B H46B 0.9900 . ?
C46B Cl2B 1.663(8) . ?
C46B Cl1B 1.788(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu P2 74.44(2) . . ?
N2 Cu P2 120.00(7) . . ?
N2 Cu P1 125.02(7) . . ?
N2 Cu N3 81.84(9) . . ?
N3 Cu P2 122.66(7) . . ?
N3 Cu P1 138.44(7) . . ?
N1 P2 Cu 89.02(7) . . ?
N1 P2 C29 108.46(11) . . ?
N1 P2 C23 105.83(10) . . ?
C29 P2 Cu 122.15(8) . . ?
C29 P2 C23 106.60(12) . . ?
C23 P2 Cu 121.15(9) . . ?
N1 P1 Cu 89.75(7) . . ?
N1 P1 C11 105.85(11) . . ?
N1 P1 C17 104.16(11) . . ?
C11 P1 Cu 120.61(8) . . ?
C17 P1 Cu 128.78(9) . . ?
C17 P1 C11 102.76(11) . . ?
F6A P3 F4A 179.1(5) . . ?
F6A P3 F5A 89.1(3) . . ?
F6A P3 F2A 90.5(4) . . ?
F4A P3 F2A 88.6(4) . . ?
F5A P3 F4A 90.9(3) . . ?
F5A P3 F2A 87.2(2) . . ?
F1A P3 F6A 91.8(5) . . ?
F1A P3 F4A 89.1(4) . . ?
F1A P3 F5A 91.9(3) . . ?
F1A P3 F2A 177.6(3) . . ?
F1A P3 F3A 93.3(3) . . ?
F3A P3 F6A 89.5(4) . . ?
F3A P3 F4A 90.4(3) . . ?
F3A P3 F5A 174.6(3) . . ?
F3A P3 F2A 87.6(3) . . ?
F2B P3 F1B 177.2(5) . . ?
F2B P3 F3B 91.2(5) . . ?
F2B P3 F5B 93.5(6) . . ?
F2B P3 F4B 90.3(11) . . ?
F2B P3 F6B 92.5(9) . . ?
F3B P3 F1B 86.1(5) . . ?
F5B P3 F1B 89.2(5) . . ?
F5B P3 F3B 174.1(5) . . ?
F5B P3 F4B 89.3(8) . . ?
F5B P3 F6B 91.7(7) . . ?
F4B P3 F1B 88.7(10) . . ?
F4B P3 F3B 87.0(7) . . ?
F4B P3 F6B 176.9(13) . . ?
F6B P3 F1B 88.4(8) . . ?
F6B P3 F3B 91.7(7) . . ?
C3 O2 C9 121.1(2) . . ?
C40 O3 C42 104.3(2) . . ?
P2 N1 P1 106.79(11) . . ?
C1 N1 P2 127.13(16) . . ?
C1 N1 P1 125.66(15) . . ?
C41 N2 Cu 146.2(2) . . ?
C40 N2 Cu 108.53(19) . . ?
C40 N2 C41 105.1(2) . . ?
C39 N3 Cu 112.72(19) . . ?
C35 N3 Cu 130.49(19) . . ?
C35 N3 C39 116.7(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.8(2) . . ?
C30 C29 P2 125.20(19) . . ?
C34 C29 P2 115.45(19) . . ?
C34 C29 C30 119.3(2) . . ?
C2 C1 N1 119.4(2) . . ?
C2 C1 C6 120.1(2) . . ?
C6 C1 N1 120.5(2) . . ?
O2 C3 C2 116.2(2) . . ?
O2 C3 C4 121.6(2) . . ?
C2 C3 C4 122.2(2) . . ?
O2 C9 C8 117.2(2) . . ?
O1 C9 O2 116.7(2) . . ?
O1 C9 C8 126.1(2) . . ?
C28 C23 P2 124.3(2) . . ?
C28 C23 C24 118.6(2) . . ?
C24 C23 P2 116.28(19) . . ?
C16 C11 P1 119.6(2) . . ?
C12 C11 P1 121.2(2) . . ?
C12 C11 C16 118.9(3) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 C9 122.7(2) . . ?
C7 C8 H8 118.6 . . ?
C22 C17 P1 118.19(19) . . ?
C22 C17 C18 119.7(2) . . ?
C18 C17 P1 121.90(19) . . ?
C3 C4 C7 118.3(2) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C7 124.4(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C8 C7 C4 118.7(2) . . ?
C8 C7 C10 121.9(2) . . ?
C4 C7 C10 119.4(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.1 . . ?
N2 C41 C42 107.4(3) . . ?
C46 C41 N2 131.6(3) . . ?
C46 C41 C42 121.0(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N3 C39 C40 112.2(2) . . ?
N3 C39 C38 123.3(3) . . ?
C38 C39 C40 124.5(3) . . ?
C41 C46 H46 121.8 . . ?
C41 C46 C45 116.3(3) . . ?
C45 C46 H46 121.8 . . ?
O3 C42 C41 108.3(2) . . ?
O3 C42 C43 128.9(3) . . ?
C43 C42 C41 122.8(3) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
N3 C35 H35 118.5 . . ?
N3 C35 C36 123.1(3) . . ?
C36 C35 H35 118.5 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
O3 C40 C39 121.3(2) . . ?
N2 C40 O3 114.9(3) . . ?
N2 C40 C39 123.8(2) . . ?
C46 C45 H45 119.2 . . ?
C46 C45 C44 121.7(3) . . ?
C44 C45 H45 119.2 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.2(3) . . ?
C38 C37 H37 120.9 . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.1(3) . . ?
C43 C44 H44 118.9 . . ?
C42 C43 H43 121.9 . . ?
C44 C43 C42 116.1(3) . . ?
C44 C43 H43 121.9 . . ?
Cl1A C47A H47A 110.7 . . ?
Cl1A C47A H47B 110.7 . . ?
Cl2A C47A Cl1A 105.0(10) . . ?
Cl2A C47A H47A 110.7 . . ?
Cl2A C47A H47B 110.7 . . ?
H47A C47A H47B 108.8 . . ?
H46A C46B H46B 107.3 . . ?
Cl2B C46B H46A 108.2 . . ?
Cl2B C46B H46B 108.2 . . ?
Cl2B C46B Cl1B 116.5(6) . . ?
Cl1B C46B H46A 108.2 . . ?
Cl1B C46B H46B 108.2 . . ?

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
Cu P2 N1 P1 0.47(10) . . . . ?
Cu P2 N1 C1 173.3(2) . . . . ?
Cu P2 C29 C30 154.37(19) . . . . ?
Cu P2 C29 C34 -23.2(2) . . . . ?
Cu P2 C23 C28 134.73(19) . . . . ?
Cu P2 C23 C24 -34.8(2) . . . . ?
Cu P1 N1 P2 -0.48(10) . . . . ?
Cu P1 N1 C1 -173.5(2) . . . . ?
Cu P1 C11 C16 -58.1(2) . . . . ?
Cu P1 C11 C12 115.4(2) . . . . ?
Cu P1 C17 C22 -3.2(2) . . . . ?
Cu P1 C17 C18 171.67(16) . . . . ?
Cu N2 C41 C46 -7.4(5) . . . . ?
Cu N2 C41 C42 173.3(2) . . . . ?
Cu N2 C40 O3 -175.83(17) . . . . ?
Cu N2 C40 C39 6.3(3) . . . . ?
Cu N3 C39 C40 -6.8(3) . . . . ?
Cu N3 C39 C38 175.5(2) . . . . ?
Cu N3 C35 C36 -176.0(2) . . . . ?
P2 N1 C1 C2 -85.2(3) . . . . ?
P2 N1 C1 C6 96.3(3) . . . . ?
P2 C29 C30 C31 -176.2(2) . . . . ?
P2 C29 C34 C33 176.7(2) . . . . ?
P2 C23 C28 C27 -169.7(2) . . . . ?
P2 C23 C24 C25 170.3(2) . . . . ?
P1 N1 C1 C2 86.3(3) . . . . ?
P1 N1 C1 C6 -92.1(3) . . . . ?
P1 C11 C16 C15 176.2(2) . . . . ?
P1 C11 C12 C13 -175.1(2) . . . . ?
P1 C17 C22 C21 174.8(2) . . . . ?
P1 C17 C18 C19 -174.4(2) . . . . ?
O2 C3 C4 C5 -175.3(2) . . . . ?
O2 C3 C4 C7 7.3(3) . . . . ?
O2 C9 C8 C7 4.5(4) . . . . ?
O1 C9 C8 C7 -175.6(3) . . . . ?
O3 C42 C43 C44 177.1(3) . . . . ?
N1 P2 C29 C30 53.5(2) . . . . ?
N1 P2 C29 C34 -124.0(2) . . . . ?
N1 P2 C23 C28 -126.6(2) . . . . ?
N1 P2 C23 C24 63.8(2) . . . . ?
N1 P1 C11 C16 41.3(2) . . . . ?
N1 P1 C11 C12 -145.2(2) . . . . ?
N1 P1 C17 C22 -104.5(2) . . . . ?
N1 P1 C17 C18 70.3(2) . . . . ?
N1 C1 C6 C5 -178.6(2) . . . . ?
N2 C41 C46 C45 -178.4(3) . . . . ?
N2 C41 C42 O3 1.2(3) . . . . ?
N2 C41 C42 C43 179.8(3) . . . . ?
N3 C39 C40 O3 -177.5(2) . . . . ?
N3 C39 C40 N2 0.2(4) . . . . ?
N3 C39 C38 C37 1.7(5) . . . . ?
N3 C35 C36 C37 0.5(5) . . . . ?
C2 C1 C6 C5 3.0(4) . . . . ?
C2 C3 C4 C5 4.5(4) . . . . ?
C2 C3 C4 C7 -172.9(2) . . . . ?
C29 P2 N1 P1 124.21(12) . . . . ?
C29 P2 N1 C1 -62.9(2) . . . . ?
C29 P2 C23 C28 -11.3(2) . . . . ?
C29 P2 C23 C24 179.16(18) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C29 C34 C33 C32 -0.2(5) . . . . ?
C1 C2 C3 O2 178.6(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C3 O2 C9 O1 178.1(2) . . . . ?
C3 O2 C9 C8 -2.0(3) . . . . ?
C3 C2 C1 N1 179.0(2) . . . . ?
C3 C2 C1 C6 -2.6(3) . . . . ?
C3 C4 C5 C6 -4.0(4) . . . . ?
C3 C4 C7 C8 -4.7(4) . . . . ?
C3 C4 C7 C10 172.8(2) . . . . ?
C9 O2 C3 C2 176.3(2) . . . . ?
C9 O2 C3 C4 -3.9(3) . . . . ?
C9 C8 C7 C4 -1.1(4) . . . . ?
C9 C8 C7 C10 -178.6(2) . . . . ?
C23 P2 N1 P1 -121.73(12) . . . . ?
C23 P2 N1 C1 51.1(2) . . . . ?
C23 P2 C29 C30 -60.0(2) . . . . ?
C23 P2 C29 C34 122.4(2) . . . . ?
C23 C28 C27 C26 0.7(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C11 P1 N1 P2 -122.36(12) . . . . ?
C11 P1 N1 C1 64.6(2) . . . . ?
C11 P1 C17 C22 145.3(2) . . . . ?
C11 P1 C17 C18 -39.9(2) . . . . ?
C11 C16 C15 C14 -1.5(5) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C17 P1 N1 P2 129.67(12) . . . . ?
C17 P1 N1 C1 -43.3(2) . . . . ?
C17 P1 C11 C16 150.2(2) . . . . ?
C17 P1 C11 C12 -36.3(2) . . . . ?
C17 C22 C21 C20 -0.2(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C22 C21 C20 C19 0.4(4) . . . . ?
C28 C23 C24 C25 0.1(4) . . . . ?
C28 C27 C26 C25 -0.7(4) . . . . ?
C18 C17 C22 C21 -0.1(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C5 C4 C7 C8 178.1(3) . . . . ?
C5 C4 C7 C10 -4.4(4) . . . . ?
C7 C4 C5 C6 173.2(2) . . . . ?
C30 C29 C34 C33 -1.0(4) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
C34 C29 C30 C31 1.3(4) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
C41 N2 C40 O3 1.0(3) . . . . ?
C41 N2 C40 C39 -176.8(2) . . . . ?
C41 C46 C45 C44 -1.3(4) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C39 N3 C35 C36 0.4(4) . . . . ?
C39 C38 C37 C36 -0.7(5) . . . . ?
C46 C41 C42 O3 -178.2(2) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
C46 C45 C44 C43 0.5(5) . . . . ?
C42 O3 C40 N2 -0.3(3) . . . . ?
C42 O3 C40 C39 177.6(2) . . . . ?
C42 C41 C46 C45 0.8(4) . . . . ?
C12 C11 C16 C15 2.6(4) . . . . ?
C35 N3 C39 C40 176.1(2) . . . . ?
C35 N3 C39 C38 -1.5(4) . . . . ?
C35 C36 C37 C38 -0.3(5) . . . . ?
C40 O3 C42 C41 -0.6(3) . . . . ?
C40 O3 C42 C43 -179.1(3) . . . . ?
C40 N2 C41 C46 178.0(3) . . . . ?
C40 N2 C41 C42 -1.3(3) . . . . ?
C40 C39 C38 C37 -175.7(3) . . . . ?
C45 C44 C43 C42 0.7(4) . . . . ?
C38 C39 C40 O3 0.1(4) . . . . ?
C38 C39 C40 N2 177.9(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C15 C14 C13 C12 1.8(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_nv198
_database_code_depnum_ccdc_archive 'CCDC 2266993'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H35 Cu N3 O2 P2), 2(B F4), 3(C H2 Cl2)'
_chemical_formula_sum            'C95 H76 B2 Cl6 Cu2 F8 N6 O4 P4'
_chemical_formula_weight         2002.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.1317(18)
_cell_length_b                   14.1718(4)
_cell_length_c                   17.4639(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.037(3)
_cell_angle_gamma                90
_cell_volume                     8999.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30094
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      1.54
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.635
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.8087
_exptl_absorpt_correction_T_min  0.4220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 2 3 0.1920
-10 -2 -3 0.1420
5 0 -3 0.3360
-5 0 3 0.2920
-1 1 0 0.0720
1 -1 0 0.1730
3 -5 1 0.1630
5 -2 -2 0.2420
-6 -1 -1 0.1260

_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.247
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         1.542
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 183 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7605
_reflns_number_total             9958
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     735
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.083
_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)+(0.0436P)²+25.4827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1208
_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. Restrained distances
 Cl3A-C47A
 1.78 with sigma of 0.02
 Cl4A-C47A
 1.77 with sigma of 0.02
 Cl3A-C47A = Cl4A-C47A
 1.771 with sigma of 0.01
 Cl3A-Cl4A
 2.916 with sigma of 0.03
 Cl3A-Cl4A
 2.92 with sigma of 0.04
 Cl3A-C47A \\sim Cl3B-C47B
 with sigma of 0.02
 Cl4A-C47A \\sim Cl4B-C47B
 with sigma of 0.02
 Cl3A-Cl4A \\sim Cl3B-Cl4B
 with sigma of 0.04
 P1-C40A \\sim P1-C40B
 with sigma of 0.02
 C40A-C41A \\sim C40B-C41B
 with sigma of 0.02
 C40A-C45A \\sim C40B-C45B
 with sigma of 0.02
 C41A-C42A \\sim C41B-C42B
 with sigma of 0.02
 C45A-C44A \\sim C45B-C44B
 with sigma of 0.02
 C42A-C43A \\sim C42B-C43B
 with sigma of 0.02
 C44A-C43A \\sim C44B-C43B
 with sigma of 0.02
 P1-C41A \\sim P1-C41B
 with sigma of 0.04
 P1-C45A \\sim P1-C45B
 with sigma of 0.04
 C40A-C42A \\sim C40B-C42B
 with sigma of 0.04
 C40A-C44A \\sim C40B-C44B
 with sigma of 0.04
 C41A-C45A \\sim C41B-C45B
 with sigma of 0.04
 C41A-C43A \\sim C41B-C43B
 with sigma of 0.04
 C45A-C43A \\sim C45B-C43B
 with sigma of 0.04
 C42A-C44A \\sim C42B-C44B
 with sigma of 0.04
 Cl2A-C46A \\sim Cl2B-C46B
 with sigma of 0.02
 Cl1A-C46A \\sim Cl1B-C46B
 with sigma of 0.02
 Cl2A-Cl1A \\sim Cl2B-Cl1B
 with sigma of 0.04
 Cl4A-C47A \\sim C47A-Cl3B
 with sigma of 0.02
 F1A-B \\sim F1B-B
 with sigma of 0.02
 F3A-B \\sim F3B-B
 with sigma of 0.02
 F2B-B \\sim F2A-B
 with sigma of 0.02
 F4A-B \\sim F4B-B
 with sigma of 0.02
 F1A-F4A \\sim F3B-F2A \\sim F1B-F4B \\sim F2B-F3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3A \\sim Cl4A \\sim C47A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl4B \\sim Cl3A \\sim C47A \\sim Cl4A \\sim Cl3B \\sim C47B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
C40A \\sim C40B \\sim C45B \\sim C45A \\sim C44B \\sim C44A \\sim C43A \\sim
C43B \\sim C42B \\sim C42A \\sim C41B \\sim C41A: within 2.5A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2.5A
C46A \\sim Cl2A \\sim Cl1A \\sim Cl2B \\sim C46B \\sim Cl1B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
B \\sim F1A \\sim F3A \\sim F3B \\sim F4A \\sim F2A \\sim F2B \\sim F4B \\sim
F1B: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2.5A
Uanis(Cl4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(C47A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F3B)
\\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F4B) \\sim Ueq,
Uanis(F3A) \\sim Ueq, Uanis(F2B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl3A, Cl4A, C47A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C40B)=Sof(C45B)=Sof(H45B)=Sof(C44B)=Sof(H44B)=Sof(C43B)=Sof(H43B)=
 Sof(C42B)=Sof(H42B)=Sof(C41B)=Sof(H41B)=1-FVAR(1)
 Sof(C40A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=
 Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=FVAR(1)
 Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(Cl1B)=Sof(Cl2B)=1-FVAR(2)
 Sof(Cl2A)=Sof(Cl1A)=Sof(C46A)=Sof(H46A)=Sof(H46B)=FVAR(2)
 Sof(F3B)=Sof(F2A)=Sof(F1B)=1-FVAR(3)
 Sof(F1A)=Sof(F3A)=Sof(F2B)=FVAR(3)
 Fixed Sof: F4A(0.7) Cl3A(0.25) Cl4A(0.25) C47A(0.25) H47A(0.25) H47B(0.25)
 Cl3B(0.25) C47B(0.25) H47C(0.25) H47D(0.25) Cl4B(0.25) F4B(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C46A(H46A,H46B), C47A(H47A,H47B), C47B(H47C,H47D), C46B(H46C,H46D)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C35(H35), C33(H33), C29(H29), C2(H2), C8(H8), C23(H23),
 C45A(H45A), C44A(H44A), C43A(H43A), C42A(H42A), C41A(H41A), C31(H31), C39(H39),
  C32(H32), C37(H37), C38(H38), C27(H27), C30(H30), C11(H11), C36(H36),
 C26(H26), C24(H24), C25(H25), C21(H21), C12(H12), C19(H19), C17(H17), C13(H13),
  C20(H20), C16(H16), C45B(H45B), C44B(H44B), C43B(H43B), C42B(H42B), C41B(H41B)
6.c Fitted hexagon refined as free rotating group:
 C40A(C45A,C44A,C43A,C42A,C41A), C40B(C45B,C44B,C43B,C42B,C41B)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu Cu 0.58809(2) 0.33755(2) 0.37499(2) 0.03031(10) Uani 1 1 d . . . . .
P1 P 0.60862(2) 0.28817(5) 0.51001(4) 0.02434(14) Uani 1 1 d D . . . .
P2 P 0.64978(2) 0.31265(5) 0.41903(4) 0.02564(15) Uani 1 1 d . . . . .
