# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_import
_database_code_depnum_ccdc_archive 'CCDC 2081504'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C204 H176 Cl0 Cu8 F0 N16 P16 Zn'
_chemical_formula_sum            'C204 H176 Cl0 Cu8 F0 N16 P16 Zn'
_chemical_formula_weight         3920.81

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z+1/2'
'-x, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'y+1/4, -x+3/4, -z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'y+3/4, x+3/4, z+3/4'
'y, z, x'
'-y, -z+1/2, x'
'y, -z, -x+1/2'
'-y, z+1/2, -x+1/2'
'z+1/4, -y+3/4, -x+1/4'
'z+1/4, y+1/4, x+1/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+3/4, -y+1/4, x+1/4'
'z, x, y'
'-z+1/2, x, -y'
'-z, -x+1/2, y'
'z+1/2, -x+1/2, -y'
'x+3/4, z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1'
'y+3/4, -x+5/4, -z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'y+5/4, x+5/4, z+5/4'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, z+1, -x+1'
'z+3/4, -y+5/4, -x+3/4'
'z+3/4, y+3/4, x+3/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+5/4, -y+3/4, x+3/4'
'z+1/2, x+1/2, y+1/2'
'-z+1, x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'z+1, -x+1, -y+1/2'
'x+5/4, z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'

_cell_length_a                   40.219(4)
_cell_length_b                   40.219
_cell_length_c                   40.219
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     65057(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9476
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             24168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            359799
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12469
_reflns_number_gt                11435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+78.8727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12469
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.250000 0.125000 0.0292(2) Uani 1 4 d S T P . .
Cu1 Cu 0.63321(2) 0.23892(2) 0.10797(2) 0.03273(15) Uani 1 1 d . . . . .
Cu2 Cu 0.61339(2) 0.31888(2) 0.10843(2) 0.03636(16) Uani 1 1 d . . . . .
P1 P 0.67951(3) 0.25281(4) 0.13618(4) 0.0425(3) Uani 1 1 d . . . . .
P2 P 0.65580(3) 0.32468(3) 0.14434(4) 0.0350(3) Uani 1 1 d . . . . .
P11 P 0.63495(3) 0.24494(3) 0.05233(3) 0.0338(3) Uani 1 1 d . . . . .
P12 P 0.62726(4) 0.31995(4) 0.05410(4) 0.0413(3) Uani 1 1 d . . . . .
N2 N 0.59289(11) 0.27114(11) 0.12324(11) 0.0355(9) Uani 1 1 d . . . . .
N21 N 0.56788(11) 0.26316(11) 0.13547(11) 0.0333(9) Uani 1 1 d . . . . .
N31 N 0.54305(11) 0.25532(13) 0.14915(12) 0.0390(10) Uani 1 1 d . . . . .
C1 C 0.6782(3) 0.2339(2) 0.18058(19) 0.053(4) Uani 0.606(13) 1 d G . P A 1
C2 C 0.6863(5) 0.2519(2) 0.2089(3) 0.148(13) Uani 0.606(13) 1 d G . P A 1
H2 H 0.693582 0.273795 0.206996 0.178 Uiso 0.606(13) 1 calc R U P A 1
C3 C 0.6835(5) 0.2373(4) 0.2401(2) 0.29(3) Uani 0.606(13) 1 d G . P A 1
H3 H 0.688911 0.249408 0.259062 0.353 Uiso 0.606(13) 1 calc R U P A 1
C4 C 0.6726(4) 0.2047(5) 0.2430(2) 0.151(15) Uani 0.606(13) 1 d G . P A 1
H4 H 0.670717 0.194877 0.263842 0.181 Uiso 0.606(13) 1 calc R U P A 1
C5 C 0.6645(3) 0.1866(4) 0.2146(4) 0.180(18) Uani 0.606(13) 1 d G . P A 1
H5 H 0.657195 0.164733 0.216556 0.216 Uiso 0.606(13) 1 calc R U P A 1
C6 C 0.6673(3) 0.2012(3) 0.1834(3) 0.107(9) Uani 0.606(13) 1 d G . P A 1
H6 H 0.661867 0.189120 0.164490 0.129 Uiso 0.606(13) 1 calc R U P A 1
C101 C 0.6851(3) 0.2413(3) 0.1740(2) 0.039(5) Uani 0.394(13) 1 d G . P A 2
C102 C 0.7154(3) 0.2460(4) 0.1900(3) 0.059(5) Uani 0.394(13) 1 d G . P A 2
H102 H 0.732985 0.255930 0.178688 0.071 Uiso 0.394(13) 1 calc R U P A 2
C103 C 0.7194(3) 0.2360(4) 0.2228(3) 0.074(7) Uani 0.394(13) 1 d G . P A 2
H103 H 0.739655 0.239195 0.233487 0.088 Uiso 0.394(13) 1 calc R U P A 2
C104 C 0.6931(3) 0.2212(4) 0.2397(2) 0.090(10) Uani 0.394(13) 1 d G . P A 2
H104 H 0.695786 0.214492 0.261643 0.109 Uiso 0.394(13) 1 calc R U P A 2
C105 C 0.6628(3) 0.2164(4) 0.2237(3) 0.064(7) Uani 0.394(13) 1 d G . P A 2
H105 H 0.645247 0.206525 0.235001 0.077 Uiso 0.394(13) 1 calc R U P A 2
C106 C 0.6588(2) 0.2265(4) 0.1909(3) 0.045(4) Uani 0.394(13) 1 d G . P A 2
H106 H 0.638577 0.223260 0.180202 0.054 Uiso 0.394(13) 1 calc R U P A 2
C7 C 0.71639(17) 0.23372(17) 0.1180(2) 0.0584(18) Uani 1 1 d . . . . .
C8 C 0.7121(2) 0.20485(19) 0.09980(18) 0.0596(18) Uani 1 1 d . . . . .
H8 H 0.690907 0.196097 0.096706 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7397(3) 0.1890(3) 0.0861(2) 0.090(4) Uani 1 1 d . . . . .
H9 H 0.736856 0.169571 0.073820 0.108 Uiso 1 1 calc R U . . .
C10 C 0.7709(3) 0.2016(3) 0.0905(3) 0.114(5) Uani 1 1 d . . . . .
H10 H 0.789157 0.190923 0.081027 0.136 Uiso 1 1 calc R U . . .
C11 C 0.7754(2) 0.2298(3) 0.1089(5) 0.127(6) Uani 1 1 d . . . . .
H11 H 0.796792 0.237970 0.112286 0.153 Uiso 1 1 calc R U . . .
C12 C 0.7481(2) 0.2468(2) 0.1227(4) 0.133(6) Uani 1 1 d . . . . .
H12 H 0.751138 0.266295 0.134774 0.159 Uiso 1 1 calc R U . . .
C13 C 0.69160(15) 0.29729(16) 0.1380(2) 0.0560(18) Uani 1 1 d . . . . .
H13A H 0.707306 0.300492 0.156009 0.067 Uiso 1 1 calc R U . . .
H13B H 0.702627 0.303330 0.117404 0.067 Uiso 1 1 calc R U . . .
C14 C 0.64705(15) 0.32204(14) 0.18904(15) 0.0423(13) Uani 1 1 d . . . . .
C15 C 0.61560(17) 0.31544(18) 0.20019(16) 0.0508(15) Uani 1 1 d . . . . .
H15 H 0.598762 0.311583 0.184809 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6083(2) 0.3144(2) 0.23330(19) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.586790 0.309617 0.240301 0.083 Uiso 1 1 calc R U . . .
C17 C 0.6326(3) 0.3203(3) 0.2560(2) 0.090(3) Uani 1 1 d . . . . .
H17 H 0.627828 0.319493 0.278642 0.108 Uiso 1 1 calc R U . . .
C18 C 0.6646(3) 0.3274(4) 0.2453(2) 0.117(5) Uani 1 1 d . . . . .
H18 H 0.681447 0.331572 0.260644 0.141 Uiso 1 1 calc R U . . .
C19 C 0.6712(2) 0.3284(3) 0.2119(2) 0.091(4) Uani 1 1 d . . . . .
H19 H 0.692587 0.333397 0.204658 0.110 Uiso 1 1 calc R U . . .
C20 C 0.67230(16) 0.36678(15) 0.14145(15) 0.0444(13) Uani 1 1 d . . . . .
C21 C 0.64844(19) 0.39223(17) 0.1459(2) 0.0567(17) Uani 1 1 d . . . . .
H21 H 0.626452 0.386808 0.150594 0.068 Uiso 1 1 calc R U . . .
C22 C 0.6579(2) 0.42546(17) 0.14326(19) 0.0617(19) Uani 1 1 d . . . . .
H22 H 0.642118 0.442078 0.146101 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6895(3) 0.4338(2) 0.1367(2) 0.074(3) Uani 1 1 d . . . . .
H23 H 0.695567 0.456129 0.135291 0.089 Uiso 1 1 calc R U . . .
C24 C 0.7126(2) 0.4099(2) 0.1321(2) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.734344 0.415869 0.126926 0.087 Uiso 1 1 calc R U . . .
C25 C 0.70442(19) 0.37587(19) 0.13500(18) 0.0592(18) Uani 1 1 d . . . . .
H25 H 0.720790 0.359717 0.132530 0.071 Uiso 1 1 calc R U . . .
C31 C 0.66010(14) 0.21314(14) 0.03155(14) 0.0378(12) Uani 1 1 d . . . . .
C32 C 0.65062(18) 0.18042(16) 0.03632(17) 0.0520(15) Uani 1 1 d . . . . .
H32 H 0.632340 0.175648 0.049657 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6680(2) 0.15477(19) 0.0215(2) 0.065(2) Uani 1 1 d . . . . .
H33 H 0.661248 0.132855 0.024571 0.078 Uiso 1 1 calc R U . . .
C34 C 0.6952(2) 0.1618(2) 0.00215(19) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.707038 0.144653 -0.007862 0.076 Uiso 1 1 calc R U . . .
C35 C 0.70503(19) 0.1938(2) -0.00239(19) 0.066(2) Uani 1 1 d . . . . .
H35 H 0.723669 0.198319 -0.015312 0.079 Uiso 1 1 calc R U . . .
C36 C 0.68749(16) 0.21983(19) 0.01206(16) 0.0505(15) Uani 1 1 d . . . . .
H36 H 0.694211 0.241678 0.008596 0.061 Uiso 1 1 calc R U . . .
C37 C 0.59637(14) 0.24038(13) 0.02949(14) 0.0366(11) Uani 1 1 d . . . . .
C38 C 0.59554(15) 0.24351(15) -0.00519(14) 0.0427(13) Uani 1 1 d . . . . .
H38 H 0.614833 0.248957 -0.016717 0.051 Uiso 1 1 calc R U . . .
C39 C 0.56594(17) 0.23849(16) -0.02249(15) 0.0454(13) Uani 1 1 d . . . . .
H39 H 0.565448 0.240490 -0.045520 0.055 Uiso 1 1 calc R U . . .
C40 C 0.53716(16) 0.23048(15) -0.00514(15) 0.0448(13) Uani 1 1 d . . . . .
H40 H 0.517367 0.226979 -0.016562 0.054 Uiso 1 1 calc R U . . .
C41 C 0.53796(16) 0.22772(15) 0.02901(15) 0.0438(13) Uani 1 1 d . . . . .
H41 H 0.518521 0.222621 0.040439 0.053 Uiso 1 1 calc R U . . .
C42 C 0.56724(14) 0.23242(13) 0.04665(14) 0.0374(11) Uani 1 1 d . . . . .
H42 H 0.567462 0.230282 0.069674 0.045 Uiso 1 1 calc R U . . .
C43 C 0.65131(15) 0.28444(13) 0.03723(13) 0.0370(12) Uani 1 1 d . . . . .
H43A H 0.650344 0.284828 0.013134 0.044 Uiso 1 1 calc R U . . .
H43B H 0.674422 0.286572 0.043799 0.044 Uiso 1 1 calc R U . . .
C44 C 0.5925(2) 0.32446(15) 0.02543(17) 0.0521(16) Uani 1 1 d . . . . .
C45 C 0.5605(2) 0.32292(18) 0.0368(2) 0.066(2) Uani 1 1 d . . . . .
H45 H 0.556680 0.318635 0.059244 0.079 Uiso 1 1 calc R U . . .
C46 C 0.5334(3) 0.3276(2) 0.0158(3) 0.097(4) Uani 1 1 d . . . . .
H46 H 0.511929 0.326669 0.024207 0.117 Uiso 1 1 calc R U . . .
C47 C 0.5385(4) 0.3335(3) -0.0172(4) 0.114(5) Uani 1 1 d . . . . .
H47 H 0.520467 0.336746 -0.031268 0.137 Uiso 1 1 calc R U . . .
C48 C 0.5702(5) 0.3348(3) -0.0295(3) 0.110(5) Uani 1 1 d . . . . .
H48 H 0.573376 0.338624 -0.052061 0.132 Uiso 1 1 calc R U . . .
C49 C 0.5979(3) 0.3305(2) -0.0088(2) 0.081(3) Uani 1 1 d . . . . .
H49 H 0.619368 0.331517 -0.017387 0.097 Uiso 1 1 calc R U . . .
C50 C 0.6542(3) 0.35537(16) 0.04304(17) 0.064(2) Uani 1 1 d . . . . .
C51 C 0.6804(4) 0.3527(3) 0.0180(4) 0.129(6) Uani 1 1 d . . . . .