Cl2A Cl 0.6895(3) -0.1768(11) 0.4037(10) 0.087(2) Uani 0.44(3) 1 d D U P A 1
Cl1A Cl 0.6174(2) -0.1039(5) 0.3053(6) 0.071(2) Uani 0.44(3) 1 d D U P A 1
O2 O 0.75486(5) 0.37345(12) 0.77004(11) 0.0286(4) Uani 1 1 d . . . . .
O1 O 0.80109(6) 0.42434(14) 0.88600(13) 0.0364(5) Uani 1 1 d . . . . .
N1 N 0.65234(6) 0.27834(15) 0.51556(13) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.56288(7) 0.45315(19) 0.30822(17) 0.0389(6) Uani 1 1 d . . . . .
N2 N 0.55204(7) 0.26827(19) 0.26984(15) 0.0370(6) Uani 1 1 d . . . . .
C1 C 0.68443(7) 0.25439(18) 0.59059(16) 0.0248(5) Uani 1 1 d . . . . .
C28 C 0.68214(7) 0.40904(19) 0.43948(16) 0.0264(5) Uani 1 1 d . . . . .
C5 C 0.73610(7) 0.30083(17) 0.71685(16) 0.0244(5) Uani 1 1 d . . . . .
C6 C 0.70498(7) 0.32497(18) 0.64483(16) 0.0263(5) Uani 1 1 d . . . . .
H6 H 0.697880 0.389180 0.632917 0.032 Uiso 1 1 calc R U . . .
F1A F 0.55797(8) 0.6560(3) 0.4761(3) 0.0875(12) Uani 0.919(6) 1 d D U P B 1
C4 C 0.74794(7) 0.20769(18) 0.73488(16) 0.0263(5) Uani 1 1 d . . . . .
F3A F 0.61789(8) 0.6601(2) 0.5042(2) 0.0865(11) Uani 0.919(6) 1 d D U P B 1
C34 C 0.61399(7) 0.36003(19) 0.60040(17) 0.0277(6) Uani 1 1 d . . . . .
C7 C 0.78726(8) 0.35733(19) 0.84150(17) 0.0295(6) Uani 1 1 d . . . . .
C9 C 0.78315(8) 0.18981(19) 0.80525(17) 0.0291(6) Uani 1 1 d . . . . .
C3 C 0.72561(8) 0.13760(18) 0.68097(17) 0.0298(6) Uani 1 1 d . . . . .
H3 H 0.732261 0.073240 0.693759 0.036 Uiso 1 1 calc R U . . .
C35 C 0.60175(7) 0.4529(2) 0.58433(19) 0.0317(6) Uani 1 1 d . . . . .
H35 H 0.589524 0.474476 0.527659 0.038 Uiso 1 1 calc R U . . .
C33 C 0.67408(8) 0.4921(2) 0.47142(18) 0.0324(6) Uani 1 1 d . . . . .
H33 H 0.654480 0.492534 0.488321 0.039 Uiso 1 1 calc R U . . .
C29 C 0.71066(8) 0.4103(2) 0.41451(18) 0.0335(6) Uani 1 1 d . . . . .
H29 H 0.716365 0.354879 0.391846 0.040 Uiso 1 1 calc R U . . .
C2 C 0.69426(8) 0.15951(18) 0.60985(17) 0.0285(6) Uani 1 1 d . . . . .
H2 H 0.679460 0.110828 0.574270 0.034 Uiso 1 1 calc R U . . .
C22 C 0.66671(8) 0.21818(19) 0.37496(17) 0.0290(6) Uani 1 1 d . . . . .
C8 C 0.80162(8) 0.26210(19) 0.85460(17) 0.0302(6) Uani 1 1 d . . . . .
H8 H 0.824969 0.250335 0.899771 0.036 Uiso 1 1 calc R U . . .
F2B F 0.59581(12) 0.7531(3) 0.5787(2) 0.1040(15) Uani 0.919(6) 1 d D U P B 2
C23 C 0.64429(8) 0.1952(2) 0.29118(18) 0.0355(6) Uani 1 1 d . . . . .
H23 H 0.622485 0.230433 0.260905 0.043 Uiso 1 1 calc R U . . .
C48 C 0.53842(8) 0.4287(3) 0.22829(19) 0.0412(8) Uani 1 1 d . . . . .
C40A C 0.5985(3) 0.1680(4) 0.5308(6) 0.0302(14) Uani 0.518(14) 1 d DG U P C 1
C45A C 0.5839(2) 0.1450(4) 0.5878(5) 0.0369(15) Uani 0.518(14) 1 d DG U P C 1
H45A H 0.580666 0.192587 0.622378 0.044 Uiso 0.518(14) 1 calc R U P C 1
C44A C 0.5741(2) 0.0523(5) 0.5943(4) 0.0416(15) Uani 0.518(14) 1 d DG U P C 1
H44A H 0.564104 0.036537 0.633263 0.050 Uiso 0.518(14) 1 calc R U P C 1
C43A C 0.5788(3) -0.0174(4) 0.5438(4) 0.0474(17) Uani 0.518(14) 1 d DG U P C 1
H43A H 0.572079 -0.080770 0.548197 0.057 Uiso 0.518(14) 1 calc R U P C 1
C42A C 0.5934(3) 0.0056(5) 0.4868(5) 0.0476(17) Uani 0.518(14) 1 d DG U P C 1
H42A H 0.596616 -0.042028 0.452247 0.057 Uiso 0.518(14) 1 calc R U P C 1
C41A C 0.6032(3) 0.0983(6) 0.4803(6) 0.0406(14) Uani 0.518(14) 1 d DG U P C 1
H41A H 0.613178 0.114021 0.441361 0.049 Uiso 0.518(14) 1 calc R U P C 1
C31 C 0.72263(9) 0.5735(2) 0.4539(2) 0.0398(7) Uani 1 1 d . . . . .
H31 H 0.736412 0.629369 0.458432 0.048 Uiso 1 1 calc R U . . .
C39 C 0.63217(8) 0.3289(2) 0.68392(18) 0.0356(6) Uani 1 1 d . . . . .
H39 H 0.640564 0.265549 0.695457 0.043 Uiso 1 1 calc R U . . .
C32 C 0.69419(9) 0.5737(2) 0.47883(19) 0.0365(7) Uani 1 1 d . . . . .
H32 H 0.688483 0.629547 0.500930 0.044 Uiso 1 1 calc R U . . .
C10 C 0.79860(9) 0.0911(2) 0.81958(19) 0.0398(7) Uani 1 1 d . . . . .
H10A H 0.782850 0.049746 0.835016 0.060 Uiso 1 1 calc R U . . .
H10B H 0.823474 0.091703 0.865359 0.060 Uiso 1 1 calc R U . . .
H10C H 0.799511 0.067806 0.767678 0.060 Uiso 1 1 calc R U . . .
C37 C 0.62549(9) 0.4827(3) 0.7326(2) 0.0456(8) Uani 1 1 d . . . . .
H37 H 0.629550 0.524889 0.777955 0.055 Uiso 1 1 calc R U . . .
C38 C 0.63793(9) 0.3907(3) 0.74985(19) 0.0426(8) Uani 1 1 d . . . . .
H38 H 0.650382 0.369925 0.806715 0.051 Uiso 1 1 calc R U . . .
C15 C 0.53275(8) 0.3305(3) 0.20819(19) 0.0410(7) Uani 1 1 d . . . . .
C27 C 0.69900(9) 0.1673(2) 0.41795(19) 0.0379(7) Uani 1 1 d . . . . .
H27 H 0.714935 0.183593 0.474480 0.045 Uiso 1 1 calc R U . . .
C14 C 0.50821(8) 0.3006(3) 0.1256(2) 0.0522(10) Uani 1 1 d . . . . .
C30 C 0.73097(9) 0.4921(2) 0.4224(2) 0.0400(7) Uani 1 1 d . . . . .
H30 H 0.750719 0.491950 0.406011 0.048 Uiso 1 1 calc R U . . .
C11 C 0.54714(9) 0.1767(3) 0.2520(2) 0.0457(8) Uani 1 1 d . . . . .
H11 H 0.560258 0.132766 0.295518 0.055 Uiso 1 1 calc R U . . .
C36 C 0.60729(9) 0.5143(2) 0.6504(2) 0.0406(7) Uani 1 1 d . . . . .
H36 H 0.598625 0.577406 0.639320 0.049 Uiso 1 1 calc R U . . .
C26 C 0.70797(10) 0.0930(2) 0.3785(2) 0.0470(8) Uani 1 1 d . . . . .
H26 H 0.729921 0.058091 0.408120 0.056 Uiso 1 1 calc R U . . .
C24 C 0.65346(10) 0.1217(2) 0.2517(2) 0.0462(8) Uani 1 1 d . . . . .
H24 H 0.638181 0.106951 0.194320 0.055 Uiso 1 1 calc R U . . .
C18 C 0.51875(9) 0.4957(3) 0.1666(2) 0.0526(10) Uani 1 1 d . . . . .
C25 C 0.68493(11) 0.0697(2) 0.2959(2) 0.0475(8) Uani 1 1 d . . . . .
H25 H 0.690782 0.017640 0.269556 0.057 Uiso 1 1 calc R U . . .
C21 C 0.56868(9) 0.5435(2) 0.3271(3) 0.0480(8) Uani 1 1 d . . . . .
H21 H 0.585696 0.561141 0.382417 0.058 Uiso 1 1 calc R U . . .
C12 C 0.52371(10) 0.1419(3) 0.1727(2) 0.0589(10) Uani 1 1 d . . . . .
H12 H 0.521225 0.075920 0.162452 0.071 Uiso 1 1 calc R U . . .
C19 C 0.52560(11) 0.5907(3) 0.1887(3) 0.0672(13) Uani 1 1 d . . . . .
H19 H 0.513010 0.638355 0.148583 0.081 Uiso 1 1 calc R U . . .
C17 C 0.49341(9) 0.4620(4) 0.0838(2) 0.0652(13) Uani 1 1 d . . . . .
H17 H 0.479731 0.506521 0.041458 0.078 Uiso 1 1 calc R U . . .
C13 C 0.50458(10) 0.2038(4) 0.1107(2) 0.0642(12) Uani 1 1 d . . . . .
H13 H 0.488493 0.181059 0.056383 0.077 Uiso 1 1 calc R U . . .
C20 C 0.55038(11) 0.6149(3) 0.2678(3) 0.0626(11) Uani 1 1 d . . . . .
H20 H 0.555315 0.679445 0.283026 0.075 Uiso 1 1 calc R U . . .
C16 C 0.48884(10) 0.3701(4) 0.0656(2) 0.0658(12) Uani 1 1 d . . . . .
H16 H 0.472026 0.350973 0.010601 0.079 Uiso 1 1 calc R U . . .
F4A F 0.5846(2) 0.7817(3) 0.4384(4) 0.1098(17) Uani 0.7 1 d D U P B 1
C46A C 0.6475(5) -0.1482(17) 0.4062(11) 0.092(4) Uani 0.44(3) 1 d D U P A 1
H46A H 0.651373 -0.099990 0.450153 0.110 Uiso 0.44(3) 1 calc R U P A 1
H46B H 0.636705 -0.205008 0.419815 0.110 Uiso 0.44(3) 1 calc R U P A 1
B B 0.58889(19) 0.7144(3) 0.4998(4) 0.0819(16) Uani 1 1 d D U . . .
Cl3A Cl 0.50047(19) -0.1295(5) 0.3801(5) 0.0713(17) Uani 0.25 1 d D U P D -1
Cl4A Cl 0.4839(3) -0.1264(10) 0.2005(7) 0.153(4) Uani 0.25 1 d D U P D -1
C47A C 0.5000(8) -0.0552(12) 0.2922(8) 0.075(4) Uani 0.25 1 d D U P D -1
H47A H 0.483550 -0.000246 0.283536 0.090 Uiso 0.25 1 calc R U P D -1
H47B H 0.525055 -0.031773 0.305258 0.090 Uiso 0.25 1 calc R U P D -1
Cl3B Cl 0.4875(2) -0.1510(5) 0.3456(6) 0.085(2) Uani 0.25 1 d D U P E -2
C47B C 0.4917(6) -0.0460(8) 0.2682(10) 0.046(3) Uani 0.25 1 d D U P E -2
H47C H 0.468576 -0.011646 0.235187 0.056 Uiso 0.25 1 calc R U P E -2
H47D H 0.512715 -0.002355 0.295876 0.056 Uiso 0.25 1 calc R U P E -2
Cl4B Cl 0.50060(16) -0.1420(5) 0.2145(4) 0.0796(17) Uani 0.25 1 d D U P E -2
C40B C 0.5946(3) 0.1724(5) 0.5341(7) 0.0358(17) Uani 0.482(14) 1 d DG U P C 2
C45B C 0.5752(3) 0.1636(5) 0.5836(6) 0.0389(16) Uani 0.482(14) 1 d DG U P C 2
H45B H 0.572258 0.216756 0.613250 0.047 Uiso 0.482(14) 1 calc R U P C 2
C44B C 0.5602(3) 0.0770(6) 0.5897(4) 0.0460(17) Uani 0.482(14) 1 d DG U P C 2
H44B H 0.547028 0.071038 0.623515 0.055 Uiso 0.482(14) 1 calc R U P C 2
C43B C 0.5646(3) -0.0008(5) 0.5463(5) 0.0479(17) Uani 0.482(14) 1 d DG U P C 2
H43B H 0.554349 -0.059928 0.550471 0.058 Uiso 0.482(14) 1 calc R U P C 2
C42B C 0.5839(3) 0.0080(5) 0.4968(6) 0.0442(17) Uani 0.482(14) 1 d DG U P C 2
H42B H 0.586899 -0.045176 0.467161 0.053 Uiso 0.482(14) 1 calc R U P C 2
C41B C 0.5989(3) 0.0946(6) 0.4907(7) 0.0397(14) Uani 0.482(14) 1 d DG U P C 2
H41B H 0.612129 0.100542 0.456894 0.048 Uiso 0.482(14) 1 calc R U P C 2
C46B C 0.6543(4) -0.1194(13) 0.4087(8) 0.093(4) Uani 0.56(3) 1 d D U P A 2
H46C H 0.648321 -0.160297 0.447140 0.112 Uiso 0.56(3) 1 calc R U P A 2
H46D H 0.666392 -0.061992 0.440672 0.112 Uiso 0.56(3) 1 calc R U P A 2
Cl1B Cl 0.6133(2) -0.0863(9) 0.3244(7) 0.109(2) Uani 0.56(3) 1 d D U P A 2
Cl2B Cl 0.6859(3) -0.1795(9) 0.3806(8) 0.102(2) Uani 0.56(3) 1 d D U P A 2
F3B F 0.6066(11) 0.786(2) 0.479(3) 0.090(4) Uani 0.081(6) 1 d D U P B 2
F2A F 0.5822(15) 0.760(4) 0.563(3) 0.095(5) Uani 0.081(6) 1 d D U P B 1
F1B F 0.5643(10) 0.646(3) 0.510(3) 0.080(6) Uani 0.081(6) 1 d D U P B 2
F4B F 0.5640(4) 0.7871(8) 0.4479(9) 0.108(3) Uani 0.3 1 d D U P B 2


_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
Cu P1 2.2548(7) . ?
Cu P2 2.2879(8) . ?
Cu N3 2.017(2) . ?
Cu N2 2.045(3) . ?
P1 N1 1.721(2) . ?
P1 C34 1.813(3) . ?
P1 C40A 1.823(4) . ?
P1 C40B 1.841(5) . ?
P2 N1 1.715(2) . ?
P2 C28 1.813(3) . ?
P2 C22 1.814(3) . ?
Cl2A C46A 1.751(13) . ?
Cl1A C46A 1.777(13) . ?
O2 C5 1.377(3) . ?
O2 C7 1.388(3) . ?
O1 C7 1.204(3) . ?
N1 C1 1.436(3) . ?
N3 C48 1.368(4) . ?
N3 C21 1.319(4) . ?
N2 C15 1.353(4) . ?
N2 C11 1.330(4) . ?
C1 C6 1.384(4) . ?
C1 C2 1.401(4) . ?
C28 C33 1.398(4) . ?
C28 C29 1.387(4) . ?
C5 C6 1.389(4) . ?
C5 C4 1.393(3) . ?
C6 H6 0.9500 . ?
F1A B 1.401(6) . ?
C4 C9 1.450(4) . ?
C4 C3 1.401(4) . ?
F3A B 1.370(7) . ?
C34 C35 1.392(4) . ?
C34 C39 1.398(4) . ?
C7 C8 1.447(4) . ?
C9 C8 1.342(4) . ?
C9 C10 1.507(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C2 H2 0.9500 . ?
C22 C23 1.394(4) . ?
C22 C27 1.392(4) . ?
C8 H8 0.9500 . ?
F2B B 1.398(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C48 C15 1.431(5) . ?
C48 C18 1.402(4) . ?
C40A C45A 1.3900 . ?
C40A C41A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C31 C30 1.378(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(4) . ?
C32 H32 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.384(5) . ?
C37 C36 1.380(5) . ?
C38 H38 0.9500 . ?
C15 C14 1.424(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(4) . ?
C14 C13 1.392(6) . ?
C14 C16 1.408(6) . ?
C30 H30 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.394(5) . ?
C36 H36 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C18 C19 1.395(6) . ?
C18 C17 1.452(6) . ?
C25 H25 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.411(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.353(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.335(7) . ?
C13 H13 0.9500 . ?
C20 H20 0.9500 . ?
C16 H16 0.9500 . ?
F4A B 1.390(7) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
B F3B 1.37(2) . ?
B F2A 1.40(2) . ?
B F1B 1.442(19) . ?
B F4B 1.453(12) . ?
Cl3A C47A 1.855(8) . ?
Cl4A C47A 1.768(8) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
Cl3B C47B 2.065(12) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B Cl4B 1.772(13) . ?
C40B C45B 1.3900 . ?
C40B C41B 1.3900 . ?
C45B H45B 0.9500 . ?
C45B C44B 1.3900 . ?
C44B H44B 0.9500 . ?
C44B C43B 1.3900 . ?
C43B H43B 0.9500 . ?
C43B C42B 1.3900 . ?
C42B H42B 0.9500 . ?
C42B C41B 1.3900 . ?
C41B H41B 0.9500 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B Cl1B 1.744(10) . ?
C46B Cl2B 1.761(12) . ?
F3B F4B 1.56(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu P2 74.69(3) . . ?
N3 Cu P1 136.76(8) . . ?
N3 Cu P2 121.75(7) . . ?
N3 Cu N2 83.09(11) . . ?
N2 Cu P1 126.63(8) . . ?
N2 Cu P2 118.80(7) . . ?
N1 P1 Cu 89.81(7) . . ?
N1 P1 C34 104.69(11) . . ?
N1 P1 C40A 102.8(3) . . ?
N1 P1 C40B 108.6(4) . . ?
C34 P1 Cu 126.32(9) . . ?
C34 P1 C40A 107.8(3) . . ?
C34 P1 C40B 103.7(3) . . ?
C40A P1 Cu 119.0(3) . . ?
C40B P1 Cu 120.3(4) . . ?
N1 P2 Cu 88.87(8) . . ?
N1 P2 C28 106.27(11) . . ?
N1 P2 C22 109.30(12) . . ?
C28 P2 Cu 122.21(9) . . ?
C28 P2 C22 105.90(12) . . ?
C22 P2 Cu 121.17(10) . . ?
C5 O2 C7 121.3(2) . . ?
P2 N1 P1 106.62(12) . . ?
C1 N1 P1 124.73(17) . . ?
C1 N1 P2 128.40(18) . . ?
C48 N3 Cu 110.6(2) . . ?
C21 N3 Cu 130.7(2) . . ?
C21 N3 C48 118.4(3) . . ?
C15 N2 Cu 110.5(2) . . ?
C11 N2 Cu 131.1(2) . . ?
C11 N2 C15 118.2(3) . . ?
C6 C1 N1 119.9(2) . . ?
C6 C1 C2 120.2(2) . . ?
C2 C1 N1 119.9(2) . . ?