H51 H 0.684557 0.332691 0.007058 0.155 Uiso 1 1 calc R U . . .
C52 C 0.6986(5) 0.3805(3) 0.0112(6) 0.163(8) Uani 1 1 d . . . . .
H52 H 0.715479 0.378746 -0.004479 0.195 Uiso 1 1 calc R U . . .
C53 C 0.6938(4) 0.4097(3) 0.0254(3) 0.106(4) Uani 1 1 d . . . . .
H53 H 0.706433 0.427993 0.018940 0.127 Uiso 1 1 calc R U . . .
C54 C 0.6726(3) 0.4127(2) 0.0471(4) 0.095(3) Uani 1 1 d . . . . .
H54 H 0.669305 0.433273 0.057010 0.114 Uiso 1 1 calc R U . . .
C55 C 0.6522(3) 0.3841(2) 0.0577(3) 0.081(3) Uani 1 1 d . . . . .
H55 H 0.637478 0.386707 0.075356 0.097 Uiso 1 1 calc R U . . .
C301 C 0.5727(7) 0.3453(6) 0.1224(6) 0.039(7) Uiso 0.46(6) 1 d . . P B 1
N302 N 0.5541(6) 0.3625(7) 0.1285(6) 0.034(9) Uiso 0.46(6) 1 d . . P B 1
N401 N 0.5774(5) 0.3476(4) 0.1201(4) 0.036(5) Uiso 0.54(6) 1 d . . P B 2
C402 C 0.5508(7) 0.3611(7) 0.1300(7) 0.038(9) Uiso 0.54(6) 1 d . . 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
Zn1 N31 1.997(4) 5 ?
Zn1 N31 1.997(4) 3_655 ?
Zn1 N31 1.997(4) 7_545 ?
Zn1 N31 1.997(5) . ?
Cu1 N302 1.99(3) 5 ?
Cu1 N2 2.165(4) . ?
Cu1 P1 2.2511(16) . ?
Cu1 P11 2.2523(15) . ?
Cu2 N401 1.912(16) . ?
Cu2 C301 2.03(3) . ?
Cu2 N2 2.172(5) . ?
Cu2 P2 2.2473(16) . ?
Cu2 P12 2.2559(16) . ?
P1 C101 1.607(8) . ?
P1 C7 1.823(6) . ?
P1 C13 1.855(6) . ?
P1 C1 1.942(7) . ?
P2 C20 1.822(6) . ?
P2 C13 1.831(6) . ?
P2 C14 1.835(6) . ?
P11 C37 1.812(6) . ?
P11 C43 1.824(5) . ?
P11 C31 1.832(6) . ?
P12 C44 1.822(7) . ?
P12 C50 1.844(7) . ?
P12 C43 1.854(6) . ?
N2 N21 1.165(6) . ?
N21 N31 1.183(6) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C7 C8 1.384(11) . ?
C7 C12 1.391(13) . ?
C8 C9 1.396(10) . ?
C9 C10 1.365(18) . ?
C10 C11 1.37(2) . ?
C11 C12 1.409(13) . ?
C14 C19 1.361(10) . ?
C14 C15 1.368(9) . ?
C15 C16 1.364(10) . ?
C16 C17 1.359(12) . ?
C17 C18 1.388(14) . ?
C18 C19 1.371(13) . ?
C20 C25 1.368(9) . ?
C20 C21 1.414(10) . ?
C21 C22 1.394(9) . ?
C22 C23 1.341(13) . ?
C23 C24 1.351(14) . ?
C24 C25 1.411(10) . ?
C31 C36 1.378(9) . ?
C31 C32 1.384(9) . ?
C32 C33 1.381(9) . ?
C33 C34 1.375(13) . ?
C34 C35 1.356(13) . ?
C35 C36 1.390(10) . ?
C37 C42 1.397(8) . ?
C37 C38 1.401(8) . ?
C38 C39 1.394(9) . ?
C39 C40 1.389(9) . ?
C40 C41 1.378(9) . ?
C41 C42 1.387(9) . ?
C44 C45 1.369(12) . ?
C44 C49 1.415(11) . ?
C45 C46 1.390(12) . ?
C46 C47 1.362(19) . ?
C47 C48 1.37(2) . ?
C48 C49 1.403(16) . ?
C50 C55 1.299(11) . ?
C50 C51 1.463(16) . ?
C51 C52 1.363(15) . ?
C52 C53 1.32(2) . ?
C53 C54 1.225(17) . ?
C54 C55 1.476(13) . ?
C301 N302 1.05(3) . ?
N401 C402 1.26(3) . ?

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
N31 Zn1 N31 103.69(12) 5 3_655 ?
N31 Zn1 N31 121.8(3) 5 7_545 ?
N31 Zn1 N31 103.69(12) 3_655 7_545 ?
N31 Zn1 N31 103.69(12) 5 . ?
N31 Zn1 N31 121.8(3) 3_655 . ?
N31 Zn1 N31 103.69(12) 7_545 . ?
N302 Cu1 N2 97.4(8) 5 . ?
N302 Cu1 P1 115.0(8) 5 . ?
N2 Cu1 P1 109.15(13) . . ?
N302 Cu1 P11 112.2(7) 5 . ?
N2 Cu1 P11 103.94(13) . . ?
P1 Cu1 P11 116.64(6) . . ?
N401 Cu2 N2 100.4(6) . . ?
C301 Cu2 N2 94.6(8) . . ?
N401 Cu2 P2 110.7(5) . . ?
C301 Cu2 P2 112.3(7) . . ?
N2 Cu2 P2 101.75(13) . . ?
N401 Cu2 P12 114.4(5) . . ?
C301 Cu2 P12 117.2(7) . . ?
N2 Cu2 P12 112.11(13) . . ?
P2 Cu2 P12 115.64(6) . . ?
C101 P1 C7 98.2(6) . . ?
C101 P1 C13 101.8(6) . . ?
C7 P1 C13 102.0(3) . . ?
C7 P1 C1 103.0(4) . . ?
C13 P1 C1 110.4(4) . . ?
C101 P1 Cu1 121.4(4) . . ?
C7 P1 Cu1 111.5(3) . . ?
C13 P1 Cu1 118.4(2) . . ?
C1 P1 Cu1 110.1(4) . . ?
C20 P2 C13 105.3(3) . . ?
C20 P2 C14 100.7(3) . . ?
C13 P2 C14 104.6(4) . . ?
C20 P2 Cu2 109.4(2) . . ?
C13 P2 Cu2 116.4(2) . . ?
C14 P2 Cu2 118.5(2) . . ?
C37 P11 C43 103.2(3) . . ?
C37 P11 C31 99.8(2) . . ?
C43 P11 C31 104.9(3) . . ?
C37 P11 Cu1 117.78(18) . . ?
C43 P11 Cu1 115.84(18) . . ?
C31 P11 Cu1 113.3(2) . . ?
C44 P12 C50 102.8(3) . . ?
C44 P12 C43 104.2(3) . . ?
C50 P12 C43 101.6(3) . . ?
C44 P12 Cu2 115.2(3) . . ?
C50 P12 Cu2 113.2(2) . . ?
C43 P12 Cu2 117.96(18) . . ?
N21 N2 Cu1 127.0(4) . . ?
N21 N2 Cu2 133.4(4) . . ?
Cu1 N2 Cu2 99.62(19) . . ?
N2 N21 N31 177.2(5) . . ?
N21 N31 Zn1 122.3(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 122.8(5) . . ?
C6 C1 P1 117.1(5) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 P1 121.4(7) . . ?
C106 C101 P1 118.6(7) . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C8 C7 C12 120.2(7) . . ?
C8 C7 P1 117.6(6) . . ?
C12 C7 P1 122.1(7) . . ?
C7 C8 C9 119.6(9) . . ?
C10 C9 C8 120.7(11) . . ?
C9 C10 C11 120.0(8) . . ?
C10 C11 C12 120.9(11) . . ?
C7 C12 C11 118.6(12) . . ?
P2 C13 P1 112.3(3) . . ?
C19 C14 C15 118.4(7) . . ?
C19 C14 P2 120.9(6) . . ?
C15 C14 P2 120.6(5) . . ?
C16 C15 C14 121.6(7) . . ?
C17 C16 C15 119.8(8) . . ?
C16 C17 C18 119.6(8) . . ?
C19 C18 C17 119.3(8) . . ?
C14 C19 C18 121.3(8) . . ?
C25 C20 C21 118.2(6) . . ?
C25 C20 P2 127.2(6) . . ?
C21 C20 P2 114.7(5) . . ?
C22 C21 C20 119.9(7) . . ?
C23 C22 C21 121.1(8) . . ?
C22 C23 C24 119.9(7) . . ?
C23 C24 C25 121.3(8) . . ?
C20 C25 C24 119.7(8) . . ?
C36 C31 C32 119.0(6) . . ?
C36 C31 P11 124.4(5) . . ?
C32 C31 P11 116.6(4) . . ?
C33 C32 C31 120.8(7) . . ?
C34 C33 C32 119.5(8) . . ?
C35 C34 C33 120.3(7) . . ?
C34 C35 C36 120.7(7) . . ?
C31 C36 C35 119.8(7) . . ?
C42 C37 C38 119.5(5) . . ?
C42 C37 P11 119.4(4) . . ?
C38 C37 P11 121.1(4) . . ?
C39 C38 C37 120.3(6) . . ?
C40 C39 C38 119.6(5) . . ?
C41 C40 C39 120.0(6) . . ?
C40 C41 C42 121.2(6) . . ?
C41 C42 C37 119.3(5) . . ?
P11 C43 P12 111.2(3) . . ?
C45 C44 C49 118.7(8) . . ?
C45 C44 P12 120.4(6) . . ?
C49 C44 P12 120.9(7) . . ?
C44 C45 C46 121.7(9) . . ?
C47 C46 C45 120.0(13) . . ?
C46 C47 C48 119.9(11) . . ?
C47 C48 C49 121.4(12) . . ?
C48 C49 C44 118.4(12) . . ?
C55 C50 C51 115.1(9) . . ?
C55 C50 P12 122.7(8) . . ?
C51 C50 P12 122.1(6) . . ?
C52 C51 C50 117.5(13) . . ?
C53 C52 C51 124.5(17) . . ?
C54 C53 C52 119.6(11) . . ?
C53 C54 C55 121.3(10) . . ?
C50 C55 C54 121.7(10) . . ?
N302 C301 Cu2 170(3) . . ?
C301 N302 Cu1 163(3) . 7_545 ?
C402 N401 Cu2 168(2) . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_import_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2081507'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_import              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT080_import              
;
PROBLEM: Maximum Shift/Error ............................       0.68 Why ?
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT201_import              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         53 Report
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT203_import              
;
PROBLEM: Negative Isotropic ADP for C100      ...........     -0.001 Report
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT601_import              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        284 Ang**3
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT971_import              
;
PROBLEM: Check Calcd Resid. Dens.  1.91A   From N201            3.82 eA-3
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_RINTA01_import              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT020_import              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.181 Report
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT082_import              
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT084_import              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT097_import              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.05 eA-3
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT220_import              
;
PROBLEM: NonSolvent   Resd 1  N   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT341_import              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02979 Ang.
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
_vrf_PLAT971_import_2            
;
PROBLEM: Check Calcd Resid. Dens.  1.80A   From N201            3.35 eA-3
RESPONSE: Concerning the derivative E, single crystals of E were always obtained as extremely tiny needles. Despite several attempts performed on single crystal batches from different preparations, diffraction pattern were extremely weak. Yet, unit cell determination measurements always revealed the same parameters, giving confidence in the homogeneity of the bulk polycrystalline batches afforded by these syntheses. In one case only, one single crystal presented a diffraction pattern of sufficient intensity and quality to allow a measurement to be performed.  Yet, it was not to collect a data set to allow to proceed to a X-ray crystal structure resolution of sufficient quality. Therefore, only a structural model for the gross molecular structure of E can be supplied from this measurement, but the metric data cannot be analysed in detail.  It results of this for the derivative E that final agreement (R) factors were determinate with modest values (Table S1) and several ALERTs level B appear in the checkcif reports. Only heavy atoms (phosphorus and copper) where treated with anisotropic displacement parameters and the other atoms of this 1D-CP were refined with isotropic displacement parameters. Yet, gross structural parameters observed in the structural model established for E are in full agreement with those determined for related compounds for which X-ray crystal structure determination could be satisfactory performed. This gives strong confidence about the pertinence of the structural model determined for the 1D-CP E 
;
# Added during the CSD deposition process: Friday 30 April 2021 09:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H44 Cl0 Cu2 N4 P4'
_chemical_formula_sum            'C51 H44 Cl0 Cu2 N4 P4'
_chemical_formula_weight         963.86

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'
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.838(2)
_cell_length_b                   14.184(2)
_cell_length_c                   14.771(2)
_cell_angle_alpha                74.249(5)
_cell_angle_beta                 81.760(5)
_cell_angle_gamma                72.726(5)
_cell_volume                     2466.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8183
_cell_measurement_theta_min      2.5640
_cell_measurement_theta_max      27.6088

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45998
_diffrn_reflns_av_unetI/netI     0.1867
_diffrn_reflns_av_R_equivalents  0.1805
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10994
_reflns_number_gt                5483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²+125.1854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10994
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2614
_refine_ls_R_factor_gt           0.1915
_refine_ls_wR_factor_ref         0.4501
_refine_ls_wR_factor_gt          0.4194
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.678
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.02002(15) 0.09404(14) 0.83014(12) 0.0174(5) Uani 1 1 d . . . . .
Cu2 Cu 0.01039(15) 0.10368(14) 0.61070(12) 0.0181(5) Uani 1 1 d . . . . .
P1 P 0.1885(3) 0.1137(3) 0.7987(3) 0.0163(8) Uani 1 1 d . . . . .
P2 P 0.1839(3) 0.1152(3) 0.5930(3) 0.0186(8) Uani 1 1 d . . . . .
P11 P -0.1181(3) 0.2379(3) 0.8071(3) 0.0179(8) Uani 1 1 d . . . . .
P12 P -0.1200(3) 0.2502(3) 0.5983(3) 0.0181(8) Uani 1 1 d . . . . .
N200 N -0.006104 0.008766 0.744901 0.022(3) Uiso 1 1 d . . . . .
N201 N -0.019711 -0.079669 0.762568 0.049(4) Uiso 1 1 d . . . . .
N202 N -0.029716 -0.148746 0.774892 0.115(10) Uiso 1 1 d . . . . .
C1 C 0.3014(12) 0.0009(11) 0.8267(10) 0.020(3) Uiso 1 1 d . . . . .
C2 C 0.2800(15) -0.0937(13) 0.8572(12) 0.031(4) Uiso 1 1 d . . . . .
H2 H 0.209057 -0.099911 0.863556 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3709(18) -0.1803(17) 0.8783(15) 0.048(5) Uiso 1 1 d . . . . .
H3 H 0.358383 -0.244263 0.898478 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4726(19) -0.1740(17) 0.8706(15) 0.049(5) Uiso 1 1 d . . . . .
H4 H 0.529838 -0.233036 0.883672 0.059 Uiso 1 1 calc R U . . .
C5 C 0.4942(17) -0.0807(14) 0.8434(13) 0.039(4) Uiso 1 1 d . . . . .
H5 H 0.565757 -0.076692 0.840112 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4113(14) 0.0061(13) 0.8213(11) 0.027(4) Uiso 1 1 d . . . . .
H6 H 0.426476 0.069041 0.802570 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2134(13) 0.1951(12) 0.8631(11) 0.024(3) Uiso 1 1 d . . . . .
C8 C 0.1952(16) 0.1656(15) 0.9597(14) 0.041(4) Uiso 1 1 d . . . . .
H8 H 0.172565 0.106873 0.986369 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2103(17) 0.2231(16) 1.0184(16) 0.047(5) Uiso 1 1 d . . . . .
H9 H 0.195478 0.203762 1.083191 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2466(16) 0.3068(15) 0.9801(14) 0.042(5) Uiso 1 1 d . . . . .
H10 H 0.260451 0.342423 1.019311 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2634(16) 0.3401(15) 0.8831(13) 0.038(4) Uiso 1 1 d . . . . .
H11 H 0.283885 0.399916 0.856896 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2491(13) 0.2826(12) 0.8261(12) 0.027(4) Uiso 1 1 d . . . . .
H12 H 0.263779 0.302882 0.761320 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2239(12) 0.1719(10) 0.6732(9) 0.015(3) Uiso 1 1 d . . . . .
H13A H 0.187662 0.244211 0.659015 0.018 Uiso 1 1 calc R U . . .
H13B H 0.302109 0.163561 0.663946 0.018 Uiso 1 1 calc R U . . .
C14 C 0.2864(13) -0.0077(12) 0.6018(11) 0.025(3) Uiso 1 1 d . . . . .
C15 C 0.3969(16) -0.0165(15) 0.5938(13) 0.038(4) Uiso 1 1 d . . . . .
H15 H 0.422602 0.040851 0.580757 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4702(17) -0.1146(15) 0.6060(13) 0.040(4) Uiso 1 1 d . . . . .
H16 H 0.544915 -0.122250 0.604323 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4336(17) -0.1969(16) 0.6198(14) 0.044(5) Uiso 1 1 d . . . . .
H17 H 0.483347 -0.260673 0.625454 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3234(18) -0.1885(16) 0.6257(15) 0.047(5) Uiso 1 1 d . . . . .
H18 H 0.298843 -0.246169 0.635464 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2501(14) -0.0945(12) 0.6173(11) 0.026(3) Uiso 1 1 d . . . . .
H19 H 0.175484 -0.088596 0.621855 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2204(13) 0.1907(12) 0.4786(11) 0.022(3) Uiso 1 1 d . . . . .
C21 C 0.2065(17) 0.1593(16) 0.4009(14) 0.043(5) Uiso 1 1 d . . . . .
H21 H 0.182735 0.101277 0.410149 0.052 Uiso 1 1 calc R U . . .
C22 C 0.228(2) 0.2143(19) 0.3071(18) 0.061(6) Uiso 1 1 d . . . . .
H22 H 0.219343 0.193115 0.254957 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2618(19) 0.2989(18) 0.2972(17) 0.057(6) Uiso 1 1 d . . . . .
H23 H 0.276998 0.335199 0.236540 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2752(18) 0.3348(17) 0.3744(15) 0.050(5) Uiso 1 1 d . . . . .
H24 H 0.297833 0.393450 0.365006 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2536(15) 0.2798(14) 0.4636(13) 0.036(4) Uiso 1 1 d . . . . .
H25 H 0.261207 0.302171 0.515343 0.043 Uiso 1 1 calc R U . . .
C31 C -0.1176(14) 0.3212(12) 0.8801(12) 0.027(4) Uiso 1 1 d . . . . .
C32 C -0.1117(18) 0.2780(17) 0.9776(15) 0.049(5) Uiso 1 1 d . . . . .
H32 H -0.110838 0.209968 1.000849 0.059 Uiso 1 1 calc R U . . .
C33 C -0.1070(19) 0.3337(18) 1.0396(17) 0.057(6) Uiso 1 1 d . . . . .
H33 H -0.103096 0.303554 1.103756 0.068 Uiso 1 1 calc R U . . .
C34 C -0.1083(18) 0.4344(17) 1.0052(16) 0.050(5) Uiso 1 1 d . . . . .
H34 H -0.106094 0.473285 1.046084 0.061 Uiso 1 1 calc R U . . .
C35 C -0.1130(18) 0.4780(17) 0.9077(15) 0.050(5) Uiso 1 1 d . . . . .
H35 H -0.111948 0.545557 0.884642 0.060 Uiso 1 1 calc R U . . .
C36 C -0.1191(15) 0.4242(14) 0.8465(13) 0.035(4) Uiso 1 1 d . . . . .
H36 H -0.124336 0.455280 0.782619 0.042 Uiso 1 1 calc R U . . .
C37 C -0.2536(12) 0.2150(11) 0.8383(10) 0.020(3) Uiso 1 1 d . . . . .
C38 C -0.2593(13) 0.1142(11) 0.8746(10) 0.021(3) Uiso 1 1 d . . . . .
H38 H -0.195823 0.060651 0.879355 0.025 Uiso 1 1 calc R U . . .
C39 C -0.3602(16) 0.0952(15) 0.9031(13) 0.038(4) Uiso 1 1 d . . . . .
H39 H -0.365093 0.028925 0.928159 0.046 Uiso 1 1 calc R U . . .
C40 C -0.4537(18) 0.1760(15) 0.8940(14) 0.045(5) Uiso 1 1 d . . . . .
H40 H -0.521465 0.163154 0.913150 0.054 Uiso 1 1 calc R U . . .
C41 C -0.4488(19) 0.2720(17) 0.8583(15) 0.052(5) Uiso 1 1 d . . . . .
H41 H -0.513283 0.324391 0.852014 0.062 Uiso 1 1 calc R U . . .
C42 C -0.3508(17) 0.2947(16) 0.8307(15) 0.045(5) Uiso 1 1 d . . . . .
H42 H -0.348475 0.361949 0.807280 0.054 Uiso 1 1 calc R U . . .
C43 C -0.1302(12) 0.3229(11) 0.6879(10) 0.019(3) Uiso 1 1 d . . . . .
H43A H -0.072602 0.357150 0.673939 0.023 Uiso 1 1 calc R U . . .
H43B H -0.199873 0.374257 0.685378 0.023 Uiso 1 1 calc R U . . .
C44 C -0.2612(13) 0.2448(12) 0.6013(11) 0.022(3) Uiso 1 1 d . . . . .
C45 C -0.2809(17) 0.1492(15) 0.6278(14) 0.040(4) Uiso 1 1 d . . . . .
H45 H -0.224418 0.089640 0.640543 0.048 Uiso 1 1 calc R U . . .
C46 C -0.3904(19) 0.1477(18) 0.6343(16) 0.056(6) Uiso 1 1 d . . . . .
H46 H -0.406674 0.085444 0.656956 0.067 Uiso 1 1 calc R U . . .
C47 C -0.471(2) 0.230(2) 0.6101(19) 0.070(7) Uiso 1 1 d . . . . .
H47 H -0.541598 0.223072 0.614552 0.084 Uiso 1 1 calc R U . . .
C48 C -0.454(2) 0.327(2) 0.5775(18) 0.067(7) Uiso 1 1 d . . . . .
H48 H -0.511620 0.385254 0.559901 0.080 Uiso 1 1 calc R U . . .
C49 C -0.3458(18) 0.3335(17) 0.5729(16) 0.051(5) Uiso 1 1 d . . . . .
H49 H -0.330312 0.396169 0.551003 0.062 Uiso 1 1 calc R U . . .
C50 C -0.1060(13) 0.3416(12) 0.4869(11) 0.025(3) Uiso 1 1 d . . . . .
C51 C -0.1157(15) 0.4451(14) 0.4791(13) 0.037(4) Uiso 1 1 d . . . . .
H51 H -0.130129 0.470965 0.532474 0.045 Uiso 1 1 calc R U . . .
C52 C -0.1031(17) 0.5087(16) 0.3889(14) 0.044(5) Uiso 1 1 d . . . . .
H52 H -0.109053 0.577188 0.382265 0.053 Uiso 1 1 calc R U . . .
C53 C -0.0824(19) 0.4700(18) 0.3126(17) 0.056(6) Uiso 1 1 d . . . . .
H53 H -0.077120 0.513449 0.253363 0.068 Uiso 1 1 calc R U . . .
C54 C -0.0689(17) 0.3698(16) 0.3185(15) 0.047(5) Uiso 1 1 d . . . . .
H54 H -0.052396 0.344809 0.264606 0.057 Uiso 1 1 calc R U . . .
C55 C -0.0803(16) 0.3049(15) 0.4076(13) 0.040(4) Uiso 1 1 d . . . . .
H55 H -0.070309 0.235956 0.412789 0.047 Uiso 1 1 calc R U . . .
C100 C 0.003848 0.016723 0.962680 -0.001(10) Uiso 0.5 1 d . . P A 1
N100 N 0.000070 0.025028 0.524243 0.008(17) Uiso 0.5 1 d . . P B 1
N101 N 0.003848 0.016723 0.962680 0.05(2) Uiso 0.5 1 d . . P A 2
C101 C 0.000070 0.025028 0.524243 0.03(4) Uiso 0.5 1 d . . 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
Cu1 N101 1.9828(18) . ?
Cu1 C100 1.9828(18) . ?
Cu1 N200 2.0856(18) . ?
Cu1 P1 2.230(4) . ?
Cu1 P11 2.252(5) . ?
Cu2 C101 1.9501(17) . ?
Cu2 N100 1.9501(17) . ?
Cu2 N200 2.0944(19) . ?
Cu2 P12 2.229(5) . ?
Cu2 P2 2.255(4) . ?
P1 C7 1.801(16) . ?
P1 C1 1.808(15) . ?
P1 C13 1.864(14) . ?
P2 C13 1.801(14) . ?
P2 C20 1.819(16) . ?
P2 C14 1.831(17) . ?
P11 C31 1.805(17) . ?
P11 C37 1.835(15) . ?
P11 C43 1.841(15) . ?
P12 C50 1.820(16) . ?
P12 C44 1.832(16) . ?
P12 C43 1.855(15) . ?
N200 N201 1.2694(4) . ?
N201 N202 0.9904(3) . ?
C1 C2 1.39(2) . ?
C1 C6 1.42(2) . ?
C2 C3 1.42(3) . ?
C3 C4 1.32(3) . ?
C4 C5 1.37(3) . ?
C5 C6 1.36(2) . ?
C7 C8 1.38(2) . ?
C7 C12 1.40(2) . ?
C8 C9 1.41(3) . ?
C9 C10 1.35(3) . ?
C10 C11 1.39(3) . ?
C11 C12 1.38(2) . ?
C14 C15 1.38(2) . ?
C14 C19 1.40(2) . ?
C15 C16 1.41(3) . ?
C16 C17 1.34(3) . ?
C17 C18 1.38(3) . ?
C18 C19 1.37(3) . ?
C20 C21 1.39(2) . ?
C20 C25 1.40(2) . ?
C21 C22 1.43(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.42(3) . ?
C24 C25 1.37(3) . ?
C31 C36 1.40(2) . ?
C31 C32 1.41(3) . ?
C32 C33 1.38(3) . ?
C33 C34 1.38(3) . ?
C34 C35 1.41(3) . ?
C35 C36 1.35(3) . ?
C37 C38 1.40(2) . ?
C37 C42 1.41(3) . ?
C38 C39 1.38(2) . ?
C39 C40 1.39(3) . ?
C40 C41 1.34(3) . ?
C41 C42 1.37(3) . ?
C44 C45 1.39(2) . ?
C44 C49 1.40(3) . ?
C45 C46 1.40(3) . ?
C46 C47 1.31(3) . ?