C33 C28 P2 116.4(2) . . ?
C29 C28 P2 124.4(2) . . ?
C29 C28 C33 118.4(3) . . ?
O2 C5 C6 116.9(2) . . ?
O2 C5 C4 121.3(2) . . ?
C6 C5 C4 121.9(2) . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C4 C9 118.3(2) . . ?
C5 C4 C3 117.4(2) . . ?
C3 C4 C9 124.2(2) . . ?
C35 C34 P1 117.0(2) . . ?
C35 C34 C39 119.5(3) . . ?
C39 C34 P1 123.3(2) . . ?
O2 C7 C8 117.0(2) . . ?
O1 C7 O2 116.8(2) . . ?
O1 C7 C8 126.1(3) . . ?
C4 C9 C10 119.2(2) . . ?
C8 C9 C4 119.1(2) . . ?
C8 C9 C10 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.1(3) . . ?
C32 C33 H33 119.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C23 C22 P2 115.2(2) . . ?
C27 C22 P2 125.7(2) . . ?
C27 C22 C23 119.0(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
N3 C48 C15 117.9(3) . . ?
N3 C48 C18 122.7(4) . . ?
C18 C48 C15 119.4(3) . . ?
C45A C40A P1 124.0(5) . . ?
C45A C40A C41A 120.0 . . ?
C41A C40A P1 115.8(5) . . ?
C40A C45A H45A 120.0 . . ?
C40A C45A C44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
N2 C15 C48 117.5(3) . . ?
N2 C15 C14 122.0(3) . . ?
C14 C15 C48 120.5(3) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C13 C14 C15 117.1(3) . . ?
C13 C14 C16 124.6(4) . . ?
C16 C14 C15 118.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
N2 C11 H11 118.4 . . ?
N2 C11 C12 123.2(4) . . ?
C12 C11 H11 118.4 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C48 C18 C17 118.2(4) . . ?
C19 C18 C48 117.4(4) . . ?
C19 C18 C17 124.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
N3 C21 H21 119.0 . . ?
N3 C21 C20 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.6 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.1 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C14 C16 H16 119.1 . . ?
C17 C16 C14 121.9(4) . . ?
C17 C16 H16 119.1 . . ?
Cl2A C46A Cl1A 108.4(10) . . ?
Cl2A C46A H46A 110.0 . . ?
Cl2A C46A H46B 110.0 . . ?
Cl1A C46A H46A 110.0 . . ?
Cl1A C46A H46B 110.0 . . ?
H46A C46A H46B 108.4 . . ?
F3A B F1A 108.1(4) . . ?
F3A B F4A 104.6(6) . . ?
F3A B F2A 131(2) . . ?
F2B B F1B 90(2) . . ?
F2B B F4B 97.7(8) . . ?
F4A B F1A 112.0(6) . . ?
F4A B F2A 107(3) . . ?
F3B B F2B 93.5(19) . . ?
F3B B F1B 169(3) . . ?
F3B B F4B 66.8(19) . . ?
F2A B F1A 94(3) . . ?
F1B B F4B 103.0(16) . . ?
Cl3A C47A H47A 110.3 . . ?
Cl3A C47A H47B 110.3 . . ?
Cl4A C47A Cl3A 107.3(8) . . ?
Cl4A C47A H47A 110.3 . . ?
Cl4A C47A H47B 110.3 . . ?
H47A C47A H47B 108.5 . . ?
Cl3B C47B H47C 114.8 . . ?
Cl3B C47B H47D 114.8 . . ?
H47C C47B H47D 111.8 . . ?
Cl4B C47B Cl3B 83.3(6) . . ?
Cl4B C47B H47C 114.8 . . ?
Cl4B C47B H47D 114.8 . . ?
C45B C40B P1 121.8(5) . . ?
C45B C40B C41B 120.0 . . ?
C41B C40B P1 117.5(5) . . ?
C40B C45B H45B 120.0 . . ?
C40B C45B C44B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
H46C C46B H46D 107.5 . . ?
Cl1B C46B H46C 108.4 . . ?
Cl1B C46B H46D 108.4 . . ?
Cl1B C46B Cl2B 115.3(9) . . ?
Cl2B C46B H46C 108.4 . . ?
Cl2B C46B H46D 108.4 . . ?
B F3B F4B 59.1(13) . . ?
B F4B F3B 54.1(11) . . ?

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
Cu P1 N1 P2 0.57(10) . . . . ?
Cu P1 N1 C1 175.3(2) . . . . ?
Cu P1 C34 C35 5.1(3) . . . . ?
Cu P1 C34 C39 -169.63(19) . . . . ?
Cu P1 C40A C45A -130.6(4) . . . . ?
Cu P1 C40A C41A 44.0(4) . . . . ?
Cu P1 C40B C45B -119.3(5) . . . . ?
Cu P1 C40B C41B 51.1(5) . . . . ?
Cu P2 N1 P1 -0.56(10) . . . . ?
Cu P2 N1 C1 -175.0(2) . . . . ?
Cu P2 C28 C33 33.3(2) . . . . ?
Cu P2 C28 C29 -137.0(2) . . . . ?
Cu P2 C22 C23 30.9(2) . . . . ?
Cu P2 C22 C27 -147.6(2) . . . . ?
Cu N3 C48 C15 4.7(3) . . . . ?
Cu N3 C48 C18 -175.9(2) . . . . ?
Cu N3 C21 C20 173.4(2) . . . . ?
Cu N2 C15 C48 -4.7(3) . . . . ?
Cu N2 C15 C14 174.0(2) . . . . ?
Cu N2 C11 C12 -172.7(2) . . . . ?
P1 N1 C1 C6 -89.5(3) . . . . ?
P1 N1 C1 C2 88.7(3) . . . . ?
P1 C34 C35 C36 -175.3(2) . . . . ?
P1 C34 C39 C38 174.4(2) . . . . ?
P1 C40A C45A C44A 174.4(7) . . . . ?
P1 C40A C41A C42A -174.8(7) . . . . ?
P1 C40B C45B C44B 170.1(8) . . . . ?
P1 C40B C41B C42B -170.5(7) . . . . ?
P2 N1 C1 C6 84.0(3) . . . . ?
P2 N1 C1 C2 -97.8(3) . . . . ?
P2 C28 C33 C32 -171.5(2) . . . . ?
P2 C28 C29 C30 171.0(2) . . . . ?
P2 C22 C23 C24 -177.2(2) . . . . ?
P2 C22 C27 C26 176.4(2) . . . . ?
O2 C5 C6 C1 -178.0(2) . . . . ?
O2 C5 C4 C9 -7.9(4) . . . . ?
O2 C5 C4 C3 175.0(2) . . . . ?
O2 C7 C8 C9 -6.2(4) . . . . ?
O1 C7 C8 C9 175.1(3) . . . . ?
N1 P1 C34 C35 106.0(2) . . . . ?
N1 P1 C34 C39 -68.8(3) . . . . ?
N1 P1 C40A C45A 132.3(5) . . . . ?
N1 P1 C40A C41A -53.0(4) . . . . ?
N1 P1 C40B C45B 139.6(5) . . . . ?
N1 P1 C40B C41B -50.0(4) . . . . ?
N1 P2 C28 C33 -65.9(2) . . . . ?
N1 P2 C28 C29 123.8(2) . . . . ?
N1 P2 C22 C23 131.7(2) . . . . ?
N1 P2 C22 C27 -46.8(3) . . . . ?
N1 C1 C6 C5 -179.6(2) . . . . ?
N1 C1 C2 C3 178.4(2) . . . . ?
N3 C48 C15 N2 0.0(4) . . . . ?
N3 C48 C15 C14 -178.7(3) . . . . ?
N3 C48 C18 C19 1.5(5) . . . . ?
N3 C48 C18 C17 -179.9(3) . . . . ?
N3 C21 C20 C19 0.7(5) . . . . ?
N2 C15 C14 C13 0.4(5) . . . . ?
N2 C15 C14 C16 179.1(3) . . . . ?
N2 C11 C12 C13 -0.8(5) . . . . ?
C28 P2 N1 P1 122.78(13) . . . . ?
C28 P2 N1 C1 -51.7(2) . . . . ?
C28 P2 C22 C23 -114.2(2) . . . . ?
C28 P2 C22 C27 67.3(3) . . . . ?
C28 C33 C32 C31 0.3(4) . . . . ?
C28 C29 C30 C31 -1.1(5) . . . . ?
C5 O2 C7 O1 -177.4(2) . . . . ?
C5 O2 C7 C8 3.8(4) . . . . ?
C5 C4 C9 C8 5.4(4) . . . . ?
C5 C4 C9 C10 -172.8(3) . . . . ?
C5 C4 C3 C2 3.8(4) . . . . ?
C6 C1 C2 C3 -3.3(4) . . . . ?
C6 C5 C4 C9 172.2(2) . . . . ?
C6 C5 C4 C3 -5.0(4) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C4 C9 C8 C7 1.6(4) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
C34 P1 N1 P2 -127.13(13) . . . . ?
C34 P1 N1 C1 47.6(2) . . . . ?
C34 P1 C40A C45A 22.1(6) . . . . ?
C34 P1 C40A C41A -163.3(3) . . . . ?
C34 P1 C40B C45B 28.7(6) . . . . ?
C34 P1 C40B C41B -161.0(3) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C34 C39 C38 C37 0.3(5) . . . . ?
C7 O2 C5 C6 -176.9(2) . . . . ?
C7 O2 C5 C4 3.1(4) . . . . ?
C9 C4 C3 C2 -173.1(3) . . . . ?
C3 C4 C9 C8 -177.7(3) . . . . ?
C3 C4 C9 C10 4.1(4) . . . . ?
C35 C34 C39 C38 -0.2(4) . . . . ?
C33 C28 C29 C30 0.9(4) . . . . ?
C29 C28 C33 C32 -0.6(4) . . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
C22 P2 N1 P1 -123.35(13) . . . . ?
C22 P2 N1 C1 62.2(2) . . . . ?
C22 P2 C28 C33 177.9(2) . . . . ?
C22 P2 C28 C29 7.6(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C22 C27 C26 C25 0.5(5) . . . . ?
F2B B F3B F4B -96.9(11) . . . . ?
F2B B F4B F3B 91(2) . . . . ?
C23 C22 C27 C26 -2.1(5) . . . . ?
C23 C24 C25 C26 -2.4(5) . . . . ?
C48 N3 C21 C20 0.3(5) . . . . ?
C48 C15 C14 C13 179.1(3) . . . . ?
C48 C15 C14 C16 -2.2(4) . . . . ?
C48 C18 C19 C20 -0.5(5) . . . . ?
C48 C18 C17 C16 -0.5(5) . . . . ?
C40A P1 N1 P2 120.3(3) . . . . ?
C40A P1 N1 C1 -65.0(4) . . . . ?
C40A P1 C34 C35 -145.1(4) . . . . ?
C40A P1 C34 C39 40.2(4) . . . . ?
C40A C45A C44A C43A 0.0 . . . . ?
C45A C40A C41A C42A 0.0 . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C44A C43A C42A C41A 0.0 . . . . ?
C43A C42A C41A C40A 0.0 . . . . ?
C41A C40A C45A C44A 0.0 . . . . ?
C39 C34 C35 C36 -0.4(4) . . . . ?
C32 C31 C30 C29 0.8(5) . . . . ?
C10 C9 C8 C7 179.7(3) . . . . ?
C38 C37 C36 C35 -0.7(5) . . . . ?
C15 N2 C11 C12 1.3(5) . . . . ?
C15 C48 C18 C19 -179.0(3) . . . . ?
C15 C48 C18 C17 -0.5(4) . . . . ?
C15 C14 C13 C12 0.1(5) . . . . ?
C15 C14 C16 C17 1.2(5) . . . . ?
C27 C22 C23 C24 1.4(4) . . . . ?
C27 C26 C25 C24 1.7(5) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C11 N2 C15 C48 -179.8(3) . . . . ?
C11 N2 C15 C14 -1.1(4) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C18 C48 C15 N2 -179.4(3) . . . . ?
C18 C48 C15 C14 1.8(4) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C17 C16 C14 0.2(6) . . . . ?
C21 N3 C48 C15 179.2(3) . . . . ?
C21 N3 C48 C18 -1.4(4) . . . . ?
C19 C18 C17 C16 177.9(4) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
C13 C14 C16 C17 179.8(4) . . . . ?
C16 C14 C13 C12 -178.5(4) . . . . ?
C40B P1 N1 P2 122.6(4) . . . . ?
C40B P1 N1 C1 -62.7(4) . . . . ?
C40B P1 C34 C35 -140.3(4) . . . . ?
C40B P1 C34 C39 45.0(5) . . . . ?
C40B C45B C44B C43B 0.0 . . . . ?
C45B C40B C41B C42B 0.0 . . . . ?
C45B C44B C43B C42B 0.0 . . . . ?
C44B C43B C42B C41B 0.0 . . . . ?
C43B C42B C41B C40B 0.0 . . . . ?
C41B C40B C45B C44B 0.0 . . . . ?
F1B B F3B F4B 14(17) . . . . ?
F1B B F4B F3B -177(3) . . . . ?

_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_nv274
_database_code_depnum_ccdc_archive 'CCDC 2266995'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H67 Cu N3 O2 P2 S, B F4, 3(C H2 Cl2)'
_chemical_formula_sum            'C65 H73 B Cl6 Cu F4 N3 O2 P2 S'
_chemical_formula_weight         1385.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.757(2)
_cell_length_b                   15.000(4)
_cell_length_c                   16.552(5)
_cell_angle_alpha                77.69(2)
_cell_angle_beta                 65.656(19)
_cell_angle_gamma                87.432(18)
_cell_volume                     3257.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    67537
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.87
_cell_measurement_theta_min      1.96
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1436
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -3 0.1610
0 4 11 0.1150
7 -2 1 0.1900
-6 1 -3 0.2040
0 5 -1 0.0800
0 -5 1 0.0890
5 1 6 0.1960
-3 -1 -5 0.2280

_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.233
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_temperature      110
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_details      
;
 675 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13303
_reflns_number_total             18077
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         18077
_refine_ls_number_restraints     714
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1086P)²+6.0860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2256
_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. Restrained distances
 N1-C1A \\sim N1-C1B
 with sigma of 0.02
 O2A-C5A \\sim O2B-C5B
 with sigma of 0.02
 O2A-C7A \\sim O2B-C7B
 with sigma of 0.02
 O1A-C7A \\sim O1B-C7B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C1A-C6A \\sim C1B-C6B
 with sigma of 0.02
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C4A-C5A \\sim C4B-C5B
 with sigma of 0.02
 C4A-C3A \\sim C4B-C3B
 with sigma of 0.02
 C4A-C9A \\sim C4B-C9B
 with sigma of 0.02
 C8A-C7A \\sim C8B-C7B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.02
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.02
 N1-C2A \\sim N1-C2B
 with sigma of 0.04
 N1-C6A \\sim N1-C6B
 with sigma of 0.04
 O2A-O1A \\sim O2B-O1B
 with sigma of 0.04
 O2A-C6A \\sim O2B-C6B
 with sigma of 0.04
 O2A-C4A \\sim O2B-C4B
 with sigma of 0.04
 O2A-C8A \\sim O2B-C8B
 with sigma of 0.04
 O1A-C8A \\sim O1B-C8B
 with sigma of 0.04
 C1A-C5A \\sim C1B-C5B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C4A-C8A \\sim C4B-C8B
 with sigma of 0.04
 C4A-C10A \\sim C4B-C10B
 with sigma of 0.04
 C5A-C3A \\sim C5B-C3B
 with sigma of 0.04
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C5A-C9A \\sim C5B-C9B
 with sigma of 0.04
 C3A-C9A \\sim C3B-C9B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.04
 Cl1A-C63A \\sim Cl1B-C63B
 with sigma of 0.02
 Cl2A-C63A \\sim Cl2B-C63B
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl1B-Cl2B
 with sigma of 0.04
 Cl5A-C65A \\sim Cl5B-C65B
 with sigma of 0.02
 Cl6A-C65A \\sim Cl6B-C65B
 with sigma of 0.02
 Cl5A-Cl6A \\sim Cl5B-Cl6B
 with sigma of 0.04
 F4A-B \\sim F4B-B
 with sigma of 0.02
 F1A-B \\sim F1B-B
 with sigma of 0.02
 F2A-B \\sim F2B-B
 with sigma of 0.02
 F3A-B \\sim F3B-B
 with sigma of 0.02
 Cl3A-C64A \\sim Cl3B-C64B
 with sigma of 0.02
 Cl4A-C64A \\sim Cl4B-C64B
 with sigma of 0.02
 Cl3A-Cl4A \\sim Cl3B-Cl4B
 with sigma of 0.04
 C47-C48A \\sim C47-C48B
 with sigma of 0.02
 C47-C49A \\sim C47-C49B
 with sigma of 0.02
 C47-C50A \\sim C47-C50B
 with sigma of 0.02
3. Rigid bond restraints
 O2A, C8A, C5A, O1A, C9A, C1A, C3A, C2A, C7A, C6A, C10A, C4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1B, O1B, O2B, C2B, C9B, C3B, C7B, C4B, C8B, C5B, C10B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl4A, Cl3A, C64A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2B, C63B, Cl1B, Cl2A, Cl1A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl5B, C65B, Cl6B, Cl5A, C65A, Cl6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F2A, F4A, B, F2B, F1A, F1B, F4B, F3B, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl3B, C64B, Cl4B, Cl3A, C64A, Cl4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49A, C49B, C50A, C50B, C48B, C48A, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2A \\sim C8A \\sim C5A \\sim O1A \\sim C9A \\sim C1A \\sim C3A \\sim C2A \\sim
C7A \\sim C6A \\sim C10A \\sim C4A: within 0.1A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 0.1A
C1B \\sim O1B \\sim O2B \\sim C2B \\sim C9B \\sim C3B \\sim C7B \\sim C4B \\sim
C8B \\sim C5B \\sim C10B \\sim C6B: within 0.1A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 0.1A
Cl4A \\sim Cl3A \\sim C64A: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
Cl2A \\sim Cl1A \\sim C63A \\sim Cl2B \\sim C63B \\sim Cl1B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
C65A \\sim Cl5A \\sim Cl6A \\sim C65B \\sim Cl5B \\sim Cl6B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
B \\sim F4A \\sim F2B \\sim F2A \\sim F1A \\sim F1B \\sim F4B \\sim F3B \\sim
F3A: within 2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2.5A
Cl3A \\sim C64A \\sim Cl4A \\sim Cl3B \\sim C64B \\sim Cl4B: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
C47 \\sim C49A \\sim C49B \\sim C50A \\sim C50B \\sim C48B \\sim C48A: within
2.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C6B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C2B) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C1B)
\\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C5B) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(Cl4A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C1B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C64A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C63B)=Sof(H63C)=Sof(H63D)=Sof(Cl1B)=Sof(Cl2B)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C63A)=Sof(H63A)=Sof(H63B)=FVAR(1)
 Sof(Cl5B)=Sof(C65B)=Sof(H65C)=Sof(H65D)=Sof(Cl6B)=1-FVAR(2)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C65A)=Sof(H65A)=Sof(H65B)=FVAR(2)
 Sof(F4B)=Sof(F3B)=Sof(F1B)=Sof(F2B)=1-FVAR(3)
 Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(3)
 Sof(Cl3B)=Sof(C64B)=Sof(H64C)=Sof(H64D)=Sof(Cl4B)=1-FVAR(4)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C64A)=Sof(H64A)=Sof(H64B)=FVAR(4)
 Sof(C49B)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C48B)=Sof(H48D)=Sof(H48E)=
 Sof(H48F)=Sof(C50B)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(5)
 Sof(C48A)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49A)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50A)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(5)
 Fixed Sof: O2A(0.78) O1A(0.78) C1A(0.78) C2A(0.78) H2A(0.78) C3A(0.78)
 H3A(0.78) C4A(0.78) C5A(0.78) C6A(0.78) H6A(0.78) C8A(0.78) H8A(0.78)
 C7A(0.78) C9A(0.78) C10A(0.78) H10A(0.78) H10B(0.78) H10C(0.78) C1B(0.22)
 C6B(0.22) H6B(0.22) C5B(0.22) C4B(0.22) C3B(0.22) H3B(0.22) C2B(0.22)
 H2B(0.22) O2B(0.22) C7B(0.22) O1B(0.22) C8B(0.22) H8B(0.22) C9B(0.22)
 C10B(0.22) H10D(0.22) H10E(0.22) H10F(0.22)
7.a Secondary CH2 refined with riding coordinates:
 C64A(H64A,H64B), C65A(H65A,H65B), C63A(H63A,H63B), C63B(H63C,H63D), C65B(H65C,
 H65D), C64B(H64C,H64D)
7.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C45(H45), C26(H26), C2A(H2A), C3A(H3A), C6A(H6A), C16(H16),
 C15(H15), C32(H32), C25(H25), C33(H33), C62(H62), C35(H35), C42(H42), C36(H36),
  C52(H52), C23(H23), C53(H53), C59(H59), C22(H22), C54(H54), C43(H43),
 C13(H13), C55(H55), C61(H61), C12(H12), C60(H60), C8A(H8A), C6B(H6B), C3B(H3B),
  C2B(H2B), C8B(H8B)
7.c Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C6B,C5B,C4B,C3B,C2B)
7.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C39(H39A,H39B,H39C), C19(H19A,H19B,
 H19C), C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C48A(H48A,H48B,H48C),
 C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C10A(H10A,H10B,
 H10C), C49A(H49A,H49B,H49C), C50A(H50A,H50B,H50C), C10B(H10D,H10E,H10F),
 C49B(H49D,H49E,H49F), C48B(H48D,H48E,H48F), C50B(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.70439(3) 0.13362(3) 0.79770(3) 0.02642(11) Uani 1 1 d . . . . .