C47 C48 1.41(3) . ?
C48 C49 1.41(3) . ?
C50 C55 1.37(2) . ?
C50 C51 1.41(2) . ?
C51 C52 1.41(3) . ?
C52 C53 1.34(3) . ?
C53 C54 1.36(3) . ?
C54 C55 1.40(3) . ?
C100 C100 1.0785(3) 2_557 ?
N100 N100 1.1376(3) 2_556 ?

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
N101 Cu1 N200 107.01(8) . . ?
C100 Cu1 N200 107.01(8) . . ?
N101 Cu1 P1 109.55(12) . . ?
C100 Cu1 P1 109.55(12) . . ?
N200 Cu1 P1 110.02(12) . . ?
N101 Cu1 P11 108.09(12) . . ?
C100 Cu1 P11 108.09(12) . . ?
N200 Cu1 P11 105.57(12) . . ?
P1 Cu1 P11 116.18(16) . . ?
C101 Cu2 N200 104.33(8) . . ?
N100 Cu2 N200 104.33(8) . . ?
C101 Cu2 P12 113.67(13) . . ?
N100 Cu2 P12 113.67(13) . . ?
N200 Cu2 P12 109.44(13) . . ?
C101 Cu2 P2 106.77(13) . . ?
N100 Cu2 P2 106.77(13) . . ?
N200 Cu2 P2 105.81(12) . . ?
P12 Cu2 P2 115.92(16) . . ?
C7 P1 C1 102.6(7) . . ?
C7 P1 C13 104.2(7) . . ?
C1 P1 C13 102.9(7) . . ?
C7 P1 Cu1 112.5(5) . . ?
C1 P1 Cu1 117.4(5) . . ?
C13 P1 Cu1 115.5(5) . . ?
C13 P2 C20 102.2(7) . . ?
C13 P2 C14 104.4(7) . . ?
C20 P2 C14 103.3(7) . . ?
C13 P2 Cu2 117.5(5) . . ?
C20 P2 Cu2 114.2(5) . . ?
C14 P2 Cu2 113.5(5) . . ?
C31 P11 C37 102.6(7) . . ?
C31 P11 C43 103.4(7) . . ?
C37 P11 C43 103.8(7) . . ?
C31 P11 Cu1 113.6(6) . . ?
C37 P11 Cu1 113.3(5) . . ?
C43 P11 Cu1 118.4(5) . . ?
C50 P12 C44 102.5(7) . . ?
C50 P12 C43 103.5(7) . . ?
C44 P12 C43 101.8(7) . . ?
C50 P12 Cu2 112.6(5) . . ?
C44 P12 Cu2 116.9(5) . . ?
C43 P12 Cu2 117.4(5) . . ?
N201 N200 Cu1 132.74(5) . . ?
N201 N200 Cu2 126.03(5) . . ?
Cu1 N200 Cu2 101.01(7) . . ?
N202 N201 N200 178.723(2) . . ?
C2 C1 C6 119.0(15) . . ?
C2 C1 P1 119.0(12) . . ?
C6 C1 P1 122.0(12) . . ?
C1 C2 C3 117.2(17) . . ?
C4 C3 C2 123(2) . . ?
C3 C4 C5 120(2) . . ?
C6 C5 C4 120.3(19) . . ?
C5 C6 C1 120.3(16) . . ?
C8 C7 C12 117.7(16) . . ?
C8 C7 P1 115.0(13) . . ?
C12 C7 P1 127.3(12) . . ?
C7 C8 C9 120.9(18) . . ?
C10 C9 C8 120(2) . . ?
C9 C10 C11 121(2) . . ?
C12 C11 C10 118.8(18) . . ?
C11 C12 C7 121.9(16) . . ?
P2 C13 P1 112.1(7) . . ?
C15 C14 C19 119.6(16) . . ?
C15 C14 P2 122.2(13) . . ?
C19 C14 P2 118.2(13) . . ?
C14 C15 C16 118.5(18) . . ?
C17 C16 C15 120.8(19) . . ?
C16 C17 C18 121(2) . . ?
C19 C18 C17 119(2) . . ?
C18 C19 C14 120.5(17) . . ?
C21 C20 C25 118.8(16) . . ?
C21 C20 P2 115.8(13) . . ?
C25 C20 P2 125.3(13) . . ?
C20 C21 C22 121.3(19) . . ?
C23 C22 C21 117(2) . . ?
C22 C23 C24 124(2) . . ?
C25 C24 C23 118(2) . . ?
C24 C25 C20 121.6(18) . . ?
C36 C31 C32 118.1(17) . . ?
C36 C31 P11 124.9(13) . . ?
C32 C31 P11 117.0(14) . . ?
C33 C32 C31 122(2) . . ?
C34 C33 C32 119(2) . . ?
C33 C34 C35 119(2) . . ?
C36 C35 C34 122(2) . . ?
C35 C36 C31 119.6(18) . . ?
C38 C37 C42 119.3(15) . . ?
C38 C37 P11 118.3(11) . . ?
C42 C37 P11 122.4(13) . . ?
C39 C38 C37 119.4(15) . . ?
C38 C39 C40 119.3(18) . . ?
C41 C40 C39 121(2) . . ?
C40 C41 C42 121(2) . . ?
C41 C42 C37 119.2(19) . . ?
P11 C43 P12 110.9(7) . . ?
C45 C44 C49 121.1(17) . . ?
C45 C44 P12 117.8(13) . . ?
C49 C44 P12 121.0(14) . . ?
C44 C45 C46 116.5(19) . . ?
C47 C46 C45 123(2) . . ?
C46 C47 C48 122(3) . . ?
C49 C48 C47 117(3) . . ?
C44 C49 C48 120(2) . . ?
C55 C50 C51 119.3(16) . . ?
C55 C50 P12 116.8(13) . . ?
C51 C50 P12 123.9(13) . . ?
C50 C51 C52 118.8(17) . . ?
C53 C52 C51 120(2) . . ?
C52 C53 C54 123(2) . . ?
C53 C54 C55 119(2) . . ?
C50 C55 C54 120.8(18) . . ?
C100 C100 Cu1 172.44(5) 2_557 . ?
N100 N100 Cu2 175.76(6) 2_556 . ?

_refine_diff_density_max         4.050
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.238

####################################################################### 
# 
# 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_import_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2081510'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_import              
;
PROBLEM: Atom N201            has ADP max/min Ratio .....        5.5 prolat
RESPONSE: the central nitrogen atoms of the two DCM ligands (namely N(201) and N(451)) are found with high anisotropy parameters inducing thermal ellipsoids excessively extended in a direction perpendicular to the mean plane of the octametallic metallacyccle sub-unit of D. This is very likely the result of a statistic delocalisation of these atoms (and the coordinated DCM ligands) inside the metallacyccle sub-unit of D. Yet, a modelling of this delocalisation was not possible, leading to unstable refinement cycles. Therefore, these DCM ligands were modelled in an average orientation which induces at the level of the N(201) and N(451) atoms these high anisotropy parameters  that are associated with an ALERT A and an ALERT B in the checkcif report of D. In addition, equal relative occupancies for the C and N atoms have been modelled at the atomic position determined for the all the cyano ligands, atoms which have been refined with isotropic displacement parameters.
;
_vrf_PLAT602_import              
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: The included dichloromethane solvent molecules were found to be highly disordered and a correct modelling of the disorder of these solvent molecules was not always possible leading to rather high anisotropic displacement parameters for some of their atoms. We have therefore proceeded to a ?squeeze? treatment[S8] in order to remove the scattering contribution of these molecules which cannot be satisfactorily modelled 
;
_vrf_PLAT213_import_2            
;
PROBLEM: Atom N451            has ADP max/min Ratio .....        4.6 prolat
RESPONSE: the central nitrogen atoms of the two DCM ligands (namely N(201) and N(451)) are found with high anisotropy parameters inducing thermal ellipsoids excessively extended in a direction perpendicular to the mean plane of the octametallic metallacyccle sub-unit of D. This is very likely the result of a statistic delocalisation of these atoms (and the coordinated DCM ligands) inside the metallacyccle sub-unit of D. Yet, a modelling of this delocalisation was not possible, leading to unstable refinement cycles. Therefore, these DCM ligands were modelled in an average orientation which induces at the level of the N(201) and N(451) atoms these high anisotropy parameters  that are associated with an ALERT A and an ALERT B in the checkcif report of D. In addition, equal relative occupancies for the C and N atoms have been modelled at the atomic position determined for the all the cyano ligands, atoms which have been refined with isotropic displacement parameters.
;
# Added during the CSD deposition process: Friday 30 April 2021 09:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C208 H176 Cl0 Cu8 F12 N10 P18'
_chemical_formula_sum            'C208 H176 Cl0 Cu8 F12 N10 P18'
_chemical_formula_weight         4109.36

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   26.213(2)
_cell_length_b                   24.552(2)
_cell_length_c                   35.205(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.646(3)
_cell_angle_gamma                90
_cell_volume                     22108(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.43

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             8416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.943
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86041
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             25271
_reflns_number_gt                18680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+25.1882P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25271
_refine_ls_number_parameters     1140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45422(2) 0.50320(2) 0.17917(2) 0.01846(8) Uani 1 1 d . . . . .
Cu2 Cu 0.44699(2) 0.38405(2) 0.12809(2) 0.01613(7) Uani 1 1 d . . . . .
Cu3 Cu 0.48085(2) 0.17958(2) 0.12594(2) 0.01720(8) Uani 1 1 d . . . . .
Cu4 Cu 0.50751(2) 0.06235(2) 0.17987(2) 0.02191(8) Uani 1 1 d . . . . .
P1 P 0.49583(3) 0.53611(3) 0.13412(2) 0.01470(13) Uani 1 1 d . . . . .
P2 P 0.47930(3) 0.43061(3) 0.08421(2) 0.01588(13) Uani 1 1 d . . . . .
P11 P 0.36581(3) 0.49818(3) 0.16782(2) 0.01759(14) Uani 1 1 d . . . . .
P12 P 0.35977(3) 0.39247(3) 0.12130(2) 0.01605(13) Uani 1 1 d . . . . .
P21 P 0.56469(3) 0.17525(3) 0.11877(2) 0.01729(14) Uani 1 1 d . . . . .
P22 P 0.58847(3) 0.06989(3) 0.16691(2) 0.01957(14) Uani 1 1 d . . . . .
P31 P 0.41785(3) 0.12896(3) 0.08832(2) 0.01629(14) Uani 1 1 d . . . . .
P32 P 0.44739(3) 0.02137(3) 0.13298(2) 0.01603(13) Uani 1 1 d . . . . .
C500 C 0.5045(5) 0.0497(5) 0.2327(4) 0.026(4) Uiso 0.56(3) 1 d . . P A 1
N500 N 0.4874(3) 0.5172(3) 0.2343(2) 0.013(3) Uiso 0.56(3) 1 d . . P A 1
N550 N 0.5005(5) 0.0498(5) 0.2354(3) 0.013(3) Uiso 0.44(3) 1 d . . P A 2
C550 C 0.4920(6) 0.5130(6) 0.2332(4) 0.021(5) Uiso 0.44(3) 1 d . . P A 2
C501 C 0.4633(6) 0.3074(6) 0.1250(4) 0.028(5) Uiso 0.55(3) 1 d . . P B 1
N501 N 0.4635(4) 0.2569(4) 0.1223(3) 0.016(3) Uiso 0.55(3) 1 d . . P B 1
N551 N 0.4585(5) 0.3041(5) 0.1244(3) 0.009(3) Uiso 0.45(3) 1 d . . P B 2
C551 C 0.4665(5) 0.2613(6) 0.1262(4) 0.020(4) Uiso 0.45(3) 1 d . . P B 2
N200 N 0.48166(10) 0.40386(11) 0.18500(7) 0.0298(6) Uani 1 1 d . . . . .
N201 N 0.500000 0.3656(2) 0.250000 0.136(4) Uani 1 2 d S T P . .
C200 C 0.49106(16) 0.38836(12) 0.21642(9) 0.0388(9) Uani 1 1 d . . . . .
N300 N 0.48463(11) 0.16100(11) 0.18474(7) 0.0297(6) Uani 1 1 d . . . . .
C452 C 0.49186(19) 0.17566(12) 0.21648(10) 0.0465(10) Uani 1 1 d . . . . .
N451 N 0.500000 0.1971(2) 0.250000 0.159(5) Uani 1 2 d S T P . .
C1 C 0.48222(11) 0.60812(10) 0.12185(8) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.50235(13) 0.63430(12) 0.09361(9) 0.0296(7) Uani 1 1 d . . . . .
H2 H 0.524176 0.615489 0.080600 0.036 Uiso 1 1 calc R U . . .
C3 C 0.49022(15) 0.68854(13) 0.08450(11) 0.0405(9) Uani 1 1 d . . . . .
H3 H 0.503243 0.705636 0.065033 0.049 Uiso 1 1 calc R U . . .
C4 C 0.45909(15) 0.71679(13) 0.10421(13) 0.0456(9) Uani 1 1 d . . . . .
H4 H 0.450994 0.753091 0.098173 0.055 Uiso 1 1 calc R U . . .
C5 C 0.43990(17) 0.69143(14) 0.13286(13) 0.0499(10) Uani 1 1 d . . . . .
H5 H 0.418999 0.710680 0.146390 0.060 Uiso 1 1 calc R U . . .
C6 C 0.45154(15) 0.63730(12) 0.14170(11) 0.0379(8) Uani 1 1 d . . . . .