P1 P 0.67105(5) 0.27702(5) 0.76269(5) 0.02243(16) Uani 1 1 d . . . . .
P2 P 0.70646(6) 0.15338(6) 0.65912(5) 0.02453(16) Uani 1 1 d . . . . .
S S 0.67066(7) -0.13960(6) 0.96761(6) 0.03558(19) Uani 1 1 d . . . . .
Cl3A Cl 1.1209(5) 0.2672(5) 0.5939(5) 0.0647(14) Uani 0.72(2) 1 d D U P A 1
Cl5A Cl 0.7667(8) 0.5973(7) 0.6689(8) 0.076(2) Uani 0.46(2) 1 d D U P B 1
Cl6A Cl 0.5997(7) 0.6934(7) 0.7669(10) 0.103(3) Uani 0.46(2) 1 d D U P B 1
Cl4A Cl 1.2214(6) 0.1125(3) 0.5291(4) 0.0841(14) Uani 0.72(2) 1 d D U P A 1
Cl1A Cl 0.9520(3) 0.3736(2) 1.0146(3) 0.0716(9) Uani 0.677(9) 1 d D U P C 1
F4A F 0.1907(4) 0.2050(5) 0.9158(3) 0.0427(11) Uani 0.750(8) 1 d D U P D 1
Cl2A Cl 0.8908(4) 0.1808(2) 1.0604(3) 0.1046(16) Uani 0.677(9) 1 d D U P C 1
N1 N 0.67202(18) 0.26332(18) 0.66202(16) 0.0242(5) Uani 1 1 d D . . . .
N2 N 0.81675(19) 0.1007(2) 0.83594(18) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.6430(2) 0.01569(19) 0.88328(18) 0.0292(5) Uani 1 1 d . . . . .
F1A F 0.1972(6) 0.0894(5) 0.8420(6) 0.075(2) Uani 0.750(8) 1 d D U P D 1
O2A O 0.6271(2) 0.5655(2) 0.5345(2) 0.0313(6) Uani 0.78 1 d D U P E 1
F2A F 0.3231(2) 0.2004(4) 0.7899(4) 0.0591(13) Uani 0.750(8) 1 d D U P D 1
C31 C 0.7781(2) 0.3507(2) 0.7377(2) 0.0248(6) Uani 1 1 d . . . . .
C46 C 0.4726(2) 0.3008(2) 0.8336(2) 0.0254(6) Uani 1 1 d . . . . .
H46 H 0.468536 0.246790 0.813777 0.031 Uiso 1 1 calc R U . . .
O1A O 0.6066(3) 0.7071(2) 0.4843(3) 0.0449(8) Uani 0.78 1 d D U P E 1
C45 C 0.3878(2) 0.3391(2) 0.8823(2) 0.0265(6) Uani 1 1 d . . . . .
H45 H 0.324828 0.312379 0.895314 0.032 Uiso 1 1 calc R U . . .
C41 C 0.5648(2) 0.3402(2) 0.8128(2) 0.0247(6) Uani 1 1 d . . . . .
C26 C 0.5158(2) 0.1146(2) 0.6686(2) 0.0286(6) Uani 1 1 d . . . . .
H26 H 0.501116 0.176424 0.671865 0.034 Uiso 1 1 calc R U . . .
C1A C 0.6557(4) 0.3243(2) 0.5935(3) 0.0236(11) Uani 0.78 1 d DG U P E 1
C2A C 0.6489(4) 0.29389(18) 0.5224(3) 0.0264(10) Uani 0.78 1 d DG U P E 1
H2A H 0.653763 0.230824 0.520971 0.032 Uiso 0.78 1 calc R U P E 1
C3A C 0.6352(3) 0.3558(2) 0.4533(2) 0.0289(9) Uani 0.78 1 d DG U P E 1
H3A H 0.630568 0.334983 0.404693 0.035 Uiso 0.78 1 calc R U P E 1
C4A C 0.6281(2) 0.4480(2) 0.45532(18) 0.0273(8) Uani 0.78 1 d DG U P E 1
C5A C 0.6348(3) 0.47845(18) 0.5264(2) 0.0257(8) Uani 0.78 1 d DG U P E 1
C6A C 0.6486(3) 0.4166(2) 0.5955(2) 0.0233(10) Uani 0.78 1 d DG U P E 1
H6A H 0.653200 0.437360 0.644089 0.028 Uiso 0.78 1 calc R U P E 1
C24 C 0.4592(2) -0.0357(2) 0.6721(2) 0.0302(6) Uani 1 1 d . . . . .
C14 C 0.9807(2) 0.1483(2) 0.3981(2) 0.0292(6) Uani 1 1 d . . . . .
C56 C 0.5615(3) -0.1287(2) 0.9511(2) 0.0339(7) Uani 1 1 d . . . . .
C16 C 0.9016(2) 0.1916(2) 0.5405(2) 0.0282(6) Uani 1 1 d . . . . .
H16 H 0.906191 0.217921 0.586148 0.034 Uiso 1 1 calc R U . . .
C58 C 0.8012(2) 0.0185(2) 0.8920(2) 0.0290(6) Uani 1 1 d . . . . .
C51 C 0.5605(3) -0.0398(2) 0.9057(2) 0.0325(7) Uani 1 1 d . . . . .
C15 C 0.9854(2) 0.1878(2) 0.4638(2) 0.0305(6) Uani 1 1 d . . . . .
H15 H 1.047202 0.212673 0.456040 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8473(2) 0.3844(2) 0.6516(2) 0.0279(6) Uani 1 1 d . . . . .
H32 H 0.837003 0.374665 0.601092 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8103(2) 0.1576(2) 0.5523(2) 0.0268(6) Uani 1 1 d . . . . .
C34 C 0.9516(2) 0.4501(2) 0.7077(2) 0.0285(6) Uani 1 1 d . . . . .
C25 C 0.4425(2) 0.0544(2) 0.6764(2) 0.0306(6) Uani 1 1 d . . . . .
H25 H 0.378432 0.076192 0.684882 0.037 Uiso 1 1 calc R U . . .
C33 C 0.9321(2) 0.4327(2) 0.6375(2) 0.0306(7) Uani 1 1 d . . . . .
H33 H 0.979019 0.454964 0.576891 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6089(2) 0.0860(2) 0.6564(2) 0.0285(6) Uani 1 1 d . . . . .
C44 C 0.3927(2) 0.4167(2) 0.9131(2) 0.0296(6) Uani 1 1 d . . . . .
C57 C 0.7048(3) -0.0281(2) 0.9121(2) 0.0294(6) Uani 1 1 d . . . . .
F3A F 0.1778(4) 0.2359(3) 0.7848(3) 0.0641(13) Uani 0.750(8) 1 d D U P D 1
C62 C 0.9024(3) 0.1459(3) 0.8114(2) 0.0345(7) Uani 1 1 d . . . . .
H62 H 0.914024 0.204307 0.771857 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8828(2) 0.4127(2) 0.7943(2) 0.0300(6) Uani 1 1 d . . . . .
H35 H 0.893690 0.421127 0.844956 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5709(2) 0.4185(2) 0.8415(2) 0.0324(7) Uani 1 1 d . . . . .
H42 H 0.634015 0.446226 0.826418 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0711(2) 0.1343(2) 0.3165(2) 0.0326(7) Uani 1 1 d . . . . .
C36 C 0.7983(2) 0.3632(2) 0.8093(2) 0.0294(6) Uani 1 1 d . . . . .
H36 H 0.753356 0.337410 0.869728 0.035 Uiso 1 1 calc R U . . .
C52 C 0.4783(3) -0.0120(3) 0.8859(2) 0.0356(7) Uani 1 1 d . . . . .
H52 H 0.475312 0.048543 0.855241 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5525(3) -0.0647(3) 0.6619(3) 0.0363(7) Uani 1 1 d . . . . .
H23 H 0.566948 -0.126619 0.659097 0.044 Uiso 1 1 calc R U . . .
C53 C 0.4022(3) -0.0767(3) 0.9133(2) 0.0376(8) Uani 1 1 d . . . . .
H53 H 0.344992 -0.059582 0.902083 0.045 Uiso 1 1 calc R U . . .
C37 C 1.0421(2) 0.5071(3) 0.6936(3) 0.0338(7) Uani 1 1 d . . . . .
C27 C 0.3814(3) -0.1031(3) 0.6762(2) 0.0346(7) Uani 1 1 d . . . . .
C59 C 0.8675(3) -0.0195(3) 0.9254(2) 0.0364(7) Uani 1 1 d . . . . .
H59 H 0.853120 -0.077208 0.966426 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6256(3) -0.0056(3) 0.6556(3) 0.0350(7) Uani 1 1 d . . . . .
H22 H 0.688476 -0.028230 0.650619 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4059(3) -0.1660(3) 0.9567(2) 0.0451(10) Uani 1 1 d . . . . .
H54 H 0.352018 -0.208318 0.973193 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4861(2) 0.4560(3) 0.8914(2) 0.0350(7) Uani 1 1 d . . . . .
H43 H 0.490445 0.509552 0.911775 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8886(3) 0.1134(3) 0.4109(3) 0.0390(8) Uani 1 1 d . . . . .
H13 H 0.884195 0.085679 0.365978 0.047 Uiso 1 1 calc R U . . .
C55 C 0.4855(3) -0.1943(3) 0.9761(3) 0.0439(9) Uani 1 1 d . . . . .
H55 H 0.488724 -0.255469 1.005095 0.053 Uiso 1 1 calc R U . . .
C61 C 0.9757(3) 0.1133(3) 0.8399(3) 0.0378(8) Uani 1 1 d . . . . .
H61 H 1.036253 0.147739 0.820424 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0550(3) 0.1682(3) 0.2301(2) 0.0419(9) Uani 1 1 d . . . . .
H20A H 1.043600 0.233725 0.222750 0.063 Uiso 1 1 calc R U . . .
H20B H 0.997007 0.135137 0.234117 0.063 Uiso 1 1 calc R U . . .
H20C H 1.114160 0.157563 0.177750 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8047(2) 0.1183(3) 0.4866(2) 0.0388(8) Uani 1 1 d . . . . .
H12 H 0.742535 0.094609 0.493911 0.047 Uiso 1 1 calc R U . . .
C18 C 1.1639(3) 0.1848(3) 0.3068(3) 0.0454(9) Uani 1 1 d . . . . .
H18A H 1.220994 0.174379 0.252825 0.068 Uiso 1 1 calc R U . . .
H18B H 1.177145 0.162086 0.360750 0.068 Uiso 1 1 calc R U . . .
H18C H 1.152963 0.250393 0.300615 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3003(3) 0.4561(3) 0.9728(3) 0.0411(8) Uani 1 1 d D U . . .
C39 C 1.1042(3) 0.4498(3) 0.7362(3) 0.0473(10) Uani 1 1 d . . . . .
H39A H 1.125671 0.396563 0.708585 0.071 Uiso 1 1 calc R U . . .
H39B H 1.064374 0.429269 0.801546 0.071 Uiso 1 1 calc R U . . .
H39C H 1.162737 0.486366 0.726095 0.071 Uiso 1 1 calc R U . . .
C19 C 1.0868(3) 0.0327(3) 0.3303(3) 0.0434(9) Uani 1 1 d . . . . .
H19A H 1.031106 0.000589 0.329184 0.065 Uiso 1 1 calc R U . . .
H19B H 1.090470 0.010811 0.388957 0.065 Uiso 1 1 calc R U . . .
H19C H 1.149102 0.021087 0.281524 0.065 Uiso 1 1 calc R U . . .
C60 C 0.9576(3) 0.0295(3) 0.8971(3) 0.0424(9) Uani 1 1 d . . . . .
H60 H 1.006420 0.004349 0.917763 0.051 Uiso 1 1 calc R U . . .
C38 C 1.1052(3) 0.5443(3) 0.5940(3) 0.0491(10) Uani 1 1 d . . . . .
H38A H 1.162555 0.580335 0.587329 0.074 Uiso 1 1 calc R U . . .
H38B H 1.065301 0.583140 0.567016 0.074 Uiso 1 1 calc R U . . .
H38C H 1.128594 0.493455 0.562980 0.074 Uiso 1 1 calc R U . . .
C30 C 0.2795(3) -0.0655(3) 0.7048(3) 0.0479(10) Uani 1 1 d . . . . .
H30A H 0.232080 -0.110783 0.707164 0.072 Uiso 1 1 calc R U . . .
H30B H 0.281086 -0.009564 0.660846 0.072 Uiso 1 1 calc R U . . .
H30C H 0.258778 -0.051591 0.764916 0.072 Uiso 1 1 calc R U . . .
C48A C 0.3165(7) 0.5591(4) 0.9540(8) 0.048(2) Uani 0.772(11) 1 d D U P F 1
H48A H 0.370720 0.573594 0.969394 0.073 Uiso 0.772(11) 1 calc R U P F 1
H48B H 0.255283 0.585422 0.990813 0.073 Uiso 0.772(11) 1 calc R U P F 1
H48C H 0.333937 0.584774 0.889490 0.073 Uiso 0.772(11) 1 calc R U P F 1
C29 C 0.3752(3) -0.1925(3) 0.7417(3) 0.0490(10) Uani 1 1 d . . . . .
H29A H 0.360164 -0.180622 0.801786 0.073 Uiso 1 1 calc R U . . .
H29B H 0.438924 -0.221830 0.719991 0.073 Uiso 1 1 calc R U . . .
H29C H 0.322311 -0.232773 0.745724 0.073 Uiso 1 1 calc R U . . .
C8A C 0.6127(4) 0.6045(4) 0.3926(4) 0.0370(10) Uani 0.78 1 d D U P E 1
H8A H 0.607486 0.650129 0.345325 0.044 Uiso 0.78 1 calc R U P E 1
C7A C 0.6152(3) 0.6323(3) 0.4696(4) 0.0354(9) Uani 0.78 1 d D U P E 1
C9A C 0.6173(4) 0.5178(4) 0.3845(4) 0.0339(10) Uani 0.78 1 d D U P E 1
C40 C 1.0079(3) 0.5885(3) 0.7368(3) 0.0499(11) Uani 1 1 d . . . . .
H40A H 0.971275 0.567445 0.802554 0.075 Uiso 1 1 calc R U . . .
H40B H 0.964286 0.623563 0.711699 0.075 Uiso 1 1 calc R U . . .
H40C H 1.065888 0.627288 0.724158 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4121(3) -0.1209(3) 0.5815(3) 0.0509(11) Uani 1 1 d . . . . .
H28A H 0.363698 -0.164471 0.582752 0.076 Uiso 1 1 calc R U . . .
H28B H 0.478149 -0.146347 0.561513 0.076 Uiso 1 1 calc R U . . .
H28C H 0.414068 -0.063461 0.539341 0.076 Uiso 1 1 calc R U . . .
C64A C 1.1918(15) 0.1741(12) 0.6117(7) 0.054(2) Uani 0.72(2) 1 d D U P A 1
H64A H 1.253703 0.196620 0.611830 0.065 Uiso 0.72(2) 1 calc R U P A 1
H64B H 1.153608 0.134045 0.671690 0.065 Uiso 0.72(2) 1 calc R U P A 1
C10A C 0.6107(4) 0.4907(5) 0.3060(4) 0.0446(12) Uani 0.78 1 d D U P E 1
H10A H 0.597564 0.544265 0.267407 0.067 Uiso 0.78 1 calc R U P E 1
H10B H 0.556422 0.444275 0.327909 0.067 Uiso 0.78 1 calc R U P E 1
H10C H 0.673649 0.465613 0.270825 0.067 Uiso 0.78 1 calc R U P E 1
B B 0.2239(3) 0.1767(4) 0.8360(3) 0.0483(10) Uani 1 1 d D U . . .