H6 H 0.438497 0.620462 0.161259 0.046 Uiso 1 1 calc R U . . .
C7 C 0.56720(10) 0.53832(10) 0.14859(8) 0.0179(5) Uani 1 1 d . . . . .
C8 C 0.60057(12) 0.53062(13) 0.12340(9) 0.0305(7) Uani 1 1 d . . . . .
H8 H 0.586967 0.520803 0.097657 0.037 Uiso 1 1 calc R U . . .
C9 C 0.65408(13) 0.53747(14) 0.13637(10) 0.0342(7) Uani 1 1 d . . . . .
H9 H 0.676118 0.531419 0.119380 0.041 Uiso 1 1 calc R U . . .
C10 C 0.67489(12) 0.55311(12) 0.17408(9) 0.0293(7) Uani 1 1 d . . . . .
H10 H 0.710698 0.558698 0.182366 0.035 Uiso 1 1 calc R U . . .
C11 C 0.64228(13) 0.56044(13) 0.19952(9) 0.0322(7) Uani 1 1 d . . . . .
H11 H 0.656191 0.570447 0.225172 0.039 Uiso 1 1 calc R U . . .
C12 C 0.58890(12) 0.55296(12) 0.18701(8) 0.0255(6) Uani 1 1 d . . . . .
H12 H 0.567245 0.557748 0.204432 0.031 Uiso 1 1 calc R U . . .
C13 C 0.47842(11) 0.50567(10) 0.08514(7) 0.0174(5) Uani 1 1 d . . . . .
H13A H 0.502568 0.519114 0.070011 0.021 Uiso 1 1 calc R U . . .
H13B H 0.443698 0.518005 0.072495 0.021 Uiso 1 1 calc R U . . .
C14 C 0.54663(11) 0.41450(11) 0.08195(8) 0.0213(6) Uani 1 1 d . . . . .
C15 C 0.57848(12) 0.38839(12) 0.11345(9) 0.0299(7) Uani 1 1 d . . . . .
H15 H 0.564970 0.378018 0.134684 0.036 Uiso 1 1 calc R U . . .
C16 C 0.63030(14) 0.37781(15) 0.11324(11) 0.0411(8) Uani 1 1 d . . . . .
H16 H 0.651341 0.359933 0.134236 0.049 Uiso 1 1 calc R U . . .
C17 C 0.65108(14) 0.39367(15) 0.08192(12) 0.0432(9) Uani 1 1 d . . . . .
H17 H 0.686136 0.387273 0.082211 0.052 Uiso 1 1 calc R U . . .
C18 C 0.61925(14) 0.41915(14) 0.05012(11) 0.0375(8) Uani 1 1 d . . . . .
H18 H 0.632818 0.429261 0.028861 0.045 Uiso 1 1 calc R U . . .
C19 C 0.56715(13) 0.42950(12) 0.05012(9) 0.0295(7) Uani 1 1 d . . . . .
H19 H 0.545879 0.446493 0.028806 0.035 Uiso 1 1 calc R U . . .
C20 C 0.44365(11) 0.41484(11) 0.03476(7) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.44380(14) 0.36096(12) 0.02270(9) 0.0340(7) Uani 1 1 d . . . . .
H21 H 0.462723 0.335122 0.039358 0.041 Uiso 1 1 calc R U . . .
C22 C 0.41618(15) 0.34527(13) -0.01374(10) 0.0363(8) Uani 1 1 d . . . . .
H22 H 0.417117 0.309170 -0.021555 0.044 Uiso 1 1 calc R U . . .
C23 C 0.38737(13) 0.38273(13) -0.03842(9) 0.0326(7) Uani 1 1 d . . . . .
H23 H 0.368794 0.372088 -0.062914 0.039 Uiso 1 1 calc R U . . .
C25 C 0.41401(13) 0.45209(12) 0.00950(8) 0.0283(7) Uani 1 1 d . . . . .
H25 H 0.412845 0.488312 0.016987 0.034 Uiso 1 1 calc R U . . .
C31 C 0.33622(12) 0.56593(11) 0.16079(9) 0.0259(6) Uani 1 1 d . . . . .
C32 C 0.35481(15) 0.60422(12) 0.19010(10) 0.0368(8) Uani 1 1 d . . . . .
H32 H 0.378945 0.594054 0.212476 0.044 Uiso 1 1 calc R U . . .
C33 C 0.33653(19) 0.65815(14) 0.18526(13) 0.0526(11) Uani 1 1 d . . . . .
H33 H 0.348424 0.683751 0.204650 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3009(2) 0.67338(15) 0.15183(15) 0.0629(14) Uani 1 1 d . . . . .
H34 H 0.289926 0.709405 0.148449 0.075 Uiso 1 1 calc R U . . .
C35 C 0.28202(18) 0.63585(15) 0.12392(14) 0.0549(11) Uani 1 1 d . . . . .
H35 H 0.257548 0.646234 0.101787 0.066 Uiso 1 1 calc R U . . .
C36 C 0.29905(14) 0.58167(13) 0.12819(10) 0.0375(8) Uani 1 1 d . . . . .
H36 H 0.285422 0.556171 0.109124 0.045 Uiso 1 1 calc R U . . .
C37 C 0.33801(12) 0.47123(11) 0.20729(9) 0.0243(6) Uani 1 1 d . . . . .
C38 C 0.28461(14) 0.47529(14) 0.20642(11) 0.0396(8) Uani 1 1 d . . . . .
H38 H 0.262083 0.491285 0.185270 0.048 Uiso 1 1 calc R U . . .
C39 C 0.26545(18) 0.45512(16) 0.23758(14) 0.0556(13) Uani 1 1 d . . . . .
H39 H 0.229948 0.457700 0.237195 0.067 Uiso 1 1 calc R U . . .
C40 C 0.2986(2) 0.43149(14) 0.26881(14) 0.0576(13) Uani 1 1 d . . . . .
H40 H 0.285163 0.417865 0.289280 0.069 Uiso 1 1 calc R U . . .
C41 C 0.35085(19) 0.42772(13) 0.27025(12) 0.0492(11) Uani 1 1 d . . . . .
H41 H 0.373027 0.412022 0.291713 0.059 Uiso 1 1 calc R U . . .
C42 C 0.37104(15) 0.44766(11) 0.23916(9) 0.0320(7) Uani 1 1 d . . . . .
H42 H 0.406654 0.445029 0.239962 0.038 Uiso 1 1 calc R U . . .
C43 C 0.33216(11) 0.46067(10) 0.12453(8) 0.0200(5) Uani 1 1 d . . . . .
H43A H 0.334464 0.481307 0.101473 0.024 Uiso 1 1 calc R U . . .
H43B H 0.295470 0.457194 0.125078 0.024 Uiso 1 1 calc R U . . .
C44 C 0.33243(11) 0.35044(10) 0.15480(8) 0.0200(6) Uani 1 1 d . . . . .
C46 C 0.34653(14) 0.27931(12) 0.20332(9) 0.0330(7) Uani 1 1 d . . . . .
H46 H 0.368792 0.254743 0.218895 0.040 Uiso 1 1 calc R U . . .
C47 C 0.29429(15) 0.28083(13) 0.20442(10) 0.0356(8) Uani 1 1 d . . . . .
H47 H 0.281568 0.257463 0.220972 0.043 Uiso 1 1 calc R U . . .
C48 C 0.26098(14) 0.31643(14) 0.18136(11) 0.0400(8) Uani 1 1 d . . . . .
H48 H 0.225895 0.317590 0.182515 0.048 Uiso 1 1 calc R U . . .
C49 C 0.36584(12) 0.31430(11) 0.17908(8) 0.0246(6) Uani 1 1 d . . . . .
H49 H 0.401265 0.313816 0.178918 0.030 Uiso 1 1 calc R U . . .
C490 C 0.28003(13) 0.35122(13) 0.15593(10) 0.0325(7) Uani 1 1 d . . . . .
H490 H 0.257320 0.374852 0.139819 0.039 Uiso 1 1 calc R U . . .
C50 C 0.32458(11) 0.36796(11) 0.07382(8) 0.0217(6) Uani 1 1 d . . . . .
C51 C 0.29957(15) 0.40104(14) 0.04434(10) 0.0385(8) Uani 1 1 d . . . . .
H51 H 0.296467 0.438060 0.048945 0.046 Uiso 1 1 calc R U . . .
C52 C 0.27871(16) 0.38000(16) 0.00752(10) 0.0456(9) Uani 1 1 d . . . . .
H52 H 0.262657 0.403282 -0.012366 0.055 Uiso 1 1 calc R U . . .
C53 C 0.28150(15) 0.32591(16) 0.00025(10) 0.0446(9) Uani 1 1 d . . . . .
H53 H 0.265524 0.311818 -0.023955 0.053 Uiso 1 1 calc R U . . .
C54 C 0.30805(17) 0.29231(16) 0.02889(12) 0.0522(10) Uani 1 1 d . . . . .
H54 H 0.311420 0.255471 0.023793 0.063 Uiso 1 1 calc R U . . .
C55 C 0.32997(16) 0.31304(13) 0.06552(10) 0.0418(9) Uani 1 1 d . . . . .
H55 H 0.348423 0.290064 0.084697 0.050 Uiso 1 1 calc R U . . .
C68 C 0.38613(14) 0.43563(14) -0.02684(9) 0.0363(8) Uani 1 1 d . . . . .
H68 H 0.366376 0.460943 -0.043490 0.044 Uiso 1 1 calc R U . . .
C102 C 0.59777(14) 0.16787(13) 0.04672(9) 0.0315(7) Uani 1 1 d . . . . .
H102 H 0.607896 0.132182 0.053282 0.038 Uiso 1 1 calc R U . . .
C103 C 0.60381(16) 0.18974(15) 0.01128(10) 0.0410(8) Uani 1 1 d . . . . .
H103 H 0.617038 0.168062 -0.005975 0.049 Uiso 1 1 calc R U . . .
C104 C 0.59043(15) 0.24284(15) 0.00168(10) 0.0429(9) Uani 1 1 d . . . . .
H104 H 0.595098 0.257295 -0.021741 0.051 Uiso 1 1 calc R U . . .
C105 C 0.56987(15) 0.27478(13) 0.02726(10) 0.0379(8) Uani 1 1 d . . . . .
H105 H 0.560600 0.310731 0.020872 0.045 Uiso 1 1 calc R U . . .
C106 C 0.56312(13) 0.25348(12) 0.06213(9) 0.0313(7) Uani 1 1 d . . . . .
H106 H 0.549457 0.275279 0.079092 0.038 Uiso 1 1 calc R U . . .
C107 C 0.61045(12) 0.21870(11) 0.15216(8) 0.0238(6) Uani 1 1 d . . . . .
C108 C 0.66289(13) 0.22191(14) 0.15126(11) 0.0381(8) Uani 1 1 d . . . . .
H108 H 0.676267 0.199728 0.134362 0.046 Uiso 1 1 calc R U . . .
C109 C 0.69565(14) 0.25805(15) 0.17542(12) 0.0435(9) Uani 1 1 d . . . . .
H109 H 0.730960 0.259590 0.174980 0.052 Uiso 1 1 calc R U . . .
C110 C 0.67581(14) 0.29163(13) 0.20007(10) 0.0374(8) Uani 1 1 d . . . . .
H110 H 0.697727 0.316028 0.216086 0.045 Uiso 1 1 calc R U . . .
C111 C 0.62396(14) 0.28915(12) 0.20102(9) 0.0339(7) Uani 1 1 d . . . . .
H111 H 0.610792 0.311968 0.217660 0.041 Uiso 1 1 calc R U . . .
C112 C 0.59091(13) 0.25288(11) 0.17735(8) 0.0255(6) Uani 1 1 d . . . . .
H112 H 0.555746 0.251307 0.178241 0.031 Uiso 1 1 calc R U . . .
C113 C 0.59578(11) 0.10766(11) 0.12347(8) 0.0214(6) Uani 1 1 d . . . . .
H11A H 0.580747 0.086297 0.100582 0.026 Uiso 1 1 calc R U . . .
H11B H 0.632745 0.112084 0.124166 0.026 Uiso 1 1 calc R U . . .
C114 C 0.63980(12) 0.09754(11) 0.20596(8) 0.0235(6) Uani 1 1 d . . . . .
C115 C 0.69201(13) 0.09779(14) 0.20390(10) 0.0368(8) Uani 1 1 d . . . . .
H115 H 0.702077 0.083880 0.182088 0.044 Uiso 1 1 calc R U . . .
C116 C 0.72944(14) 0.11911(15) 0.23488(12) 0.0454(9) Uani 1 1 d . . . . .
H116 H 0.764345 0.120238 0.233207 0.055 Uiso 1 1 calc R U . . .
C117 C 0.71534(15) 0.13835(13) 0.26766(11) 0.0429(9) Uani 1 1 d . . . . .
H117 H 0.740692 0.151724 0.288276 0.051 Uiso 1 1 calc R U . . .
C118 C 0.66378(16) 0.13786(13) 0.27004(10) 0.0418(9) Uani 1 1 d . . . . .
H118 H 0.654217 0.151262 0.292188 0.050 Uiso 1 1 calc R U . . .
C119 C 0.62569(14) 0.11735(12) 0.23938(9) 0.0304(7) Uani 1 1 d . . . . .
H119 H 0.590828 0.116858 0.241199 0.036 Uiso 1 1 calc R U . . .
C120 C 0.61856(18) -0.03628(15) 0.18497(13) 0.0529(11) Uani 1 1 d . . . . .
H120 H 0.609711 -0.028627 0.208586 0.063 Uiso 1 1 calc R U . . .
C121 C 0.61560(12) 0.00362(12) 0.15737(10) 0.0293(7) Uani 1 1 d . . . . .
C122 C 0.63513(19) -0.08907(16) 0.17734(17) 0.0662(14) Uani 1 1 d . . . . .
H122 H 0.636884 -0.116174 0.196034 0.079 Uiso 1 1 calc R U . . .
C123 C 0.64847(16) -0.10083(15) 0.14338(15) 0.0560(12) Uani 1 1 d . . . . .
H123 H 0.658501 -0.136059 0.138597 0.067 Uiso 1 1 calc R U . . .
C124 C 0.6473(2) -0.06132(19) 0.11605(15) 0.0728(15) Uani 1 1 d . . . . .
H124 H 0.657088 -0.069313 0.092824 0.087 Uiso 1 1 calc R U . . .
C125 C 0.6313(2) -0.00886(16) 0.12310(12) 0.0588(12) Uani 1 1 d . . . . .
H125 H 0.631176 0.018238 0.104613 0.071 Uiso 1 1 calc R U . . .
C131 C 0.40480(8) 0.14883(8) 0.03650(4) 0.0208(6) Uani 1 1 d G . . . .
C132 C 0.44370(7) 0.17738(9) 0.02377(5) 0.0394(8) Uani 1 1 d G . . . .
H132 H 0.474745 0.186005 0.041201 0.047 Uiso 1 1 calc R U . . .
C133 C 0.43620(9) 0.19304(10) -0.01500(6) 0.0454(9) Uani 1 1 d G . . . .
H133 H 0.462229 0.212138 -0.023512 0.054 Uiso 1 1 calc R U . . .
C134 C 0.38980(10) 0.18014(10) -0.04104(4) 0.0443(9) Uani 1 1 d G . . . .
H134 H 0.384780 0.190619 -0.066983 0.053 Uiso 1 1 calc R U . . .
C135 C 0.35089(8) 0.15159(11) -0.02832(5) 0.0535(11) Uani 1 1 d G . . . .
H135 H 0.319848 0.142967 -0.045742 0.064 Uiso 1 1 calc R U . . .
C136 C 0.35839(7) 0.13594(9) 0.01046(6) 0.0422(8) Uani 1 1 d G . . . .
H136 H 0.332364 0.116833 0.018971 0.051 Uiso 1 1 calc R U . . .
C137 C 0.35291(11) 0.13327(11) 0.09927(7) 0.0189(5) Uani 1 1 d . . . . .
C138 C 0.34140(12) 0.17916(13) 0.11901(9) 0.0291(7) Uani 1 1 d . . . . .
H138 H 0.367134 0.205175 0.127600 0.035 Uiso 1 1 calc R U . . .
C139 C 0.29180(14) 0.18630(16) 0.12593(10) 0.0410(9) Uani 1 1 d . . . . .
H139 H 0.284093 0.217623 0.138433 0.049 Uiso 1 1 calc R U . . .
C140 C 0.25371(13) 0.14713(16) 0.11436(10) 0.0402(8) Uani 1 1 d . . . . .
H140 H 0.220500 0.152017 0.119151 0.048 Uiso 1 1 calc R U . . .
C141 C 0.26503(12) 0.10097(14) 0.09576(9) 0.0331(7) Uani 1 1 d . . . . .
H141 H 0.239628 0.074237 0.088519 0.040 Uiso 1 1 calc R U . . .
C142 C 0.31372(12) 0.09400(12) 0.08775(9) 0.0257(6) Uani 1 1 d . . . . .
H142 H 0.320687 0.062985 0.074595 0.031 Uiso 1 1 calc R U . . .
C143 C 0.43019(11) 0.05533(10) 0.08526(8) 0.0187(5) Uani 1 1 d . . . . .
H14A H 0.399177 0.038161 0.069804 0.022 Uiso 1 1 calc R U . . .
H14B H 0.458433 0.050017 0.071850 0.022 Uiso 1 1 calc R U . . .
C144 C 0.38431(11) 0.00158(10) 0.14311(8) 0.0204(5) Uani 1 1 d . . . . .
C145 C 0.37014(12) 0.02119(12) 0.17642(9) 0.0266(6) Uani 1 1 d . . . . .
H145 H 0.392848 0.043607 0.193582 0.032 Uiso 1 1 calc R U . . .
C146 C 0.32174(14) 0.00713(14) 0.18400(11) 0.0370(8) Uani 1 1 d . . . . .
H146 H 0.312090 0.020061 0.206243 0.044 Uiso 1 1 calc R U . . .
C147 C 0.28815(14) -0.02621(14) 0.15817(12) 0.0422(9) Uani 1 1 d . . . . .
H147 H 0.255760 -0.035300 0.163090 0.051 Uiso 1 1 calc R U . . .
C148 C 0.30224(14) -0.04606(13) 0.12525(12) 0.0390(8) Uani 1 1 d . . . . .
H148 H 0.279485 -0.068560 0.108180 0.047 Uiso 1 1 calc R U . . .
C149 C 0.35058(12) -0.03235(12) 0.11763(9) 0.0283(6) Uani 1 1 d . . . . .
H149 H 0.360274 -0.045861 0.095555 0.034 Uiso 1 1 calc R U . . .
C150 C 0.47156(11) -0.04508(10) 0.12186(8) 0.0209(6) Uani 1 1 d . . . . .
C151 C 0.4706(2) -0.06363(15) 0.08484(12) 0.0545(11) Uani 1 1 d . . . . .
H151 H 0.456423 -0.041924 0.063499 0.065 Uiso 1 1 calc R U . . .
C152 C 0.4910(2) -0.11513(17) 0.07904(14) 0.0664(14) Uani 1 1 d . . . . .
H152 H 0.490934 -0.126954 0.053930 0.080 Uiso 1 1 calc R U . . .
C153 C 0.51078(15) -0.14765(13) 0.10981(14) 0.0483(10) Uani 1 1 d . . . . .
H153 H 0.524825 -0.181454 0.105945 0.058 Uiso 1 1 calc R U . . .
C154 C 0.50993(19) -0.13037(15) 0.14675(14) 0.0610(12) Uani 1 1 d . . . . .
H154 H 0.522389 -0.153135 0.167858 0.073 Uiso 1 1 calc R U . . .
C155 C 0.49067(18) -0.07932(14) 0.15287(11) 0.0479(10) Uani 1 1 d . . . . .
H155 H 0.490606 -0.067993 0.178066 0.057 Uiso 1 1 calc R U . . .
F100 F 0.24722(15) 0.52261(12) 0.03981(10) 0.1054(13) Uani 1 1 d . . . . .
F101 F 0.1849(2) 0.49299(13) -0.00955(14) 0.160(2) Uani 1 1 d . . . . .
F102 F 0.15544(16) 0.57510(16) -0.02134(10) 0.1256(16) Uani 1 1 d . . . . .
F103 F 0.2383(2) 0.5570(3) -0.01705(16) 0.169(2) Uani 1 1 d . . . . .
F104 F 0.2179(2) 0.60548(14) 0.02642(14) 0.145(2) Uani 1 1 d . . . . .
F105 F 0.1644(2) 0.5489(3) 0.03851(14) 0.170(2) Uani 1 1 d . . . . .
P100 P 0.19949(4) 0.54713(4) 0.00989(3) 0.0510(3) Uani 1 1 d . . . . .
C101 C 0.57656(11) 0.19970(11) 0.07215(8) 0.0223(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C550 1.957(15) . ?
Cu1 N500 1.975(9) . ?
Cu1 P1 2.2617(8) . ?
Cu1 P11 2.2672(9) . ?
Cu2 C501 1.938(15) . ?
Cu2 N551 1.996(11) . ?
Cu2 N200 2.069(2) . ?
Cu2 P2 2.2325(8) . ?
Cu2 P12 2.2556(9) . ?
Cu3 N501 1.949(9) . ?
Cu3 C551 2.041(14) . ?
Cu3 N300 2.101(2) . ?
Cu3 P31 2.2512(8) . ?
Cu3 P21 2.2689(9) . ?
Cu4 C500 1.904(13) . ?
Cu4 N550 2.027(11) . ?
Cu4 P32 2.2545(8) . ?
Cu4 P22 2.2738(9) . ?
P1 C7 1.829(3) . ?
P1 C1 1.836(3) . ?
P1 C13 1.843(3) . ?
P2 C14 1.827(3) . ?
P2 C20 1.828(3) . ?
P2 C13 1.843(3) . ?
P11 C37 1.828(3) . ?
P11 C31 1.829(3) . ?
P11 C43 1.833(3) . ?
P12 C50 1.825(3) . ?
P12 C44 1.828(3) . ?
P12 C43 1.838(3) . ?
P21 C107 1.828(3) . ?
P21 C101 1.837(3) . ?
P21 C113 1.840(3) . ?
P22 C114 1.831(3) . ?
P22 C113 1.834(3) . ?
P22 C121 1.836(3) . ?
P31 C137 1.829(3) . ?
P31 C143 1.844(3) . ?
P31 C131 1.8466(15) . ?
P32 C150 1.823(3) . ?
P32 C144 1.832(3) . ?
P32 C143 1.841(3) . ?
C500 C500 1.29(3) 2_655 ?
N500 N500 1.157(17) 2_655 ?
N550 N550 1.03(2) 2_655 ?
C550 C550 1.17(3) 2_655 ?
C501 N501 1.244(17) . ?
N551 C551 1.071(18) . ?
N200 C200 1.144(4) . ?
N201 C200 1.282(4) . ?
N201 C200 1.282(4) 2_655 ?
N300 C452 1.150(4) . ?
C452 N451 1.267(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.382(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.370(5) . ?
C4 C5 1.371(5) . ?
C5 C6 1.384(5) . ?
C7 C8 1.388(4) . ?
C7 C12 1.395(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.375(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.384(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.395(4) . ?
C15 C16 1.385(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.390(5) . ?
C18 C19 1.389(5) . ?
C20 C25 1.389(4) . ?
C20 C21 1.389(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.373(5) . ?
C23 C68 1.364(5) . ?
C25 C68 1.387(4) . ?
C31 C36 1.388(5) . ?
C31 C32 1.402(4) . ?
C32 C33 1.406(5) . ?
C33 C34 1.384(7) . ?
C34 C35 1.359(7) . ?
C35 C36 1.401(5) . ?
C37 C42 1.385(5) . ?
C37 C38 1.397(5) . ?
C38 C39 1.394(5) . ?
C39 C40 1.371(7) . ?
C40 C41 1.364(7) . ?
C41 C42 1.404(4) . ?
C44 C490 1.383(4) . ?
C44 C49 1.399(4) . ?
C46 C47 1.379(5) . ?
C46 C49 1.383(4) . ?
C47 C48 1.369(5) . ?
C48 C490 1.406(5) . ?
C50 C51 1.367(4) . ?
C50 C55 1.393(4) . ?
C51 C52 1.391(5) . ?
C52 C53 1.357(5) . ?
C53 C54 1.369(6) . ?
C54 C55 1.389(5) . ?
C102 C101 1.392(4) . ?
C102 C103 1.399(4) . ?
C103 C104 1.373(5) . ?
C104 C105 1.389(5) . ?
C105 C106 1.381(4) . ?
C106 C101 1.392(4) . ?
C107 C108 1.384(4) . ?
C107 C112 1.397(4) . ?
C108 C109 1.389(5) . ?
C109 C110 1.379(5) . ?
C110 C111 1.368(5) . ?
C111 C112 1.386(4) . ?
C114 C115 1.386(5) . ?
C114 C119 1.396(4) . ?
C115 C116 1.399(5) . ?
C116 C117 1.370(6) . ?
C117 C118 1.372(6) . ?
C118 C119 1.394(4) . ?
C120 C121 1.370(5) . ?
C120 C122 1.411(5) . ?
C121 C125 1.392(5) . ?
C122 C123 1.348(7) . ?
C123 C124 1.362(7) . ?
C124 C125 1.393(5) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C137 C138 1.391(4) . ?
C137 C142 1.402(4) . ?
C138 C139 1.386(5) . ?
C139 C140 1.382(5) . ?
C140 C141 1.374(5) . ?
C141 C142 1.377(4) . ?
C144 C149 1.391(4) . ?
C144 C145 1.391(4) . ?
C145 C146 1.396(4) . ?
C146 C147 1.386(5) . ?
C147 C148 1.380(5) . ?
C148 C149 1.393(5) . ?
C150 C151 1.376(5) . ?
C150 C155 1.382(4) . ?
C151 C152 1.405(5) . ?
C152 C153 1.354(6) . ?
C153 C154 1.373(6) . ?
C154 C155 1.386(5) . ?
F100 P100 1.568(3) . ?
F101 P100 1.506(3) . ?
F102 P100 1.568(3) . ?
F103 P100 1.555(5) . ?
F104 P100 1.581(3) . ?
F105 P100 1.505(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
C550 Cu1 P1 114.7(4) . . ?
N500 Cu1 P1 116.7(3) . . ?
C550 Cu1 P11 117.3(5) . . ?
N500 Cu1 P11 113.3(3) . . ?
P1 Cu1 P11 121.81(3) . . ?
C501 Cu2 N200 103.1(4) . . ?
N551 Cu2 N200 104.7(3) . . ?
C501 Cu2 P2 109.7(4) . . ?
N551 Cu2 P2 111.9(3) . . ?