C49A C 0.2896(4) 0.4183(4) 1.0725(3) 0.0480(15) Uani 0.772(11) 1 d D U P F 1
H49A H 0.288411 0.351380 1.084816 0.072 Uiso 0.772(11) 1 calc R U P F 1
H49B H 0.227545 0.438285 1.115181 0.072 Uiso 0.772(11) 1 calc R U P F 1
H49C H 0.346196 0.441584 1.079745 0.072 Uiso 0.772(11) 1 calc R U P F 1
C50A C 0.2078(4) 0.4235(5) 0.9687(5) 0.0516(16) Uani 0.772(11) 1 d D U P F 1
H50A H 0.212845 0.442504 0.906555 0.077 Uiso 0.772(11) 1 calc R U P F 1
H50B H 0.149676 0.450041 1.009786 0.077 Uiso 0.772(11) 1 calc R U P F 1
H50C H 0.200619 0.356725 0.987234 0.077 Uiso 0.772(11) 1 calc R U P F 1
C65A C 0.6768(13) 0.6778(9) 0.6589(13) 0.061(2) Uani 0.46(2) 1 d D U P B 1
H65A H 0.710710 0.736631 0.619519 0.074 Uiso 0.46(2) 1 calc R U P B 1
H65B H 0.636927 0.654565 0.631465 0.074 Uiso 0.46(2) 1 calc R U P B 1
C63A C 0.9766(8) 0.2691(7) 0.9868(10) 0.104(4) Uani 0.677(9) 1 d D U P C 1
H63A H 1.043189 0.252487 0.984463 0.125 Uiso 0.677(9) 1 calc R U P C 1
H63B H 0.979588 0.274205 0.925085 0.125 Uiso 0.677(9) 1 calc R U P C 1
C1B C 0.6595(13) 0.3415(8) 0.5987(9) 0.023(4) Uani 0.22 1 d DG U P E 2
C6B C 0.6390(12) 0.3219(6) 0.5293(9) 0.021(3) Uani 0.22 1 d DG U P E 2
H6B H 0.633484 0.260208 0.525530 0.025 Uiso 0.22 1 calc R U P E 2
C5B C 0.6267(10) 0.3925(8) 0.4656(7) 0.027(3) Uani 0.22 1 d DG U P E 2
C4B C 0.6348(9) 0.4827(7) 0.4712(7) 0.028(3) Uani 0.22 1 d DG U P E 2
C3B C 0.6553(10) 0.5023(7) 0.5405(8) 0.040(4) Uani 0.22 1 d DG U P E 2
H3B H 0.660876 0.564013 0.544339 0.048 Uiso 0.22 1 calc R U P E 2
C2B C 0.6676(12) 0.4317(9) 0.6043(8) 0.028(4) Uani 0.22 1 d DG U P E 2
H2B H 0.681635 0.445163 0.651630 0.034 Uiso 0.22 1 calc R U P E 2
O2B O 0.5974(11) 0.3713(8) 0.4063(8) 0.046(3) Uani 0.22 1 d D U P E 2
C7B C 0.5809(15) 0.4360(12) 0.3412(13) 0.050(4) Uani 0.22 1 d D U P E 2
O1B O 0.5508(14) 0.4082(11) 0.2950(11) 0.062(4) Uani 0.22 1 d D U P E 2
C8B C 0.5981(15) 0.5289(11) 0.3412(13) 0.045(4) Uani 0.22 1 d D U P E 2
H8B H 0.593043 0.574941 0.294170 0.054 Uiso 0.22 1 calc R U P E 2
C9B C 0.6206(14) 0.5548(11) 0.4022(11) 0.032(3) Uani 0.22 1 d D U P E 2
C10B C 0.6323(15) 0.6519(12) 0.4026(14) 0.043(4) Uani 0.22 1 d D U P E 2
H10D H 0.593903 0.662044 0.463998 0.065 Uiso 0.22 1 calc R U P E 2
H10E H 0.607955 0.690028 0.360522 0.065 Uiso 0.22 1 calc R U P E 2
H10F H 0.702821 0.667965 0.383609 0.065 Uiso 0.22 1 calc R U P E 2
C63B C 0.9605(16) 0.2495(15) 1.031(2) 0.102(4) Uani 0.323(9) 1 d D U P C 2
H63C H 0.974032 0.204394 1.077354 0.123 Uiso 0.323(9) 1 calc R U P C 2
H63D H 1.018358 0.253356 0.971814 0.123 Uiso 0.323(9) 1 calc R U P C 2
Cl1B Cl 0.9443(8) 0.3546(9) 1.0595(12) 0.130(3) Uani 0.323(9) 1 d D U P C 2
Cl2B Cl 0.8514(5) 0.2134(6) 1.0237(6) 0.087(3) Uani 0.323(9) 1 d D U P C 2
Cl5B Cl 0.7484(6) 0.5993(6) 0.6675(5) 0.0534(11) Uani 0.54(2) 1 d D U P B 2
C65B C 0.6380(12) 0.6546(11) 0.6895(12) 0.068(3) Uani 0.54(2) 1 d D U P B 2
H65C H 0.647093 0.704819 0.636685 0.081 Uiso 0.54(2) 1 calc R U P B 2
H65D H 0.585907 0.610956 0.695813 0.081 Uiso 0.54(2) 1 calc R U P B 2
Cl6B Cl 0.5973(4) 0.6987(4) 0.7844(5) 0.0576(13) Uani 0.54(2) 1 d D U P B 2
F4B F 0.1654(12) 0.1996(18) 0.9114(13) 0.057(4) Uani 0.250(8) 1 d D U P D 2
F3B F 0.2208(12) 0.1940(13) 0.7580(8) 0.078(3) Uani 0.250(8) 1 d D U P D 2
F1B F 0.1789(14) 0.0902(11) 0.8618(14) 0.048(3) Uani 0.250(8) 1 d D U P D 2
F2B F 0.3173(7) 0.1511(12) 0.8374(11) 0.059(3) Uani 0.250(8) 1 d D U P D 2
Cl3B Cl 1.1103(10) 0.2553(10) 0.6046(7) 0.0402(19) Uani 0.28(2) 1 d D U P A 2
C64B C 1.188(5) 0.166(4) 0.6148(19) 0.066(5) Uani 0.28(2) 1 d D U P A 2
H64C H 1.233700 0.184159 0.639134 0.079 Uiso 0.28(2) 1 calc R U P A 2
H64D H 1.147303 0.111382 0.657347 0.079 Uiso 0.28(2) 1 calc R U P A 2
Cl4B Cl 1.2540(16) 0.1424(17) 0.5111(8) 0.109(4) Uani 0.28(2) 1 d D U P A 2
C49B C 0.2414(18) 0.3891(15) 1.0583(15) 0.068(5) Uani 0.228(11) 1 d D U P F 2
H49D H 0.214954 0.338775 1.043868 0.102 Uiso 0.228(11) 1 calc R U P F 2
H49E H 0.186126 0.419561 1.098192 0.102 Uiso 0.228(11) 1 calc R U P F 2
H49F H 0.284381 0.365021 1.089138 0.102 Uiso 0.228(11) 1 calc R U P F 2
C48B C 0.298(3) 0.5579(13) 0.970(3) 0.049(5) Uani 0.228(11) 1 d D U P F 2
H48D H 0.339209 0.574008 0.998641 0.073 Uiso 0.228(11) 1 calc R U P F 2
H48E H 0.228864 0.573839 1.002962 0.073 Uiso 0.228(11) 1 calc R U P F 2
H48F H 0.322923 0.591692 0.906828 0.073 Uiso 0.228(11) 1 calc R U P F 2
C50B C 0.2300(14) 0.4665(18) 0.9184(16) 0.055(4) Uani 0.228(11) 1 d D U P F 2
H50D H 0.259700 0.513497 0.862527 0.083 Uiso 0.228(11) 1 calc R U P F 2
H50E H 0.164004 0.484288 0.956550 0.083 Uiso 0.228(11) 1 calc R U P F 2
H50F H 0.223770 0.408100 0.903223 0.083 Uiso 0.228(11) 1 calc R U P F 2


_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
Cu P1 2.1940(10) . ?
Cu P2 2.2368(11) . ?
Cu N2 2.013(3) . ?
Cu N3 1.993(3) . ?
P1 P2 2.6799(13) . ?
P1 N1 1.716(3) . ?
P1 C31 1.820(3) . ?
P1 C41 1.781(3) . ?
P2 N1 1.708(3) . ?
P2 C11 1.791(3) . ?
P2 C21 1.817(3) . ?
S C56 1.737(4) . ?
S C57 1.714(3) . ?
Cl3A C64A 1.754(8) . ?
Cl5A C65A 1.789(11) . ?
Cl6A C65A 1.738(13) . ?
Cl4A C64A 1.710(10) . ?
Cl1A C63A 1.709(10) . ?
F4A B 1.360(7) . ?
Cl2A C63A 1.742(10) . ?
N1 C1A 1.395(3) . ?
N1 C1B 1.458(8) . ?
N2 C58 1.340(4) . ?
N2 C62 1.326(4) . ?
N3 C51 1.378(4) . ?
N3 C57 1.289(4) . ?
F1A B 1.357(8) . ?
O2A C5A 1.335(4) . ?
O2A C7A 1.368(5) . ?
F2A B 1.364(5) . ?
C31 C32 1.367(4) . ?
C31 C36 1.385(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.358(4) . ?
C46 C41 1.385(4) . ?
O1A C7A 1.189(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(5) . ?
C41 C42 1.377(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(5) . ?
C26 C21 1.366(4) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C9A 1.453(5) . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C24 C25 1.374(5) . ?
C24 C23 1.377(5) . ?
C24 C27 1.535(5) . ?
C14 C15 1.370(5) . ?
C14 C17 1.503(4) . ?
C14 C13 1.395(5) . ?
C56 C51 1.387(5) . ?
C56 C55 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.369(4) . ?
C16 C11 1.384(4) . ?
C58 C57 1.491(5) . ?
C58 C59 1.360(5) . ?
C51 C52 1.406(5) . ?
C15 H15 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C11 C12 1.374(5) . ?
C34 C33 1.383(5) . ?
C34 C35 1.382(4) . ?
C34 C37 1.526(5) . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C21 C22 1.387(5) . ?
C44 C43 1.396(5) . ?
C44 C47 1.501(4) . ?
F3A B 1.438(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.358(4) . ?
C17 C20 1.523(5) . ?
C17 C18 1.528(5) . ?
C17 C19 1.513(5) . ?
C36 H36 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(6) . ?
C37 C39 1.509(6) . ?
C37 C38 1.512(6) . ?
C37 C40 1.509(5) . ?
C27 C30 1.502(5) . ?
C27 C29 1.513(6) . ?
C27 C28 1.521(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.398(6) . ?
C22 H22 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.368(6) . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.364(5) . ?
C55 H55 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.364(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C47 C48A 1.520(8) . ?
C47 C49A 1.569(7) . ?
C47 C50A 1.502(7) . ?
C47 C49B 1.492(16) . ?
C47 C48B 1.518(17) . ?
C47 C50B 1.614(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C60 H60 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.436(8) . ?
C8A C9A 1.332(8) . ?
C9A C10A 1.481(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
B F4B 1.299(14) . ?
B F3B 1.283(13) . ?
B F1B 1.384(15) . ?
B F2B 1.422(11) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C1B C6B 1.3900 . ?
C1B C2B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B C4B 1.3900 . ?
C5B O2B 1.321(11) . ?
C4B C3B 1.3900 . ?
C4B C9B 1.473(13) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
O2B C7B 1.383(16) . ?
C7B O1B 1.179(15) . ?
C7B C8B 1.427(17) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.318(16) . ?
C9B C10B 1.475(16) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B Cl1B 1.721(17) . ?
C63B Cl2B 1.780(18) . ?
Cl5B C65B 1.731(10) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B Cl6B 1.702(11) . ?
Cl3B C64B 1.746(16) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C64B Cl4B 1.696(18) . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu P2 74.42(4) . . ?
N2 Cu P1 120.58(9) . . ?
N2 Cu P2 128.53(8) . . ?
N3 Cu P1 141.68(9) . . ?
N3 Cu P2 116.46(9) . . ?
N3 Cu N2 82.85(12) . . ?
Cu P1 P2 53.52(3) . . ?
N1 P1 Cu 91.80(10) . . ?
N1 P1 P2 38.40(9) . . ?
N1 P1 C31 108.52(14) . . ?
N1 P1 C41 106.62(14) . . ?
C31 P1 Cu 109.72(10) . . ?
C31 P1 P2 115.07(10) . . ?
C41 P1 Cu 132.24(11) . . ?
C41 P1 P2 132.63(11) . . ?
C41 P1 C31 105.46(14) . . ?
Cu P2 P1 52.06(3) . . ?
N1 P2 Cu 90.55(9) . . ?
N1 P2 P1 38.61(9) . . ?
N1 P2 C11 106.50(15) . . ?
N1 P2 C21 110.09(14) . . ?
C11 P2 Cu 129.11(11) . . ?
C11 P2 P1 125.71(12) . . ?
C11 P2 C21 105.40(15) . . ?
C21 P2 Cu 113.05(11) . . ?
C21 P2 P1 123.54(10) . . ?
C57 S C56 89.64(17) . . ?
P2 N1 P1 102.99(14) . . ?
C1A N1 P1 131.5(2) . . ?
C1A N1 P2 125.4(2) . . ?
C1B N1 P1 120.1(6) . . ?
C1B N1 P2 136.2(6) . . ?
C58 N2 Cu 112.7(2) . . ?
C62 N2 Cu 129.9(2) . . ?
C62 N2 C58 117.3(3) . . ?
C51 N3 Cu 136.4(2) . . ?
C57 N3 Cu 111.5(2) . . ?
C57 N3 C51 110.5(3) . . ?
C5A O2A C7A 120.9(4) . . ?
C32 C31 P1 123.3(2) . . ?
C32 C31 C36 117.7(3) . . ?
C36 C31 P1 118.5(2) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C41 120.3(3) . . ?
C41 C46 H46 119.8 . . ?
C46 C45 H45 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C41 P1 117.0(2) . . ?
C42 C41 P1 122.4(2) . . ?
C42 C41 C46 120.0(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C21 C26 C25 120.7(3) . . ?
C2A C1A N1 120.6(3) . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A N1 119.4(3) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C9A 123.7(3) . . ?
C5A C4A C9A 116.3(3) . . ?
O2A C5A C4A 123.9(3) . . ?
O2A C5A C6A 116.1(3) . . ?
C6A C5A C4A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C25 C24 C23 116.7(3) . . ?
C25 C24 C27 123.7(3) . . ?
C23 C24 C27 119.6(3) . . ?
C15 C14 C17 123.2(3) . . ?
C15 C14 C13 118.4(3) . . ?
C13 C14 C17 118.2(3) . . ?
C51 C56 S 108.1(3) . . ?
C51 C56 C55 123.0(4) . . ?
C55 C56 S 128.9(3) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C11 120.7(3) . . ?
C11 C16 H16 119.6 . . ?
N2 C58 C57 113.0(3) . . ?
N2 C58 C59 123.6(3) . . ?
C59 C58 C57 123.4(3) . . ?
N3 C51 C56 115.7(3) . . ?
N3 C51 C52 124.6(3) . . ?
C56 C51 C52 119.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C16 C11 P2 118.5(2) . . ?
C12 C11 P2 121.8(2) . . ?
C12 C11 C16 119.2(3) . . ?
C33 C34 C37 123.8(3) . . ?
C35 C34 C33 115.8(3) . . ?
C35 C34 C37 120.4(3) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 C26 122.4(3) . . ?
C24 C25 H25 118.8 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 H33 118.5 . . ?
C26 C21 P2 125.1(3) . . ?
C26 C21 C22 117.5(3) . . ?
C22 C21 P2 116.7(2) . . ?
C45 C44 C43 118.8(3) . . ?
C45 C44 C47 121.2(3) . . ?
C43 C44 C47 119.9(3) . . ?
N3 C57 S 116.1(3) . . ?
N3 C57 C58 119.3(3) . . ?
C58 C57 S 124.6(2) . . ?
N2 C62 H62 118.0 . . ?
N2 C62 C61 124.0(4) . . ?
C61 C62 H62 118.0 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C14 C17 C20 110.6(3) . . ?
C14 C17 C18 111.9(3) . . ?
C14 C17 C19 106.7(3) . . ?
C20 C17 C18 108.2(3) . . ?
C19 C17 C20 110.4(3) . . ?
C19 C17 C18 109.1(3) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 119.4 . . ?
C51 C52 H52 121.6 . . ?
C53 C52 C51 116.8(4) . . ?
C53 C52 H52 121.6 . . ?
C24 C23 H23 119.3 . . ?
C24 C23 C22 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C52 C53 H53 118.7 . . ?
C52 C53 C54 122.5(4) . . ?
C54 C53 H53 118.7 . . ?
C39 C37 C34 109.8(3) . . ?
C39 C37 C38 109.7(3) . . ?
C39 C37 C40 109.6(4) . . ?
C38 C37 C34 111.6(3) . . ?
C40 C37 C34 109.5(3) . . ?
C40 C37 C38 106.7(4) . . ?
C30 C27 C24 112.1(3) . . ?
C30 C27 C29 108.2(3) . . ?
C30 C27 C28 107.8(3) . . ?
C29 C27 C24 111.1(3) . . ?
C29 C27 C28 109.3(4) . . ?
C28 C27 C24 108.2(3) . . ?
C58 C59 H59 121.2 . . ?
C58 C59 C60 117.5(4) . . ?
C60 C59 H59 121.2 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C56 C55 H55 121.7 . . ?
C54 C55 C56 116.5(4) . . ?
C54 C55 H55 121.7 . . ?
C62 C61 H61 121.4 . . ?
C60 C61 C62 117.2(4) . . ?
C60 C61 H61 121.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C44 C47 C48A 109.2(4) . . ?
C44 C47 C49A 105.8(3) . . ?
C44 C47 C50A 112.7(4) . . ?
C44 C47 C48B 120.1(12) . . ?
C44 C47 C50B 103.9(7) . . ?
C48A C47 C49A 106.6(6) . . ?
C50A C47 C48A 115.4(6) . . ?
C50A C47 C49A 106.5(4) . . ?
C49B C47 C44 112.3(9) . . ?
C49B C47 C48B 120.8(17) . . ?
C49B C47 C50B 102.7(16) . . ?
C48B C47 C50B 90(2) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(3) . . ?
C61 C60 H60 119.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C47 C48A H48A 109.5 . . ?
C47 C48A H48B 109.5 . . ?
C47 C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7A C8A H8A 118.5 . . ?
C9A C8A H8A 118.5 . . ?
C9A C8A C7A 123.0(4) . . ?
O2A C7A C8A 117.0(4) . . ?
O1A C7A O2A 115.6(5) . . ?
O1A C7A C8A 127.4(5) . . ?
C4A C9A C10A 119.4(4) . . ?
C8A C9A C4A 118.7(4) . . ?
C8A C9A C10A 121.9(5) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl3A C64A H64A 109.4 . . ?
Cl3A C64A H64B 109.4 . . ?
Cl4A C64A Cl3A 111.3(6) . . ?
Cl4A C64A H64A 109.4 . . ?
Cl4A C64A H64B 109.4 . . ?
H64A C64A H64B 108.0 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
F4A B F2A 108.0(4) . . ?
F4A B F3A 103.8(5) . . ?
F1A B F4A 115.9(6) . . ?
F1A B F2A 115.8(5) . . ?
F1A B F3A 107.6(6) . . ?
F2A B F3A 104.5(5) . . ?
F4B B F1B 93.4(15) . . ?
F4B B F2B 110.9(11) . . ?
F3B B F4B 130.6(13) . . ?
F3B B F1B 94.4(12) . . ?
F3B B F2B 116.1(9) . . ?
F1B B F2B 98.2(11) . . ?
C47 C49A H49A 109.5 . . ?
C47 C49A H49B 109.5 . . ?
C47 C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C47 C50A H50A 109.5 . . ?
C47 C50A H50B 109.5 . . ?
C47 C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
Cl5A C65A H65A 110.1 . . ?
Cl5A C65A H65B 110.1 . . ?
Cl6A C65A Cl5A 108.2(9) . . ?
Cl6A C65A H65A 110.1 . . ?
Cl6A C65A H65B 110.1 . . ?
H65A C65A H65B 108.4 . . ?
Cl1A C63A Cl2A 115.2(6) . . ?
Cl1A C63A H63A 108.5 . . ?
Cl1A C63A H63B 108.5 . . ?
Cl2A C63A H63A 108.5 . . ?
Cl2A C63A H63B 108.5 . . ?
H63A C63A H63B 107.5 . . ?
C6B C1B N1 116.3(8) . . ?
C6B C1B C2B 120.0 . . ?
C2B C1B N1 123.7(8) . . ?
C1B C6B H6B 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
O2B C5B C6B 118.3(9) . . ?
O2B C5B C4B 121.3(9) . . ?
C5B C4B C9B 117.8(9) . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C9B 122.2(9) . . ?
C4B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C5B O2B C7B 123.2(11) . . ?
O2B C7B C8B 115.6(13) . . ?
O1B C7B O2B 116.4(15) . . ?
O1B C7B C8B 127.9(16) . . ?
C7B C8B H8B 117.9 . . ?
C9B C8B C7B 124.2(16) . . ?
C9B C8B H8B 117.9 . . ?
C4B C9B C10B 120.1(12) . . ?
C8B C9B C4B 117.5(14) . . ?
C8B C9B C10B 122.4(14) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
H63C C63B H63D 108.2 . . ?
Cl1B C63B H63C 109.7 . . ?
Cl1B C63B H63D 109.7 . . ?
Cl1B C63B Cl2B 109.7(11) . . ?
Cl2B C63B H63C 109.7 . . ?
Cl2B C63B H63D 109.7 . . ?
Cl5B C65B H65C 108.7 . . ?
Cl5B C65B H65D 108.7 . . ?
H65C C65B H65D 107.6 . . ?
Cl6B C65B Cl5B 114.3(7) . . ?
Cl6B C65B H65C 108.7 . . ?
Cl6B C65B H65D 108.7 . . ?
Cl3B C64B H64C 109.9 . . ?
Cl3B C64B H64D 109.9 . . ?
H64C C64B H64D 108.3 . . ?
Cl4B C64B Cl3B 109.0(15) . . ?
Cl4B C64B H64C 109.9 . . ?
Cl4B C64B H64D 109.9 . . ?
C47 C49B H49D 109.5 . . ?
C47 C49B H49E 109.5 . . ?
C47 C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C47 C48B H48D 109.5 . . ?