N200 Cu2 P2 113.39(8) . . ?
C501 Cu2 P12 108.3(4) . . ?
N551 Cu2 P12 104.3(4) . . ?
N200 Cu2 P12 107.54(8) . . ?
P2 Cu2 P12 114.15(3) . . ?
N501 Cu3 N300 103.7(3) . . ?
C551 Cu3 N300 100.2(4) . . ?
N501 Cu3 P31 111.6(3) . . ?
C551 Cu3 P31 115.7(4) . . ?
N300 Cu3 P31 109.27(8) . . ?
N501 Cu3 P21 104.8(3) . . ?
C551 Cu3 P21 103.3(4) . . ?
N300 Cu3 P21 105.16(8) . . ?
P31 Cu3 P21 120.83(3) . . ?
C500 Cu4 P32 118.1(4) . . ?
N550 Cu4 P32 116.2(3) . . ?
C500 Cu4 P22 116.7(4) . . ?
N550 Cu4 P22 119.5(4) . . ?
P32 Cu4 P22 115.03(3) . . ?
C7 P1 C1 99.85(12) . . ?
C7 P1 C13 107.54(13) . . ?
C1 P1 C13 100.07(12) . . ?
C7 P1 Cu1 115.86(9) . . ?
C1 P1 Cu1 114.22(10) . . ?
C13 P1 Cu1 116.91(9) . . ?
C14 P2 C20 102.12(13) . . ?
C14 P2 C13 103.49(13) . . ?
C20 P2 C13 102.88(12) . . ?
C14 P2 Cu2 115.83(9) . . ?
C20 P2 Cu2 110.99(9) . . ?
C13 P2 Cu2 119.43(9) . . ?
C37 P11 C31 101.77(13) . . ?
C37 P11 C43 104.52(13) . . ?
C31 P11 C43 103.41(13) . . ?
C37 P11 Cu1 116.60(11) . . ?
C31 P11 Cu1 111.18(10) . . ?
C43 P11 Cu1 117.46(10) . . ?
C50 P12 C44 102.35(12) . . ?
C50 P12 C43 103.32(13) . . ?
C44 P12 C43 105.02(13) . . ?
C50 P12 Cu2 111.35(9) . . ?
C44 P12 Cu2 114.30(10) . . ?
C43 P12 Cu2 118.73(9) . . ?
C107 P21 C101 99.69(13) . . ?
C107 P21 C113 104.66(13) . . ?
C101 P21 C113 102.51(13) . . ?
C107 P21 Cu3 114.61(10) . . ?
C101 P21 Cu3 116.21(10) . . ?
C113 P21 Cu3 116.93(10) . . ?
C114 P22 C113 104.18(13) . . ?
C114 P22 C121 102.45(13) . . ?
C113 P22 C121 100.39(14) . . ?
C114 P22 Cu4 116.38(10) . . ?
C113 P22 Cu4 118.74(10) . . ?
C121 P22 Cu4 112.36(11) . . ?
C137 P31 C143 104.62(12) . . ?
C137 P31 C131 102.31(11) . . ?
C143 P31 C131 101.43(11) . . ?
C137 P31 Cu3 116.16(9) . . ?
C143 P31 Cu3 117.40(9) . . ?
C131 P31 Cu3 112.88(7) . . ?
C150 P32 C144 100.11(12) . . ?
C150 P32 C143 103.68(12) . . ?
C144 P32 C143 104.28(13) . . ?
C150 P32 Cu4 109.66(9) . . ?
C144 P32 Cu4 119.47(9) . . ?
C143 P32 Cu4 117.27(9) . . ?
C500 C500 Cu4 167.8(11) 2_655 . ?
N500 N500 Cu1 167.3(7) 2_655 . ?
N550 N550 Cu4 170.4(8) 2_655 . ?
C550 C550 Cu1 168.4(16) 2_655 . ?
N501 C501 Cu2 167.7(12) . . ?
C501 N501 Cu3 166.0(10) . . ?
C551 N551 Cu2 172.9(12) . . ?
N551 C551 Cu3 176.3(13) . . ?
C200 N200 Cu2 144.5(3) . . ?
C200 N201 C200 128.4(5) . 2_655 ?
N200 C200 N201 173.5(4) . . ?
C452 N300 Cu3 148.4(3) . . ?
N300 C452 N451 173.6(4) . . ?
C452 N451 C452 130.8(5) 2_655 . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 P1 119.1(2) . . ?
C2 C1 P1 122.1(2) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 C6 120.2(3) . . ?
C1 C6 C5 120.7(3) . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 P1 124.6(2) . . ?
C12 C7 P1 116.9(2) . . ?
C9 C8 C7 120.4(3) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 C11 119.5(3) . . ?
C10 C11 C12 120.2(3) . . ?
C11 C12 C7 120.8(3) . . ?
P1 C13 P2 114.87(13) . . ?
C15 C14 C19 119.5(3) . . ?
C15 C14 P2 118.8(2) . . ?
C19 C14 P2 121.6(2) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 120.5(3) . . ?
C16 C17 C18 119.7(3) . . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C14 120.3(3) . . ?
C25 C20 C21 118.0(3) . . ?
C25 C20 P2 124.6(2) . . ?
C21 C20 P2 117.2(2) . . ?
C22 C21 C20 120.8(3) . . ?
C23 C22 C21 120.3(3) . . ?
C68 C23 C22 119.6(3) . . ?
C68 C25 C20 120.4(3) . . ?
C36 C31 C32 119.3(3) . . ?
C36 C31 P11 124.4(2) . . ?
C32 C31 P11 116.2(3) . . ?
C31 C32 C33 119.2(4) . . ?
C34 C33 C32 120.4(4) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C35 C36 120.6(4) . . ?
C31 C36 C35 120.2(4) . . ?
C42 C37 C38 119.6(3) . . ?
C42 C37 P11 119.0(2) . . ?
C38 C37 P11 121.4(3) . . ?
C39 C38 C37 119.3(4) . . ?
C40 C39 C38 120.5(4) . . ?
C41 C40 C39 120.9(3) . . ?
C40 C41 C42 119.6(4) . . ?
C37 C42 C41 120.1(4) . . ?
P11 C43 P12 112.65(14) . . ?
C490 C44 C49 119.0(3) . . ?
C490 C44 P12 122.9(2) . . ?
C49 C44 P12 118.1(2) . . ?
C47 C46 C49 120.0(3) . . ?
C48 C47 C46 120.6(3) . . ?
C47 C48 C490 119.8(3) . . ?
C46 C49 C44 120.4(3) . . ?
C44 C490 C48 120.2(3) . . ?
C51 C50 C55 118.0(3) . . ?
C51 C50 P12 124.2(2) . . ?
C55 C50 P12 117.2(2) . . ?
C50 C51 C52 120.8(3) . . ?
C53 C52 C51 120.8(3) . . ?
C52 C53 C54 119.4(3) . . ?
C53 C54 C55 120.2(4) . . ?
C54 C55 C50 120.6(3) . . ?
C23 C68 C25 120.7(3) . . ?
C101 C102 C103 119.8(3) . . ?
C104 C103 C102 120.8(3) . . ?
C103 C104 C105 119.4(3) . . ?
C106 C105 C104 120.4(3) . . ?
C105 C106 C101 120.7(3) . . ?
C108 C107 C112 119.0(3) . . ?
C108 C107 P21 122.3(2) . . ?
C112 C107 P21 118.6(2) . . ?
C107 C108 C109 120.4(3) . . ?
C110 C109 C108 120.0(3) . . ?
C111 C110 C109 120.1(3) . . ?
C110 C111 C112 120.5(3) . . ?
C111 C112 C107 120.0(3) . . ?
P22 C113 P21 113.95(14) . . ?
C115 C114 C119 119.3(3) . . ?
C115 C114 P22 122.3(2) . . ?
C119 C114 P22 118.4(2) . . ?
C114 C115 C116 119.5(3) . . ?
C117 C116 C115 120.9(3) . . ?
C116 C117 C118 119.9(3) . . ?
C117 C118 C119 120.3(4) . . ?
C118 C119 C114 120.1(3) . . ?
C121 C120 C122 119.6(4) . . ?
C120 C121 C125 118.4(3) . . ?
C120 C121 P22 117.9(3) . . ?
C125 C121 P22 123.6(3) . . ?
C123 C122 C120 121.0(4) . . ?
C122 C123 C124 120.2(4) . . ?
C123 C124 C125 119.6(4) . . ?
C121 C125 C124 121.0(4) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 P31 117.47(11) . . ?
C136 C131 P31 122.53(11) . . ?
C131 C132 C133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C134 C135 C136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C138 C137 C142 118.4(3) . . ?
C138 C137 P31 117.7(2) . . ?
C142 C137 P31 123.8(2) . . ?
C139 C138 C137 120.3(3) . . ?
C140 C139 C138 120.4(3) . . ?
C141 C140 C139 119.8(3) . . ?
C140 C141 C142 120.5(3) . . ?
C141 C142 C137 120.6(3) . . ?
P32 C143 P31 113.69(14) . . ?
C149 C144 C145 120.1(3) . . ?
C149 C144 P32 120.4(2) . . ?
C145 C144 P32 119.4(2) . . ?
C144 C145 C146 119.8(3) . . ?
C147 C146 C145 119.6(3) . . ?
C148 C147 C146 120.7(3) . . ?
C147 C148 C149 119.9(3) . . ?
C144 C149 C148 119.8(3) . . ?
C151 C150 C155 118.4(3) . . ?
C151 C150 P32 124.4(2) . . ?
C155 C150 P32 117.2(2) . . ?
C150 C151 C152 120.5(4) . . ?
C153 C152 C151 120.4(4) . . ?
C152 C153 C154 119.5(3) . . ?
C153 C154 C155 120.6(4) . . ?
C150 C155 C154 120.6(4) . . ?
F105 P100 F101 101.4(4) . . ?
F105 P100 F103 168.8(4) . . ?
F101 P100 F103 89.8(3) . . ?
F105 P100 F102 89.6(3) . . ?
F101 P100 F102 89.6(2) . . ?
F103 P100 F102 89.1(3) . . ?
F105 P100 F100 94.3(3) . . ?
F101 P100 F100 93.01(19) . . ?
F103 P100 F100 86.4(3) . . ?
F102 P100 F100 174.8(3) . . ?
F105 P100 F104 84.8(3) . . ?
F101 P100 F104 173.6(3) . . ?
F103 P100 F104 84.0(3) . . ?
F102 P100 F104 88.8(2) . . ?
F100 P100 F104 88.08(19) . . ?
C106 C101 C102 118.9(3) . . ?
C106 C101 P21 117.0(2) . . ?
C102 C101 P21 124.1(2) . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_import_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2081508'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C204 H176 Cd Cl0 Cu8 F0 N16 P16'
_chemical_formula_sum            'C204 H176 Cd Cl0 Cu8 F0 N16 P16'
_chemical_formula_weight         3967.84

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z+1/2'
'-x, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'y+1/4, -x+3/4, -z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'y+3/4, x+3/4, z+3/4'
'y, z, x'
'-y, -z+1/2, x'
'y, -z, -x+1/2'
'-y, z+1/2, -x+1/2'
'z+1/4, -y+3/4, -x+1/4'
'z+1/4, y+1/4, x+1/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+3/4, -y+1/4, x+1/4'
'z, x, y'
'-z+1/2, x, -y'
'-z, -x+1/2, y'
'z+1/2, -x+1/2, -y'
'x+3/4, z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1'
'y+3/4, -x+5/4, -z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'y+5/4, x+5/4, z+5/4'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, z+1, -x+1'
'z+3/4, -y+5/4, -x+3/4'
'z+3/4, y+3/4, x+3/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+5/4, -y+3/4, x+3/4'
'z+1/2, x+1/2, y+1/2'
'-z+1, x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'z+1, -x+1, -y+1/2'
'x+5/4, z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'

_cell_length_a                   40.445(3)
_cell_length_b                   40.445
_cell_length_c                   40.445
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     66160(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9454
_cell_measurement_theta_min      2.4670
_cell_measurement_theta_max      27.4901

_exptl_crystal_description       prims
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             24384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.015
_shelx_estimated_absorpt_T_min   0.11
_shelx_estimated_absorpt_T_max   0.10
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            288903
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12679
_reflns_number_gt                11679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+172.1101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4783 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12679
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.750000 0.875000 0.0362(2) Uani 1 4 d S T P . .
Cu1 Cu 0.36629(2) 0.76131(2) 0.89235(2) 0.03501(18) Uani 1 1 d . . . . .
Cu2 Cu 0.38711(2) 0.68097(2) 0.89123(2) 0.03860(19) Uani 1 1 d . . . . .
P1 P 0.32037(4) 0.74661(5) 0.86456(5) 0.0453(4) Uani 1 1 d . . . . .
P2 P 0.34458(4) 0.67513(4) 0.85588(4) 0.0357(3) Uani 1 1 d . . . . .
P11 P 0.36523(4) 0.75480(4) 0.94765(4) 0.0350(3) Uani 1 1 d . . . . .
P12 P 0.37432(6) 0.68033(4) 0.94544(4) 0.0480(5) Uani 1 1 d . . . . .
N2 N 0.40525(14) 0.72840(14) 0.87668(14) 0.0387(12) Uani 1 1 d . . . . .
N21 N 0.42926(14) 0.73684(14) 0.86367(13) 0.0386(12) Uani 1 1 d . . . . .
N31 N 0.45326(14) 0.74469(17) 0.84886(16) 0.0482(14) Uani 1 1 d . . . . .