C47 C48B H48E 109.5 . . ?
C47 C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47 C50B H50D 109.5 . . ?
C47 C50B H50E 109.5 . . ?
C47 C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu P1 N1 P2 -4.23(12) . . . . ?
Cu P1 N1 C1A 179.3(4) . . . . ?
Cu P1 N1 C1B -176.1(8) . . . . ?
Cu P1 C31 C32 96.7(3) . . . . ?
Cu P1 C31 C36 -74.2(3) . . . . ?
Cu P1 C41 C46 -47.2(3) . . . . ?
Cu P1 C41 C42 124.0(3) . . . . ?
Cu P2 N1 P1 4.15(11) . . . . ?
Cu P2 N1 C1A -179.1(3) . . . . ?
Cu P2 N1 C1B 174.0(10) . . . . ?
Cu P2 C11 C16 -31.0(3) . . . . ?
Cu P2 C11 C12 141.1(3) . . . . ?
Cu P2 C21 C26 90.5(3) . . . . ?
Cu P2 C21 C22 -79.3(3) . . . . ?
Cu N2 C58 C57 0.1(3) . . . . ?
Cu N2 C58 C59 178.5(3) . . . . ?
Cu N2 C62 C61 -176.8(3) . . . . ?
Cu N3 C51 C56 162.3(3) . . . . ?
Cu N3 C51 C52 -17.9(5) . . . . ?
Cu N3 C57 S -167.46(16) . . . . ?
Cu N3 C57 C58 9.8(4) . . . . ?
P1 P2 N1 C1A 176.8(4) . . . . ?
P1 P2 N1 C1B 169.8(10) . . . . ?
P1 P2 C11 C16 35.9(3) . . . . ?
P1 P2 C11 C12 -152.0(3) . . . . ?
P1 P2 C21 C26 31.8(4) . . . . ?
P1 P2 C21 C22 -138.0(2) . . . . ?
P1 N1 C1A C2A -172.3(2) . . . . ?
P1 N1 C1A C6A 9.3(5) . . . . ?
P1 N1 C1B C6B -166.1(5) . . . . ?
P1 N1 C1B C2B 14.3(13) . . . . ?
P1 C31 C32 C33 -173.7(2) . . . . ?
P1 C31 C36 C35 175.0(3) . . . . ?
P1 C41 C42 C43 -170.0(3) . . . . ?
P2 P1 N1 C1A -176.5(4) . . . . ?
P2 P1 N1 C1B -171.9(9) . . . . ?
P2 P1 C31 C32 38.7(3) . . . . ?
P2 P1 C31 C36 -132.3(2) . . . . ?
P2 P1 C41 C46 27.9(3) . . . . ?
P2 P1 C41 C42 -160.8(2) . . . . ?
P2 N1 C1A C2A 11.9(5) . . . . ?
P2 N1 C1A C6A -166.5(2) . . . . ?
P2 N1 C1B C6B 25.3(14) . . . . ?
P2 N1 C1B C2B -154.2(6) . . . . ?
P2 C11 C12 C13 -172.1(3) . . . . ?
P2 C21 C22 C23 174.0(3) . . . . ?
S C56 C51 N3 1.5(4) . . . . ?
S C56 C51 C52 -178.2(3) . . . . ?
S C56 C55 C54 178.2(3) . . . . ?
N1 P1 C31 C32 -2.3(3) . . . . ?
N1 P1 C31 C36 -173.2(2) . . . . ?
N1 P1 C41 C46 61.1(3) . . . . ?
N1 P1 C41 C42 -127.6(3) . . . . ?
N1 P2 C11 C16 73.7(3) . . . . ?
N1 P2 C11 C12 -114.2(3) . . . . ?
N1 P2 C21 C26 -9.1(3) . . . . ?
N1 P2 C21 C22 -178.9(3) . . . . ?
N1 C1A C2A C3A -178.4(5) . . . . ?
N1 C1A C6A C5A 178.4(5) . . . . ?
N1 C1B C6B C5B -179.6(14) . . . . ?
N1 C1B C2B C3B 179.5(15) . . . . ?
N2 C58 C57 S 170.2(2) . . . . ?
N2 C58 C57 N3 -6.8(4) . . . . ?
N2 C58 C59 C60 -1.8(5) . . . . ?
N2 C62 C61 C60 -0.3(6) . . . . ?
N3 C51 C52 C53 179.9(3) . . . . ?
O2A C5A C6A C1A 178.9(3) . . . . ?
C31 P1 N1 P2 107.27(15) . . . . ?
C31 P1 N1 C1A -69.2(4) . . . . ?
C31 P1 N1 C1B -64.6(8) . . . . ?
C31 P1 C41 C46 176.4(2) . . . . ?
C31 P1 C41 C42 -12.3(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C46 C45 C44 C43 1.5(5) . . . . ?
C46 C45 C44 C47 -175.3(3) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
C45 C46 C41 P1 171.5(2) . . . . ?
C45 C46 C41 C42 0.0(5) . . . . ?
C45 C44 C43 C42 -0.4(6) . . . . ?
C45 C44 C47 C48A -148.6(6) . . . . ?
C45 C44 C47 C49A 97.0(5) . . . . ?
C45 C44 C47 C50A -19.0(6) . . . . ?
C45 C44 C47 C49B 58.0(16) . . . . ?
C45 C44 C47 C48B -151(2) . . . . ?
C45 C44 C47 C50B -52.3(11) . . . . ?
C41 P1 N1 P2 -139.57(14) . . . . ?
C41 P1 N1 C1A 43.9(4) . . . . ?
C41 P1 N1 C1B 48.5(8) . . . . ?
C41 P1 C31 C32 -116.2(3) . . . . ?
C41 P1 C31 C36 72.9(3) . . . . ?
C41 C46 C45 C44 -1.3(5) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C26 C21 C22 C23 3.5(5) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C9A 177.7(4) . . . . ?
C3A C4A C5A O2A -178.8(4) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C9A C8A -179.0(4) . . . . ?
C3A C4A C9A C10A 1.6(6) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C5A O2A C7A O1A 178.2(4) . . . . ?
C5A O2A C7A C8A -0.8(6) . . . . ?
C5A C4A C9A C8A -1.2(6) . . . . ?
C5A C4A C9A C10A 179.4(4) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C24 C23 C22 C21 -2.1(6) . . . . ?
C14 C13 C12 C11 -0.5(7) . . . . ?
C56 S C57 N3 0.3(3) . . . . ?
C56 S C57 C58 -176.8(3) . . . . ?
C56 C51 C52 C53 -0.4(5) . . . . ?
C16 C11 C12 C13 -0.1(6) . . . . ?
C58 N2 C62 C61 0.2(5) . . . . ?
C58 C59 C60 C61 1.6(6) . . . . ?
C51 N3 C57 S 0.5(4) . . . . ?
C51 N3 C57 C58 177.8(3) . . . . ?
C51 C56 C55 C54 -2.5(6) . . . . ?
C51 C52 C53 C54 -1.3(5) . . . . ?
C15 C14 C17 C20 -131.5(4) . . . . ?
C15 C14 C17 C18 -10.8(5) . . . . ?
C15 C14 C17 C19 108.4(4) . . . . ?
C15 C14 C13 C12 0.2(6) . . . . ?
C15 C16 C11 P2 173.4(3) . . . . ?
C15 C16 C11 C12 1.0(5) . . . . ?
C32 C31 C36 C35 3.6(5) . . . . ?
C11 P2 N1 P1 -127.21(15) . . . . ?
C11 P2 N1 C1A 49.6(4) . . . . ?
C11 P2 N1 C1B 42.6(10) . . . . ?
C11 P2 C21 C26 -123.6(3) . . . . ?
C11 P2 C21 C22 66.7(3) . . . . ?
C11 C16 C15 C14 -1.4(5) . . . . ?
C34 C35 C36 C31 -1.3(5) . . . . ?
C25 C26 C21 P2 -172.1(3) . . . . ?
C25 C26 C21 C22 -2.4(5) . . . . ?
C25 C24 C23 C22 -0.4(5) . . . . ?
C25 C24 C27 C30 -12.1(5) . . . . ?
C25 C24 C27 C29 -133.4(4) . . . . ?
C25 C24 C27 C28 106.6(4) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
C33 C34 C37 C39 -119.9(4) . . . . ?
C33 C34 C37 C38 1.9(5) . . . . ?
C33 C34 C37 C40 119.8(4) . . . . ?
C21 P2 N1 P1 119.01(15) . . . . ?
C21 P2 N1 C1A -64.2(4) . . . . ?
C21 P2 N1 C1B -71.1(10) . . . . ?
C21 P2 C11 C16 -169.4(3) . . . . ?
C21 P2 C11 C12 2.7(4) . . . . ?
C21 C26 C25 C24 -0.1(5) . . . . ?
C57 S C56 C51 -1.0(3) . . . . ?
C57 S C56 C55 178.4(4) . . . . ?
C57 N3 C51 C56 -1.3(4) . . . . ?
C57 N3 C51 C52 178.4(3) . . . . ?
C57 C58 C59 C60 176.4(3) . . . . ?
C62 N2 C58 C57 -177.5(3) . . . . ?
C62 N2 C58 C59 0.9(5) . . . . ?
C62 C61 C60 C59 -0.6(6) . . . . ?
C35 C34 C33 C32 2.7(5) . . . . ?
C35 C34 C37 C39 60.4(4) . . . . ?
C35 C34 C37 C38 -177.7(3) . . . . ?
C35 C34 C37 C40 -59.9(4) . . . . ?
C17 C14 C15 C16 -174.3(3) . . . . ?
C17 C14 C13 C12 175.5(4) . . . . ?
C36 C31 C32 C33 -2.7(5) . . . . ?
C52 C53 C54 C55 1.1(6) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C23 C24 C27 C30 169.3(4) . . . . ?
C23 C24 C27 C29 48.0(5) . . . . ?
C23 C24 C27 C28 -72.0(4) . . . . ?
C53 C54 C55 C56 0.7(6) . . . . ?
C37 C34 C33 C32 -177.0(3) . . . . ?
C37 C34 C35 C36 177.9(3) . . . . ?
C27 C24 C25 C26 -177.2(3) . . . . ?
C27 C24 C23 C22 178.3(3) . . . . ?
C59 C58 C57 S -8.2(5) . . . . ?
C59 C58 C57 N3 174.8(3) . . . . ?
C43 C44 C47 C48A 34.6(7) . . . . ?
C43 C44 C47 C49A -79.8(5) . . . . ?
C43 C44 C47 C50A 164.3(5) . . . . ?
C43 C44 C47 C49B -118.7(16) . . . . ?
C43 C44 C47 C48B 32(2) . . . . ?
C43 C44 C47 C50B 131.0(11) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C13 C14 C17 C20 53.4(5) . . . . ?
C13 C14 C17 C18 174.0(4) . . . . ?
C13 C14 C17 C19 -66.7(4) . . . . ?
C55 C56 C51 N3 -177.9(3) . . . . ?
C55 C56 C51 C52 2.3(5) . . . . ?
C47 C44 C43 C42 176.4(4) . . . . ?
C7A O2A C5A C4A -2.3(5) . . . . ?
C7A O2A C5A C6A 178.8(3) . . . . ?
C7A C8A C9A C4A -1.7(8) . . . . ?
C7A C8A C9A C10A 177.6(5) . . . . ?
C9A C4A C5A O2A 3.3(4) . . . . ?
C9A C4A C5A C6A -177.9(4) . . . . ?
C9A C8A C7A O2A 2.8(7) . . . . ?
C9A C8A C7A O1A -176.1(5) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C1B C6B C5B O2B -173.2(13) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C6B C5B C4B C9B -179.7(13) . . . . ?
C6B C5B O2B C7B 178.7(14) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C9B C8B 2(2) . . . . ?
C5B C4B C9B C10B -177.6(14) . . . . ?
C5B O2B C7B O1B -176.8(18) . . . . ?
C5B O2B C7B C8B 0(3) . . . . ?
C4B C5B O2B C7B 6(2) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C4B C9B C8B -177.7(15) . . . . ?
C3B C4B C9B C10B 3(2) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
O2B C5B C4B C3B 173.0(14) . . . . ?
O2B C5B C4B C9B -6.7(16) . . . . ?
O2B C7B C8B C9B -5(3) . . . . ?
C7B C8B C9B C4B 4(3) . . . . ?
C7B C8B C9B C10B -176.5(19) . . . . ?
O1B C7B C8B C9B 171(2) . . . . ?
C9B C4B C3B C2B 179.7(14) . . . . ?

_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_nv246a
_database_code_depnum_ccdc_archive 'CCDC 2266996'
loop_
_audit_author_name
_audit_author_address
'Vanitha R. Naina'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-01-23
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_vrf_PLAT910_nv246a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Some reflections had to be omitted in refinement for technical reasons.
;

#===================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H37 Cu N3 O2 P2 S, B F4, C H2 Cl2'
_chemical_formula_sum            'C51 H39 B Cl2 Cu F4 N3 O2 P2 S'
_chemical_formula_weight         1041.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.8322(5)
_cell_length_b                   14.3406(3)
_cell_length_c                   17.8408(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.179(2)
_cell_angle_gamma                90
_cell_volume                     4550.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52859
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.7797
_exptl_absorpt_correction_T_min  0.2534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -4 0.1170
-3 0 4 0.2080
5 1 3 0.2100
-7 -1 -5 0.2370
-1 -2 0 0.2020
-1 10 -4 0.2800
7 -1 5 0.2010
5 5 2 0.2560
-5 4 -5 0.2800
5 -6 5 0.2270
-3 3 4 0.2020
-2 -2 3 0.1800

_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.447
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         2.992
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
 362 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8002
_reflns_number_total             11721
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     633
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.047
_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)+(0.0680P)²+0.3286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1199
_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. Restrained distances
 F3A-B1 \\sim F3B-B1
 with sigma of 0.02
 F2A-B1 \\sim F2B-B1
 with sigma of 0.02
 F4A-B1 \\sim F4B-B1
 with sigma of 0.02
 F1A-B1 \\sim F1B-B1
 with sigma of 0.02
 N3A-C47A \\sim N3B-C36B
 with sigma of 0.04
 C35A-C37A \\sim C46B-C48B
 with sigma of 0.04
 Cu-N2A \\sim Cu-N2B
 with sigma of 0.02
 Cu-N3A \\sim Cu-N3B
 with sigma of 0.02
 SA-C40A \\sim SB-C45B
 with sigma of 0.02
 SA-C41A \\sim SB-C44B
 with sigma of 0.02
 N2A-C35A \\sim N2B-C46B
 with sigma of 0.02
 N2A-C41A \\sim N2B-C44B
 with sigma of 0.02
 C41A-C43A \\sim C44B-C42B
 with sigma of 0.04
 C40A-C35A \\sim C45B-C46B
 with sigma of 0.02
 C40A-C39A \\sim C45B-C50B
 with sigma of 0.02
 C44A-C50A \\sim C41B-C39B
 with sigma of 0.04
 C45A-C49A \\sim C40B-C38B
 with sigma of 0.04
 C35A-C36A \\sim C46B-C47B
 with sigma of 0.02
 C46A-C42A \\sim C35B-C43B
 with sigma of 0.04
 C41A-C42A \\sim C44B-C43B
 with sigma of 0.02
 C35A-C41A \\sim C46B-C44B
 with sigma of 0.04
 C39A-C38A \\sim C50B-C49B
 with sigma of 0.02
 C38A-C37A \\sim C49B-C48B
 with sigma of 0.02
 C44A-C46A \\sim C41B-C35B
 with sigma of 0.04
 C36A-C37A \\sim C47B-C48B
 with sigma of 0.02
 C45A-N3A \\sim C40B-N3B
 with sigma of 0.04
 C46A-C48A \\sim C35B-C37B
 with sigma of 0.04
 C44A-C45A \\sim C41B-C40B
 with sigma of 0.02
 C44A-C43A \\sim C41B-C42B
 with sigma of 0.02
 C45A-C46A \\sim C40B-C35B
 with sigma of 0.02
 C45A-C50A \\sim C40B-C39B
 with sigma of 0.02
 C46A-N3A \\sim C35B-N3B
 with sigma of 0.02
 C46A-C47A \\sim C35B-C36B
 with sigma of 0.02
 C35A-C39A \\sim C46B-C50B
 with sigma of 0.04
 N3A-C42A \\sim N3B-C43B
 with sigma of 0.02
 C42A-C43A \\sim C43B-C42B
 with sigma of 0.02
 C41A-N3A \\sim C44B-N3B
 with sigma of 0.04
 C39A-C37A \\sim C50B-C48B
 with sigma of 0.04
 C38A-C36A \\sim C49B-C47B
 with sigma of 0.04
 C50A-C49A \\sim C39B-C38B
 with sigma of 0.02
 C49A-C48A \\sim C38B-C37B
 with sigma of 0.02
 C48A-C47A \\sim C37B-C36B
 with sigma of 0.02
 C44A-C42A \\sim C41B-C43B
 with sigma of 0.04
 C45A-C43A \\sim C40B-C42B
 with sigma of 0.04
 Cu-C35A \\sim Cu-C46B
 with sigma of 0.04
 C45A-C47A \\sim C40B-C36B
 with sigma of 0.04
 Cu-C41A \\sim Cu-C44B
 with sigma of 0.04
 Cu-C46A \\sim Cu-C35B
 with sigma of 0.04
 Cu-C42A \\sim Cu-C43B
 with sigma of 0.04
 SA-N2A \\sim SB-N2B
 with sigma of 0.04
 C46A-C50A \\sim C35B-C39B
 with sigma of 0.04
 SA-C35A \\sim SB-C46B
 with sigma of 0.04
 SA-C39A \\sim SB-C50B
 with sigma of 0.04
 SA-C42A \\sim SB-C43B
 with sigma of 0.04
 N3A-C43A \\sim N3B-C42B
 with sigma of 0.04
 N2A-C40A \\sim N2B-C45B
 with sigma of 0.04
 N2A-C36A \\sim N2B-C47B
 with sigma of 0.04
 N2A-C42A \\sim N2B-C43B
 with sigma of 0.04
 C50A-C48A \\sim C39B-C37B
 with sigma of 0.04
 C40A-C41A \\sim C45B-C44B
 with sigma of 0.04
 C49A-C47A \\sim C38B-C36B
 with sigma of 0.04
 C40A-C38A \\sim C45B-C49B
 with sigma of 0.04
 C40A-C36A \\sim C45B-C47B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
SA \\sim C50A \\sim C46A \\sim C44A \\sim N2A \\sim C42A \\sim C40A \\sim C48A
\\sim C35A \\sim C45A \\sim C41A \\sim N3A \\sim C39A \\sim C43A \\sim C38A
\\sim C49A \\sim C36A \\sim C47A \\sim C37A: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2.5A
N2B \\sim C38B \\sim C49B \\sim F3B \\sim SB \\sim C45B \\sim C41B \\sim C47B
\\sim C40B \\sim C39B \\sim C35B \\sim C44B \\sim N3B \\sim C46B \\sim C43B
\\sim C50B \\sim C42B \\sim C48B \\sim C36B \\sim C37B: within 2.5A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
4. Others
 Sof(F2B)=Sof(F4B)=Sof(F3B)=Sof(F1B)=1-FVAR(1)
 Sof(F4A)=Sof(F2A)=Sof(F1A)=Sof(F3A)=FVAR(1)
 Sof(C41B)=Sof(H41B)=Sof(C40B)=Sof(C35B)=Sof(N3B)=Sof(C43B)=Sof(C42B)=
 Sof(H42B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=
 Sof(C39B)=Sof(H39B)=Sof(SB)=Sof(C44B)=Sof(N2B)=Sof(C47B)=Sof(H47B)=Sof(C46B)=
 Sof(C45B)=Sof(C50B)=Sof(H50B)=Sof(C49B)=Sof(H49B)=Sof(C48B)=Sof(H48B)=1-FVAR(2)
 Sof(SA)=Sof(N2A)=Sof(C40A)=Sof(C35A)=Sof(C41A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=
 Sof(H38A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(C46A)=Sof(N3A)=Sof(C42A)=Sof(C43A)=Sof(H43A)=Sof(C50A)=Sof(H50A)=
 Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(H47A)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C30(H30), C28(H28), C12(H12), C24(H24), C5(H5), C18(H18),
 C34(H34), C22(H22), C16(H16), C33(H33), C32(H32), C31(H31), C27(H27), C15(H15),
  C14(H14), C13(H13), C8(H8), C21(H21), C26(H26), C19(H19), C39A(H39A),
 C20(H20), C25(H25), C38A(H38A), C36A(H36A), C37A(H37A), C44A(H44A), C43A(H43A),
  C50A(H50A), C49A(H49A), C48A(H48A), C47A(H47A), C41B(H41B), C42B(H42B),
 C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B), C47B(H47B), C50B(H50B),
 C49B(H49B), C48B(H48B)
5.c Fitted hexagon refined as free rotating group:
 C44A(C45A,C46A,N3A,C42A,C43A), C41B(C40B,C35B,N3B,C43B,C42B), C47B(C46B,C45B,
 C50B,C49B,C48B)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.17093(2) 0.58404(2) 0.52159(2) 0.02124(9) Uani 1 1 d D . . . .
P1 P 0.22122(3) 0.55443(4) 0.64212(3) 0.01847(13) Uani 1 1 d . . . . .
P2 P 0.29866(3) 0.56945(4) 0.51421(3) 0.01790(12) Uani 1 1 d . . . . .
Cl1 Cl 0.60577(4) 0.56558(6) 1.11828(5) 0.0558(2) Uani 1 1 d . . . . .
Cl2 Cl 0.68256(5) 0.64215(6) 0.99369(4) 0.0581(2) Uani 1 1 d . . . . .
SA S -0.00785(8) 0.47120(10) 0.35489(8) 0.0303(4) Uani 0.664(3) 1 d D U P A 1
O2 O 0.51767(8) 0.65277(10) 0.76863(9) 0.0215(3) Uani 1 1 d . . . . .
F4A F 0.0810(7) 0.9479(6) 0.6771(7) 0.0391(16) Uani 0.742(6) 1 d D . P B 1
O1 O 0.61407(9) 0.71236(11) 0.83650(10) 0.0288(4) Uani 1 1 d . . . . .
N1 N 0.30861(9) 0.54312(12) 0.60841(10) 0.0179(4) Uani 1 1 d . . . . .
N2A N 0.0985(5) 0.4958(4) 0.4602(4) 0.0273(13) Uani 0.664(3) 1 d D U P A 1
F2A F 0.20579(11) 0.9819(2) 0.67980(14) 0.0435(8) Uani 0.742(6) 1 d D . P B 1
C1 C 0.37779(11) 0.52495(14) 0.65249(12) 0.0180(4) Uani 1 1 d . . . . .
C23 C 0.33278(12) 0.47423(15) 0.45917(12) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.40613(12) 0.43406(14) 0.65852(12) 0.0204(5) Uani 1 1 d . . . . .
H6 H 0.379845 0.385125 0.634617 0.025 Uiso 1 1 calc R U . . .
C17 C 0.20503(12) 0.44751(15) 0.69328(12) 0.0214(5) Uani 1 1 d . . . . .
C11 C 0.22994(11) 0.63905(15) 0.71801(12) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.48294(11) 0.57814(14) 0.73197(12) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.41594(11) 0.59710(14) 0.69026(12) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.396877 0.657473 0.687680 0.023 Uiso 1 1 calc R U . . .
C30 C 0.41541(12) 0.66411(15) 0.44572(13) 0.0226(5) Uani 1 1 d . . . . .
H30 H 0.419756 0.611494 0.415878 0.027 Uiso 1 1 calc R U . . .
C28 C 0.40348(13) 0.43174(15) 0.47036(13) 0.0235(5) Uani 1 1 d . . . . .
H28 H 0.437464 0.452140 0.508898 0.028 Uiso 1 1 calc R U . . .
C12 C 0.19234(12) 0.72325(15) 0.70955(13) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.164472 0.736111 0.664640 0.028 Uiso 1 1 calc R U . . .
C4 C 0.51378(11) 0.48878(14) 0.73645(12) 0.0186(4) Uani 1 1 d . . . . .
F1A F 0.1356(3) 1.0571(3) 0.7619(3) 0.0730(15) Uani 0.742(6) 1 d D . P B 1
C29 C 0.36478(12) 0.66431(15) 0.50199(12) 0.0195(4) Uani 1 1 d . . . . .
C24 C 0.28300(13) 0.44395(17) 0.40023(13) 0.0274(5) Uani 1 1 d . . . . .
H24 H 0.236128 0.472062 0.391955 0.033 Uiso 1 1 calc R U . . .
C5 C 0.47293(12) 0.41714(15) 0.69984(12) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.491260 0.356467 0.703428 0.025 Uiso 1 1 calc R U . . .
C18 C 0.22704(12) 0.36049(15) 0.66675(14) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.256651 0.357677 0.626002 0.030 Uiso 1 1 calc R U . . .
C34 C 0.35910(13) 0.74494(15) 0.54543(13) 0.0233(5) Uani 1 1 d . . . . .
H34 H 0.325690 0.746270 0.583088 0.028 Uiso 1 1 calc R U . . .
C22 C 0.16125(12) 0.44934(17) 0.75501(13) 0.0244(5) Uani 1 1 d . . . . .
H22 H 0.146731 0.506355 0.774144 0.029 Uiso 1 1 calc R U . . .
C9 C 0.58706(12) 0.47646(15) 0.77715(12) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.27207(12) 0.62080(16) 0.78632(12) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.297476 0.564464 0.793170 0.028 Uiso 1 1 calc R U . . .
F3A F 0.11871(16) 1.08379(16) 0.63455(18) 0.0564(10) Uani 0.742(6) 1 d D . P B
1
C10 C 0.62361(13) 0.38255(16) 0.77734(14) 0.0277(5) Uani 1 1 d . . . . .
H10A H 0.629669 0.363476 0.726560 0.042 Uiso 1 1 calc R U . . .
H10B H 0.592645 0.338170 0.800969 0.042 Uiso 1 1 calc R U . . .
H10C H 0.671975 0.385750 0.804622 0.042 Uiso 1 1 calc R U . . .
C40A C 0.0258(5) 0.3748(3) 0.4022(5) 0.0263(13) Uani 0.664(3) 1 d D U P A 1
C33 C 0.40247(13) 0.82266(16) 0.53315(14) 0.0273(5) Uani 1 1 d . . . . .
H33 H 0.397757 0.875962 0.562123 0.033 Uiso 1 1 calc R U . . .
C32 C 0.45298(13) 0.82110(16) 0.47762(14) 0.0284(5) Uani 1 1 d . . . . .
H32 H 0.482550 0.873080 0.469651 0.034 Uiso 1 1 calc R U . . .
C31 C 0.45924(13) 0.74220(16) 0.43420(14) 0.0272(5) Uani 1 1 d . . . . .
H31 H 0.493083 0.741292 0.396926 0.033 Uiso 1 1 calc R U . . .
C27 C 0.42280(14) 0.35936(16) 0.42406(14) 0.0287(5) Uani 1 1 d . . . . .
H27 H 0.469590 0.330904 0.431729 0.034 Uiso 1 1 calc R U . . .
C7 C 0.58709(12) 0.64287(16) 0.80824(13) 0.0235(5) Uani 1 1 d . . . . .
C15 C 0.27571(13) 0.68633(17) 0.84307(14) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.303925 0.674252 0.887922 0.034 Uiso 1 1 calc R U . . .
C35A C 0.0832(6) 0.4006(4) 0.4578(5) 0.0289(12) Uani 0.664(3) 1 d D U P A 1
C14 C 0.23758(13) 0.76984(17) 0.83350(14) 0.0292(5) Uani 1 1 d . . . . .
H14 H 0.240279 0.813518 0.872134 0.035 Uiso 1 1 calc R U . . .
C13 C 0.19552(13) 0.78925(16) 0.76726(14) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.169702 0.845410 0.761183 0.034 Uiso 1 1 calc R U . . .
C8 C 0.62026(12) 0.55076(15) 0.81029(13) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.667105 0.542873 0.835994 0.029 Uiso 1 1 calc R U . . .
C21 C 0.13919(13) 0.36769(17) 0.78811(14) 0.0305(5) Uani 1 1 d . . . . .
H21 H 0.109755 0.370156 0.829001 0.037 Uiso 1 1 calc R U . . .
C41A C 0.0551(3) 0.5368(3) 0.4115(3) 0.0251(11) Uani 0.664(3) 1 d D U P A 1
C26 C 0.37211(14) 0.32926(17) 0.36604(14) 0.0317(6) Uani 1 1 d . . . . .
H26 H 0.384939 0.280116 0.335457 0.038 Uiso 1 1 calc R U . . .
C19 C 0.20548(13) 0.27878(17) 0.70011(15) 0.0299(5) Uani 1 1 d . . . . .
H19 H 0.220865 0.221540 0.682136 0.036 Uiso 1 1 calc R U . . .
C39A C 0.0038(7) 0.2820(6) 0.3890(6) 0.0291(16) Uani 0.664(3) 1 d D U P A 1
H39A H -0.030365 0.266239 0.349161 0.035 Uiso 0.664(3) 1 calc R U P A 1
C20 C 0.16063(13) 0.28242(18) 0.76075(14) 0.0316(6) Uani 1 1 d . . . . .
H20 H 0.145162 0.227576 0.782765 0.038 Uiso 1 1 calc R U . . .
C25 C 0.30350(14) 0.37157(18) 0.35373(15) 0.0343(6) Uani 1 1 d . . . . .
H25 H 0.270408 0.351934 0.314173 0.041 Uiso 1 1 calc R U . . .
C38A C 0.0348(4) 0.2146(6) 0.4375(4) 0.0288(15) Uani 0.664(3) 1 d D U P A 1
H38A H 0.018859 0.153093 0.432345 0.035 Uiso 0.664(3) 1 calc R U P A 1
C36A C 0.1147(5) 0.3289(5) 0.5026(5) 0.0357(16) Uani 0.664(3) 1 d D U P A 1
H36A H 0.153166 0.342403 0.538976 0.043 Uiso 0.664(3) 1 calc R U P A 1
C37A C 0.0897(4) 0.2382(4) 0.4937(4) 0.0340(14) Uani 0.664(3) 1 d D U P A 1
H37A H 0.109866 0.192075 0.525854 0.041 Uiso 0.664(3) 1 calc R U P A 1
C51 C 0.69336(17) 0.5993(2) 1.08560(17) 0.0508(8) Uani 1 1 d . . . . .
H51A H 0.715970 0.647117 1.118457 0.061 Uiso 1 1 calc R U . . .
H51B H 0.726961 0.546076 1.087299 0.061 Uiso 1 1 calc R U . . .
B1 B 0.13253(19) 1.0194(2) 0.6918(2) 0.0439(8) Uani 1 1 d D . . . .
F2B F 0.1817(6) 1.0480(8) 0.6532(6) 0.087(5) Uani 0.258(6) 1 d D . P B 2
F4B F 0.088(2) 0.940(2) 0.693(2) 0.040(5) Uani 0.258(6) 1 d D . P B 2
F3B F 0.0746(5) 1.0988(4) 0.6947(6) 0.072(4) Uani 0.258(6) 1 d D . P B 2
F1B F 0.1506(7) 1.0194(7) 0.7701(6) 0.046(3) Uani 0.258(6) 1 d D . P B 2
C44A C 0.0194(2) 0.7863(2) 0.3523(2) 0.0306(13) Uani 0.664(3) 1 d DG U P A 1
H44A H -0.010160 0.821327 0.317588 0.037 Uiso 0.664(3) 1 calc R U P A 1
C45A C 0.0685(3) 0.8307(2) 0.4049(3) 0.0301(13) Uani 0.664(3) 1 d DG U P A 1
C46A C 0.1126(3) 0.7783(3) 0.4567(3) 0.0303(13) Uani 0.664(3) 1 d DG U P A 1
N3A N 0.1076(3) 0.6816(3) 0.4560(3) 0.0283(13) Uani 0.664(3) 1 d DG U P A 1
C42A C 0.0585(2) 0.6372(2) 0.4034(2) 0.0274(12) Uani 0.664(3) 1 d DG U P A 1
C43A C 0.01435(16) 0.6896(2) 0.35155(17) 0.0293(8) Uani 0.664(3) 1 d DG U P A 1
H43A H -0.018505 0.659879 0.316367 0.035 Uiso 0.664(3) 1 calc R U P A 1
C50A C 0.0734(5) 0.9307(4) 0.4098(4) 0.0347(17) Uani 0.664(3) 1 d D U P A 1
H50A H 0.044082 0.968282 0.376824 0.042 Uiso 0.664(3) 1 calc R U P A 1
C49A C 0.1221(6) 0.9693(4) 0.4637(5) 0.0385(18) Uani 0.664(3) 1 d D U P A 1
H49A H 0.124789 1.033818 0.468197 0.046 Uiso 0.664(3) 1 calc R U P A 1
C48A C 0.1683(5) 0.9130(5) 0.5127(4) 0.0365(15) Uani 0.664(3) 1 d D U P A 1
H48A H 0.202663 0.940800 0.547582 0.044 Uiso 0.664(3) 1 calc R U P A 1
C47A C 0.1632(4) 0.8178(4) 0.5094(4) 0.0334(14) Uani 0.664(3) 1 d D U P A 1
H47A H 0.193151 0.780572 0.542096 0.040 Uiso 0.664(3) 1 calc R U P A 1
C41B C -0.0139(5) 0.4375(5) 0.3476(5) 0.026(2) Uani 0.336(3) 1 d DG U P A 2
H41B H -0.049313 0.414884 0.311255 0.031 Uiso 0.336(3) 1 calc R U P A 2
C40B C 0.0259(9) 0.3760(4) 0.3958(9) 0.023(2) Uani 0.336(3) 1 d DG U P A 2
C35B C 0.0788(10) 0.4098(6) 0.4501(10) 0.024(2) Uani 0.336(3) 1 d DG U P A 2
N3B N 0.0919(8) 0.5051(7) 0.4563(8) 0.023(2) Uani 0.336(3) 1 d DG U P A 2
C43B C 0.0521(5) 0.5666(4) 0.4082(5) 0.0146(17) Uani 0.336(3) 1 d DG U P A 2
C42B C -0.0008(3) 0.5328(5) 0.3538(3) 0.0248(14) Uani 0.336(3) 1 d DG U P A 2
H42B H -0.027476 0.574008 0.321613 0.030 Uiso 0.336(3) 1 calc R U P A 2
C36B C 0.1203(9) 0.3552(8) 0.5014(10) 0.028(2) Uani 0.336(3) 1 d D U P A 2
H36B H 0.157098 0.381683 0.534351 0.033 Uiso 0.336(3) 1 calc R U P A 2
C37B C 0.1064(7) 0.2617(9) 0.5031(8) 0.029(2) Uani 0.336(3) 1 d D U P A 2
H37B H 0.134108 0.223681 0.537043 0.035 Uiso 0.336(3) 1 calc R U P A 2
C38B C 0.0503(8) 0.2235(10) 0.4535(8) 0.023(2) Uani 0.336(3) 1 d D U P A 2
H38B H 0.040900 0.159725 0.454960 0.028 Uiso 0.336(3) 1 calc R U P A 2
C39B C 0.0090(14) 0.2778(11) 0.4027(11) 0.024(3) Uani 0.336(3) 1 d D U P A 2
H39B H -0.030226 0.251573 0.372602 0.028 Uiso 0.336(3) 1 calc R U P A 2
SB S 0.02444(14) 0.75179(18) 0.36251(15) 0.0252(7) Uani 0.336(3) 1 d D U P A 2
C44B C 0.0671(5) 0.6642(5) 0.4183(5) 0.0120(14) Uani 0.336(3) 1 d D U P A 2
N2B N 0.1158(7) 0.6892(6) 0.4691(7) 0.0227(18) Uani 0.336(3) 1 d D U P A 2
C47B C 0.1740(6) 0.8397(7) 0.5130(6) 0.023(2) Uani 0.336(3) 1 d DG U P A 2
H47B H 0.206557 0.810357 0.548676 0.027 Uiso 0.336(3) 1 calc R U P A 2
C46B C 0.1245(7) 0.7871(5) 0.4665(7) 0.0244(19) Uani 0.336(3) 1 d DG U P A 2
C45B C 0.0758(7) 0.8309(6) 0.4132(6) 0.024(2) Uani 0.336(3) 1 d DG U P A 2
C50B C 0.0767(7) 0.9275(6) 0.4064(7) 0.028(3) Uani 0.336(3) 1 d DG U P A 2
H50B H 0.044191 0.956831 0.370774 0.033 Uiso 0.336(3) 1 calc R U P A 2
C49B C 0.1263(9) 0.9801(5) 0.4529(8) 0.024(2) Uani 0.336(3) 1 d DG U P A 2
H49B H 0.126887 1.044732 0.448367 0.029 Uiso 0.336(3) 1 calc R U P A 2
C48B C 0.1749(7) 0.9363(7) 0.5062(7) 0.026(2) Uani 0.336(3) 1 d DG U P A 2
H48B H 0.208070 0.971496 0.537318 0.031 Uiso 0.336(3) 1 calc R U P A 2


_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
Cu P1 2.3080(6) . ?
Cu P2 2.3006(6) . ?
Cu N2A 2.065(5) . ?
Cu N3A 2.100(3) . ?
Cu N3B 2.094(7) . ?
Cu N2B 1.996(8) . ?
P1 N1 1.7184(18) . ?
P1 C17 1.818(2) . ?
P1 C11 1.816(2) . ?
P2 N1 1.7190(18) . ?
P2 C23 1.813(2) . ?
P2 C29 1.824(2) . ?
Cl1 C51 1.774(3) . ?
Cl2 C51 1.748(3) . ?
SA C40A 1.706(5) . ?
SA C41A 1.732(5) . ?
O2 C3 1.378(2) . ?
O2 C7 1.387(3) . ?
F4A B1 1.389(6) . ?
O1 C7 1.201(3) . ?
N1 C1 1.438(3) . ?
N2A C35A 1.392(5) . ?
N2A C41A 1.265(5) . ?
F2A B1 1.443(4) . ?
C1 C6 1.399(3) . ?
C1 C2 1.386(3) . ?
C23 C28 1.401(3) . ?
C23 C24 1.395(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.376(3) . ?
C17 C18 1.401(3) . ?
C17 C22 1.396(3) . ?
C11 C12 1.384(3) . ?
C11 C16 1.409(3) . ?
C3 C2 1.388(3) . ?
C3 C4 1.394(3) . ?
C2 H2 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.398(3) . ?
C30 C31 1.389(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(3) . ?
C4 C5 1.394(3) . ?
C4 C9 1.459(3) . ?
F1A B1 1.360(5) . ?
C29 C34 1.400(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(3) . ?
C5 H5 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.381(3) . ?
C9 C10 1.496(3) . ?
C9 C8 1.336(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(3) . ?
F3A B1 1.386(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C40A C35A 1.423(5) . ?
C40A C39A 1.402(9) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(3) . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.392(4) . ?
C7 C8 1.447(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(3) . ?
C35A C36A 1.395(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(4) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.381(4) . ?
C41A C42A 1.449(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.369(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(4) . ?
C39A H39A 0.9300 . ?
C39A C38A 1.384(9) . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
C38A H38A 0.9300 . ?
C38A C37A 1.391(7) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.381(7) . ?
C37A H37A 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
B1 F2B 1.225(8) . ?
B1 F4B 1.398(16) . ?
B1 F3B 1.541(8) . ?
B1 F1B 1.411(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.3900 . ?
C44A C43A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A C50A 1.439(5) . ?
C46A N3A 1.3900 . ?
C46A C47A 1.376(6) . ?
N3A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.365(6) . ?
C49A H49A 0.9300 . ?
C49A C48A 1.412(7) . ?
C48A H48A 0.9300 . ?
C48A C47A 1.370(7) . ?
C47A H47A 0.9300 . ?
C41B H41B 0.9300 . ?
C41B C40B 1.3900 . ?
C41B C42B 1.3900 . ?
C40B C35B 1.3900 . ?
C40B C39B 1.446(14) . ?
C35B N3B 1.3900 . ?
C35B C36B 1.377(13) . ?
N3B C43B 1.3900 . ?
C43B C42B 1.3900 . ?
C43B C44B 1.434(9) . ?
C42B H42B 0.9300 . ?
C36B H36B 0.9300 . ?
C36B C37B 1.363(13) . ?
C37B H37B 0.9300 . ?
C37B C38B 1.399(12) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.369(15) . ?
C39B H39B 0.9300 . ?
SB C44B 1.742(7) . ?
SB C45B 1.681(7) . ?
C44B N2B 1.261(10) . ?
N2B C46B 1.413(8) . ?
C47B H47B 0.9300 . ?
C47B C46B 1.3900 . ?
C47B C48B 1.3900 . ?
C46B C45B 1.3900 . ?
C45B C50B 1.3900 . ?
C50B H50B 0.9300 . ?
C50B C49B 1.3900 . ?
C49B H49B 0.9300 . ?
C49B C48B 1.3900 . ?
C48B H48B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu P1 73.59(2) . . ?
N2A Cu P1 124.56(19) . . ?
N2A Cu P2 119.8(3) . . ?
N2A Cu N3A 79.75(18) . . ?
N3A Cu P1 142.99(14) . . ?
N3A Cu P2 121.55(18) . . ?
N3B Cu P1 128.2(3) . . ?
N3B Cu P2 123.2(5) . . ?
N2B Cu P1 136.1(3) . . ?
N2B Cu P2 119.8(4) . . ?
N2B Cu N3B 81.9(4) . . ?
N1 P1 Cu 89.54(6) . . ?
N1 P1 C17 106.10(9) . . ?
N1 P1 C11 107.06(9) . . ?
C17 P1 Cu 123.90(7) . . ?
C11 P1 Cu 125.30(7) . . ?
C11 P1 C17 101.37(10) . . ?
N1 P2 Cu 89.77(6) . . ?
N1 P2 C23 110.44(9) . . ?
N1 P2 C29 105.02(9) . . ?
C23 P2 Cu 118.19(7) . . ?
C23 P2 C29 104.57(10) . . ?
C29 P2 Cu 126.19(7) . . ?
C40A SA C41A 87.8(3) . . ?
C3 O2 C7 121.06(16) . . ?
P1 N1 P2 106.85(9) . . ?
C1 N1 P1 126.12(14) . . ?
C1 N1 P2 126.73(14) . . ?
C35A N2A Cu 136.9(4) . . ?
C41A N2A Cu 114.0(4) . . ?
C41A N2A C35A 109.1(4) . . ?
C6 C1 N1 120.11(19) . . ?
C2 C1 N1 120.12(18) . . ?
C2 C1 C6 119.76(19) . . ?
C28 C23 P2 125.77(17) . . ?
C24 C23 P2 114.99(17) . . ?
C24 C23 C28 119.2(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C18 C17 P1 121.53(17) . . ?
C22 C17 P1 119.91(17) . . ?
C22 C17 C18 118.0(2) . . ?
C12 C11 P1 119.15(17) . . ?
C12 C11 C16 118.7(2) . . ?
C16 C11 P1 122.15(17) . . ?
O2 C3 C2 116.23(18) . . ?
O2 C3 C4 121.67(18) . . ?
C2 C3 C4 122.1(2) . . ?
C1 C2 C3 119.17(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C3 C4 C9 118.37(19) . . ?
C5 C4 C3 117.38(19) . . ?
C5 C4 C9 124.23(19) . . ?
C30 C29 P2 122.77(17) . . ?
C30 C29 C34 118.4(2) . . ?
C34 C29 P2 118.45(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C6 C5 C4 121.56(19) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.5 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C4 C9 C10 118.99(19) . . ?
C8 C9 C4 118.41(19) . . ?
C8 C9 C10 122.5(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C35A C40A SA 110.1(3) . . ?
C39A C40A SA 127.1(6) . . ?
C39A C40A C35A 122.8(6) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
O2 C7 C8 117.03(19) . . ?
O1 C7 O2 116.36(19) . . ?
O1 C7 C8 126.6(2) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
N2A C35A C40A 113.9(4) . . ?
N2A C35A C36A 129.5(5) . . ?
C36A C35A C40A 116.5(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C9 C8 C7 123.4(2) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
N2A C41A SA 119.1(4) . . ?
N2A C41A C42A 120.2(5) . . ?
C42A C41A SA 120.7(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C40A C39A H39A 121.2 . . ?
C38A C39A C40A 117.6(7) . . ?
C38A C39A H39A 121.2 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C39A C38A H38A 119.7 . . ?
C39A C38A C37A 120.6(7) . . ?
C37A C38A H38A 119.7 . . ?
C35A C36A H36A 119.5 . . ?
C37A C36A C35A 121.1(6) . . ?
C37A C36A H36A 119.5 . . ?
C38A C37A H37A 119.5 . . ?
C36A C37A C38A 121.0(6) . . ?
C36A C37A H37A 119.5 . . ?
Cl1 C51 H51A 109.4 . . ?
Cl1 C51 H51B 109.4 . . ?
Cl2 C51 Cl1 111.38(17) . . ?
Cl2 C51 H51A 109.4 . . ?
Cl2 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
F4A B1 F2A 106.9(7) . . ?
F1A B1 F4A 116.6(7) . . ?
F1A B1 F2A 108.0(3) . . ?
F1A B1 F3A 113.9(3) . . ?
F3A B1 F4A 105.9(5) . . ?
F3A B1 F2A 104.7(3) . . ?
F2B B1 F4B 136(2) . . ?
F2B B1 F3B 106.3(7) . . ?
F2B B1 F1B 115.9(8) . . ?
F4B B1 F3B 103(2) . . ?
F4B B1 F1B 94.0(15) . . ?
F1B B1 F3B 94.2(5) . . ?
C45A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A C50A 122.0(3) . . ?
C46A C45A C50A 117.9(3) . . ?
N3A C46A C45A 120.0 . . ?
C47A C46A C45A 122.9(3) . . ?
C47A C46A N3A 117.1(3) . . ?
C46A N3A Cu 128.9(2) . . ?
C46A N3A C42A 120.0 . . ?
C42A N3A Cu 110.99(19) . . ?
N3A C42A C41A 114.6(3) . . ?
N3A C42A C43A 120.0 . . ?
C43A C42A C41A 125.3(3) . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C45A C50A H50A 120.7 . . ?
C49A C50A C45A 118.7(4) . . ?
C49A C50A H50A 120.7 . . ?
C50A C49A H49A 119.4 . . ?
C50A C49A C48A 121.2(5) . . ?
C48A C49A H49A 119.4 . . ?
C49A C48A H48A 119.7 . . ?
C47A C48A C49A 120.6(5) . . ?
C47A C48A H48A 119.7 . . ?
C46A C47A H47A 120.7 . . ?
C48A C47A C46A 118.6(4) . . ?
C48A C47A H47A 120.7 . . ?
C40B C41B H41B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C40B C39B 124.8(9) . . ?
C35B C40B C41B 120.0 . . ?
C35B C40B C39B 114.5(9) . . ?
C40B C35B N3B 120.0 . . ?
C36B C35B C40B 124.7(8) . . ?
C36B C35B N3B 115.3(8) . . ?
C35B N3B Cu 132.7(5) . . ?
C43B N3B Cu 107.1(5) . . ?
C43B N3B C35B 120.0 . . ?
N3B C43B C42B 120.0 . . ?
N3B C43B C44B 117.4(6) . . ?
C42B C43B C44B 122.6(6) . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C35B C36B H36B 120.5 . . ?
C37B C36B C35B 118.9(12) . . ?
C37B C36B H36B 120.5 . . ?
C36B C37B H37B 120.2 . . ?
C36B C37B C38B 119.6(12) . . ?
C38B C37B H37B 120.2 . . ?
C37B C38B H38B 119.3 . . ?
C39B C38B C37B 121.4(13) . . ?
C39B C38B H38B 119.3 . . ?
C40B C39B H39B 119.8 . . ?
C38B C39B C40B 120.4(13) . . ?
C38B C39B H39B 119.8 . . ?
C45B SB C44B 88.9(4) . . ?
C43B C44B SB 124.2(6) . . ?
N2B C44B C43B 118.7(7) . . ?
N2B C44B SB 117.1(7) . . ?
C44B N2B Cu 114.4(7) . . ?
C44B N2B C46B 109.3(7) . . ?
C46B N2B Cu 135.6(7) . . ?
C46B C47B H47B 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C46B N2B 125.9(6) . . ?
C47B C46B C45B 120.0 . . ?
C45B C46B N2B 114.1(6) . . ?
C46B C45B SB 110.6(5) . . ?
C50B C45B SB 129.4(5) . . ?
C50B C45B C46B 120.0 . . ?
C45B C50B H50B 120.0 . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?

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
Cu P1 N1 P2 4.33(8) . . . . ?
Cu P1 N1 C1 178.29(17) . . . . ?
Cu P1 C17 C18 61.0(2) . . . . ?
Cu P1 C17 C22 -110.49(17) . . . . ?
Cu P1 C11 C12 12.5(2) . . . . ?
Cu P1 C11 C16 -169.36(14) . . . . ?
Cu P2 N1 P1 -4.34(8) . . . . ?
Cu P2 N1 C1 -178.26(17) . . . . ?
Cu P2 C23 C28 -153.39(17) . . . . ?
Cu P2 C23 C24 27.9(2) . . . . ?
Cu P2 C29 C30 -127.75(16) . . . . ?
Cu P2 C29 C34 45.2(2) . . . . ?
Cu N2A C35A C40A -179.6(8) . . . . ?
Cu N2A C35A C36A 1.9(12) . . . . ?
Cu N2A C41A SA 179.2(5) . . . . ?
Cu N2A C41A C42A -0.8(7) . . . . ?
Cu N3A C42A C41A 7.2(4) . . . . ?
Cu N3A C42A C43A -176.4(4) . . . . ?
Cu N3B C43B C42B 175.1(10) . . . . ?
Cu N3B C43B C44B -5.9(9) . . . . ?
Cu N2B C46B C47B -9.8(15) . . . . ?
Cu N2B C46B C45B 172.4(10) . . . . ?
P1 N1 C1 C6 98.0(2) . . . . ?
P1 N1 C1 C2 -80.9(2) . . . . ?
P1 C17 C18 C19 -170.97(17) . . . . ?
P1 C17 C22 C21 170.64(17) . . . . ?
P1 C11 C12 C13 178.02(17) . . . . ?
P1 C11 C16 C15 -178.51(17) . . . . ?
P2 N1 C1 C6 -89.2(2) . . . . ?
P2 N1 C1 C2 91.9(2) . . . . ?
P2 C23 C28 C27 -179.89(17) . . . . ?
P2 C23 C24 C25 179.49(19) . . . . ?
P2 C29 C34 C33 -173.27(18) . . . . ?
SA C40A C35A N2A -0.4(4) . . . . ?
SA C40A C35A C36A 178.3(10) . . . . ?
SA C40A C39A C38A -175.8(8) . . . . ?
SA C41A C42A N3A 175.5(4) . . . . ?
SA C41A C42A C43A -0.7(8) . . . . ?
O2 C3 C2 C1 -179.46(18) . . . . ?
O2 C3 C4 C5 177.50(19) . . . . ?
O2 C3 C4 C9 -4.1(3) . . . . ?
O2 C7 C8 C9 -0.9(3) . . . . ?
O1 C7 C8 C9 -179.7(2) . . . . ?
N1 P1 C17 C18 -39.6(2) . . . . ?
N1 P1 C17 C22 148.91(17) . . . . ?
N1 P1 C11 C12 114.46(18) . . . . ?
N1 P1 C11 C16 -67.41(19) . . . . ?
N1 P2 C23 C28 -52.1(2) . . . . ?
N1 P2 C23 C24 129.10(17) . . . . ?
N1 P2 C29 C30 131.23(18) . . . . ?
N1 P2 C29 C34 -55.84(18) . . . . ?
N1 C1 C6 C5 179.03(19) . . . . ?
N1 C1 C2 C3 -179.46(18) . . . . ?
N2A C35A C36A C37A 177.2(8) . . . . ?
N2A C41A C42A N3A -4.5(6) . . . . ?
N2A C41A C42A C43A 179.3(5) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C23 P2 N1 P1 -124.52(10) . . . . ?
C23 P2 N1 C1 61.56(19) . . . . ?
C23 P2 C29 C30 14.9(2) . . . . ?
C23 P2 C29 C34 -172.16(17) . . . . ?
C23 C28 C27 C26 0.4(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
C17 P1 N1 P2 129.65(10) . . . . ?
C17 P1 N1 C1 -56.38(19) . . . . ?
C17 P1 C11 C12 -134.59(17) . . . . ?
C17 P1 C11 C16 43.5(2) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C17 C22 C21 C20 0.4(3) . . . . ?
C11 P1 N1 P2 -122.69(10) . . . . ?
C11 P1 N1 C1 51.28(19) . . . . ?
C11 P1 C17 C18 -151.30(18) . . . . ?
C11 P1 C17 C22 37.22(19) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C11 C16 C15 C14 0.5(3) . . . . ?
C3 O2 C7 O1 177.8(2) . . . . ?
C3 O2 C7 C8 -1.1(3) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C3 C4 C9 C10 -175.2(2) . . . . ?
C3 C4 C9 C8 2.1(3) . . . . ?
C2 C1 C6 C5 -2.1(3) . . . . ?
C2 C3 C4 C5 -2.8(3) . . . . ?
C2 C3 C4 C9 175.67(19) . . . . ?
C30 C29 C34 C33 0.0(3) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C28 C27 C26 C25 0.9(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C4 C3 C2 C1 0.8(3) . . . . ?
C4 C9 C8 C7 0.3(3) . . . . ?
C29 P2 N1 P1 123.27(10) . . . . ?
C29 P2 N1 C1 -50.65(19) . . . . ?
C29 P2 C23 C28 60.3(2) . . . . ?
C29 P2 C23 C24 -118.40(18) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C29 C34 C33 C32 -0.6(3) . . . . ?
C24 C23 C28 C27 -1.2(3) . . . . ?
C5 C4 C9 C10 3.1(3) . . . . ?
C5 C4 C9 C8 -179.6(2) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
C34 C33 C32 C31 0.7(4) . . . . ?
C22 C17 C18 C19 0.7(3) . . . . ?
C22 C21 C20 C19 0.8(3) . . . . ?
C9 C4 C5 C6 -176.0(2) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C10 C9 C8 C7 177.5(2) . . . . ?
C40A SA C41A N2A 1.0(4) . . . . ?
C40A SA C41A C42A -179.1(6) . . . . ?
C40A C35A C36A C37A -1.3(13) . . . . ?
C40A C39A C38A C37A -4.4(16) . . . . ?
C33 C32 C31 C30 -0.1(4) . . . . ?
C31 C30 C29 P2 173.54(17) . . . . ?
C31 C30 C29 C34 0.6(3) . . . . ?
C27 C26 C25 C24 -1.4(4) . . . . ?
C7 O2 C3 C2 -176.13(19) . . . . ?
C7 O2 C3 C4 3.6(3) . . . . ?
C15 C14 C13 C12 -0.4(3) . . . . ?
C35A N2A C41A SA -1.3(5) . . . . ?
C35A N2A C41A C42A 178.7(6) . . . . ?
C35A C40A C39A C38A 6.4(16) . . . . ?
C35A C36A C37A C38A 3.1(14) . . . . ?
C41A SA C40A C35A -0.2(3) . . . . ?
C41A SA C40A C39A -178.3(12) . . . . ?
C41A N2A C35A C40A 1.1(5) . . . . ?
C41A N2A C35A C36A -177.4(12) . . . . ?
C41A C42A C43A C44A 176.0(6) . . . . ?
C39A C40A C35A N2A 177.8(11) . . . . ?
C39A C40A C35A C36A -3.5(11) . . . . ?
C39A C38A C37A C36A -0.2(13) . . . . ?
C44A C45A C46A N3A 0.0 . . . . ?
C44A C45A C46A C47A 178.9(6) . . . . ?
C44A C45A C50A C49A 178.9(6) . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C45A C46A N3A Cu 175.7(4) . . . . ?
C45A C46A N3A C42A 0.0 . . . . ?
C45A C46A C47A C48A 2.4(6) . . . . ?
C45A C50A C49A C48A 1.7(7) . . . . ?
C46A C45A C50A C49A 1.4(6) . . . . ?
C46A N3A C42A C41A -176.4(5) . . . . ?
C46A N3A C42A C43A 0.0 . . . . ?
N3A C46A C47A C48A -178.6(5) . . . . ?
N3A C42A C43A C44A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C43A C44A C45A C50A -177.5(5) . . . . ?
C50A C45A C46A N3A 177.6(5) . . . . ?
C50A C45A C46A C47A -3.5(5) . . . . ?
C50A C49A C48A C47A -2.8(8) . . . . ?
C49A C48A C47A C46A 0.8(7) . . . . ?
C47A C46A N3A Cu -3.3(6) . . . . ?
C47A C46A N3A C42A -179.0(5) . . . . ?
C41B C40B C35B N3B 0.0 . . . . ?
C41B C40B C35B C36B 179(2) . . . . ?
C41B C40B C39B C38B -178.1(15) . . . . ?
C40B C41B C42B C43B 0.0 . . . . ?
C40B C35B N3B Cu -173.7(13) . . . . ?
C40B C35B N3B C43B 0.0 . . . . ?
C40B C35B C36B C37B -4(3) . . . . ?
C35B C40B C39B C38B -8(3) . . . . ?
C35B N3B C43B C42B 0.0 . . . . ?
C35B N3B C43B C44B 178.9(11) . . . . ?
C35B C36B C37B C38B -1(3) . . . . ?
N3B C35B C36B C37B 174.7(13) . . . . ?
N3B C43B C42B C41B 0.0 . . . . ?
N3B C43B C44B SB 178.7(8) . . . . ?
N3B C43B C44B N2B 0.8(11) . . . . ?
C43B C44B N2B Cu 5.3(12) . . . . ?
C43B C44B N2B C46B 176.9(10) . . . . ?
C42B C41B C40B C35B 0.0 . . . . ?
C42B C41B C40B C39B 170(2) . . . . ?
C42B C43B C44B SB -2.4(15) . . . . ?
C42B C43B C44B N2B 179.7(9) . . . . ?
C36B C35B N3B Cu 7.5(16) . . . . ?
C36B C35B N3B C43B -178.9(19) . . . . ?
C36B C37B C38B C39B 0(3) . . . . ?
C37B C38B C39B C40B 4(3) . . . . ?
C39B C40B C35B N3B -171(2) . . . . ?
C39B C40B C35B C36B 8.1(19) . . . . ?
SB C44B N2B Cu -172.7(7) . . . . ?
SB C44B N2B C46B -1.1(9) . . . . ?
SB C45B C50B C49B -177.5(11) . . . . ?
C44B C43B C42B C41B -178.9(11) . . . . ?
C44B SB C45B C46B 2.8(5) . . . . ?
C44B SB C45B C50B -179.5(10) . . . . ?
C44B N2B C46B C47B -178.8(10) . . . . ?
C44B N2B C46B C45B 3.3(9) . . . . ?
N2B C46B C45B SB -4.1(7) . . . . ?
N2B C46B C45B C50B 178.0(9) . . . . ?
C47B C46B C45B SB 177.9(9) . . . . ?
C47B C46B C45B C50B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C45B C50B C49B 0.0 . . . . ?
C45B SB C44B C43B -178.9(10) . . . . ?
C45B SB C44B N2B -1.1(7) . . . . ?
C45B C50B C49B C48B 0.0 . . . . ?
C50B C49B C48B C47B 0.0 . . . . ?
C48B C47B C46B N2B -177.7(11) . . . . ?
C48B C47B C46B C45B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