C1 C 0.3241(4) 0.7686(3) 0.8204(2) 0.028(4) Uani 0.359(13) 1 d G . P A 1
C2 C 0.3220(4) 0.7515(2) 0.7907(3) 0.062(8) Uani 0.359(13) 1 d G . P A 1
H2 H 0.317992 0.728811 0.790721 0.074 Uiso 0.359(13) 1 calc R U P A 1
C3 C 0.3259(4) 0.7682(3) 0.7609(2) 0.048(5) Uani 0.359(13) 1 d G . P A 1
H3 H 0.324472 0.756724 0.741030 0.058 Uiso 0.359(13) 1 calc R U P A 1
C4 C 0.3319(4) 0.8020(3) 0.7609(3) 0.064(7) Uani 0.359(13) 1 d G . P A 1
H4 H 0.334453 0.813210 0.740954 0.077 Uiso 0.359(13) 1 calc R U P A 1
C5 C 0.3340(4) 0.8191(2) 0.7906(3) 0.056(6) Uani 0.359(13) 1 d G . P A 1
H5 H 0.337953 0.841784 0.790568 0.067 Uiso 0.359(13) 1 calc R U P A 1
C6 C 0.3301(4) 0.8024(3) 0.8204(3) 0.041(5) Uani 0.359(13) 1 d G . P A 1
H6 H 0.331474 0.813872 0.840260 0.049 Uiso 0.359(13) 1 calc R U P A 1
C101 C 0.3153(2) 0.7577(3) 0.8244(2) 0.054(4) Uani 0.641(13) 1 d G . P A 2
C102 C 0.2877(3) 0.7483(4) 0.8061(4) 0.172(17) Uani 0.641(13) 1 d G . P A 2
H102 H 0.270750 0.736450 0.816104 0.206 Uiso 0.641(13) 1 calc R U P A 2
C103 C 0.2855(4) 0.7568(4) 0.7729(4) 0.21(2) Uani 0.641(13) 1 d G . P A 2
H103 H 0.267095 0.750544 0.760622 0.250 Uiso 0.641(13) 1 calc R U P A 2
C104 C 0.3109(4) 0.7745(4) 0.7580(2) 0.146(14) Uani 0.641(13) 1 d G . P A 2
H104 H 0.309411 0.780198 0.735715 0.175 Uiso 0.641(13) 1 calc R U P A 2
C105 C 0.3384(3) 0.7839(4) 0.7763(3) 0.101(9) Uani 0.641(13) 1 d G . P A 2
H105 H 0.355382 0.795758 0.766291 0.121 Uiso 0.641(13) 1 calc R U P A 2
C106 C 0.3406(2) 0.7754(4) 0.8095(2) 0.080(6) Uani 0.641(13) 1 d G . P A 2
H106 H 0.359037 0.781664 0.821774 0.096 Uiso 0.641(13) 1 calc R U P A 2
C7 C 0.28358(19) 0.7652(2) 0.8817(3) 0.062(2) Uani 1 1 d . . . . .
C8 C 0.2872(2) 0.7945(2) 0.9001(2) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.308145 0.803264 0.903396 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2597(3) 0.8106(3) 0.9134(3) 0.092(4) Uani 1 1 d . . . . .
H9 H 0.262296 0.830218 0.925179 0.110 Uiso 1 1 calc R U . . .
C10 C 0.2284(3) 0.7971(4) 0.9090(4) 0.122(7) Uani 1 1 d . . . . .
H10 H 0.210009 0.807237 0.918354 0.147 Uiso 1 1 calc R U . . .
C11 C 0.2251(3) 0.7698(3) 0.8913(6) 0.164(10) Uani 1 1 d . . . . .
H11 H 0.203868 0.761564 0.887888 0.196 Uiso 1 1 calc R U . . .
C12 C 0.2521(3) 0.7523(3) 0.8773(6) 0.158(9) Uani 1 1 d . . . . .
H12 H 0.248773 0.732830 0.865525 0.189 Uiso 1 1 calc R U . . .
C13 C 0.30844(18) 0.70228(19) 0.8629(3) 0.062(2) Uani 1 1 d . . . . .
H13A H 0.297856 0.696176 0.883545 0.074 Uiso 1 1 calc R U . . .
H13B H 0.292557 0.699033 0.845230 0.074 Uiso 1 1 calc R U . . .
C14 C 0.35307(18) 0.67807(16) 0.81134(18) 0.0421(15) Uani 1 1 d . . . . .
C15 C 0.3844(2) 0.6841(2) 0.8003(2) 0.0560(19) Uani 1 1 d . . . . .
H15 H 0.401190 0.687648 0.815565 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3915(3) 0.6850(3) 0.7673(2) 0.069(3) Uani 1 1 d . . . . .
H16 H 0.412974 0.689179 0.760276 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3672(3) 0.6797(4) 0.7449(3) 0.100(5) Uani 1 1 d . . . . .
H17 H 0.371906 0.681078 0.722427 0.120 Uiso 1 1 calc R U . . .
C18 C 0.3358(3) 0.6725(4) 0.7550(3) 0.115(6) Uani 1 1 d . . . . .
H18 H 0.319180 0.668272 0.739740 0.138 Uiso 1 1 calc R U . . .
C19 C 0.3295(3) 0.6716(3) 0.7883(3) 0.090(4) Uani 1 1 d . . . . .
H19 H 0.308217 0.666353 0.795360 0.108 Uiso 1 1 calc R U . . .
C20 C 0.32843(19) 0.63330(18) 0.85830(18) 0.0468(16) Uani 1 1 d . . . . .
C21 C 0.3521(2) 0.60822(19) 0.8534(2) 0.0562(19) Uani 1 1 d . . . . .
H21 H 0.373909 0.613720 0.848682 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3426(3) 0.5747(2) 0.8557(2) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.358265 0.558278 0.852039 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3122(3) 0.5661(2) 0.8630(2) 0.069(3) Uani 1 1 d . . . . .
H23 H 0.306622 0.543901 0.864798 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2888(3) 0.5897(3) 0.8678(3) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.267157 0.583466 0.872596 0.094 Uiso 1 1 calc R U . . .
C25 C 0.2972(2) 0.6238(2) 0.8656(2) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.280991 0.639723 0.869301 0.076 Uiso 1 1 calc R U . . .
C31 C 0.33977(16) 0.78608(17) 0.96860(16) 0.0387(14) Uani 1 1 d . . . . .
C32 C 0.3485(2) 0.81871(19) 0.9637(2) 0.0549(19) Uani 1 1 d . . . . .
H32 H 0.366216 0.823890 0.949967 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3311(3) 0.8436(2) 0.9791(2) 0.069(3) Uani 1 1 d . . . . .
H33 H 0.337734 0.865506 0.976565 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3046(2) 0.8366(3) 0.9976(2) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.292653 0.853682 1.007214 0.081 Uiso 1 1 calc R U . . .
C35 C 0.2949(2) 0.8046(3) 1.0027(2) 0.068(3) Uani 1 1 d . . . . .
H35 H 0.276670 0.799905 1.015960 0.081 Uiso 1 1 calc R U . . .
C36 C 0.31267(18) 0.7790(2) 0.98791(19) 0.0508(18) Uani 1 1 d . . . . .
H36 H 0.306197 0.757189 0.991065 0.061 Uiso 1 1 calc R U . . .
C37 C 0.40358(17) 0.76004(15) 0.97046(16) 0.0364(13) Uani 1 1 d . . . . .
C38 C 0.40427(18) 0.75780(18) 1.00459(17) 0.0437(15) Uani 1 1 d . . . . .
H38 H 0.384860 0.753131 1.015993 0.052 Uiso 1 1 calc R U . . .
C39 C 0.43364(19) 0.76242(18) 1.02223(18) 0.0462(16) Uani 1 1 d . . . . .
H39 H 0.433935 0.760729 1.045163 0.055 Uiso 1 1 calc R U . . .
C40 C 0.46250(18) 0.76962(16) 1.00473(18) 0.0432(15) Uani 1 1 d . . . . .
H40 H 0.482269 0.772811 1.016027 0.052 Uiso 1 1 calc R U . . .
C41 C 0.46176(18) 0.77197(18) 0.97110(19) 0.0469(16) Uani 1 1 d . . . . .
H41 H 0.481195 0.776803 0.959805 0.056 Uiso 1 1 calc R U . . .
C42 C 0.43259(17) 0.76733(15) 0.95312(17) 0.0384(14) Uani 1 1 d . . . . .
H42 H 0.432492 0.769046 0.930192 0.046 Uiso 1 1 calc R U . . .
C43 C 0.34984(19) 0.71538(16) 0.96242(16) 0.0419(15) Uani 1 1 d . . . . .
H43A H 0.326874 0.712894 0.955960 0.050 Uiso 1 1 calc R U . . .
H43B H 0.350875 0.714915 0.986379 0.050 Uiso 1 1 calc R U . . .
C44 C 0.4097(3) 0.67640(17) 0.9733(2) 0.058(2) Uani 1 1 d . . . . .
C45 C 0.4412(3) 0.6768(2) 0.9609(3) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.443779 0.680302 0.938287 0.087 Uiso 1 1 calc R U . . .
C46 C 0.4698(4) 0.6722(3) 0.9798(4) 0.104(5) Uani 1 1 d . . . . .
H46 H 0.490579 0.672724 0.970019 0.124 Uiso 1 1 calc R U . . .
C47 C 0.4666(5) 0.6670(3) 1.0124(4) 0.113(6) Uani 1 1 d . . . . .
H47 H 0.485121 0.662459 1.025268 0.135 Uiso 1 1 calc R U . . .
C48 C 0.4367(6) 0.6683(3) 1.0264(3) 0.128(8) Uani 1 1 d . . . . .
H48 H 0.435239 0.666922 1.049335 0.153 Uiso 1 1 calc R U . . .
C49 C 0.4059(4) 0.6718(2) 1.0073(2) 0.089(4) Uani 1 1 d . . . . .
H49 H 0.385163 0.671048 1.017219 0.107 Uiso 1 1 calc R U . . .
C50 C 0.3480(4) 0.6445(2) 0.9568(2) 0.089(4) Uani 1 1 d . . . . .
C51 C 0.3218(4) 0.6465(3) 0.9824(4) 0.118(5) Uani 1 1 d . . . . .
H51 H 0.317800 0.666319 0.993347 0.141 Uiso 1 1 calc R U . . .
C52 C 0.3039(5) 0.6193(4) 0.9897(5) 0.144(7) Uani 1 1 d . . . . .
H52 H 0.287672 0.620826 1.005876 0.173 Uiso 1 1 calc R U . . .
C53 C 0.3087(5) 0.5899(4) 0.9743(4) 0.126(7) Uani 1 1 d . . . . .
H53 H 0.296983 0.571362 0.981230 0.151 Uiso 1 1 calc R U . . .
C54 C 0.3282(4) 0.5878(3) 0.9516(4) 0.104(5) Uani 1 1 d . . . . .
H54 H 0.330076 0.567774 0.940382 0.125 Uiso 1 1 calc R U . . .
C55 C 0.3493(4) 0.6161(2) 0.9409(3) 0.088(4) Uani 1 1 d . . . . .
H55 H 0.363512 0.613715 0.923006 0.105 Uiso 1 1 calc R U . . .
C301 C 0.386130 0.802210 0.878123 0.024(6) Uiso 0.47(6) 1 d . . P B 1
N301 N 0.424811 0.652809 0.879607 0.050(10) Uiso 0.47(6) 1 d . . P B 1
N401 N 0.389911 0.802673 0.880734 0.045(7) Uiso 0.53(6) 1 d . . P B 2
C401 C 0.425069 0.653965 0.877542 0.031(8) Uiso 0.53(6) 1 d . . 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
Cd1 N31 2.177(6) . ?
Cd1 N31 2.177(6) 29_456 ?
Cd1 N31 2.177(6) 31_546 ?
Cd1 N31 2.177(6) 3_665 ?
Cu1 C301 1.9265(7) . ?
Cu1 N401 1.9829(7) . ?
Cu1 N2 2.158(5) . ?
Cu1 P1 2.251(2) . ?
Cu1 P11 2.2528(18) . ?
Cu2 N301 1.9605(8) . ?
Cu2 C401 1.9638(8) . ?
Cu2 N2 2.136(6) . ?
Cu2 P2 2.2490(18) . ?
Cu2 P12 2.2530(19) . ?
P1 C101 1.696(9) . ?
P1 C7 1.806(7) . ?
P1 C13 1.858(8) . ?
P1 C1 2.000(9) . ?
P2 C20 1.816(7) . ?
P2 C14 1.838(7) . ?
P2 C13 1.850(8) . ?
P11 C43 1.813(6) . ?
P11 C37 1.817(7) . ?
P11 C31 1.838(6) . ?
P12 C44 1.828(10) . ?
P12 C50 1.858(11) . ?
P12 C43 1.860(7) . ?
N2 N21 1.156(8) . ?
N21 N31 1.184(8) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C7 C12 1.389(16) . ?
C7 C8 1.405(14) . ?
C8 C9 1.398(12) . ?
C9 C10 1.39(2) . ?
C10 C11 1.33(3) . ?
C11 C12 1.418(16) . ?
C14 C19 1.360(11) . ?
C14 C15 1.364(11) . ?
C15 C16 1.365(12) . ?
C16 C17 1.354(14) . ?
C17 C18 1.365(16) . ?
C18 C19 1.370(16) . ?
C20 C25 1.355(11) . ?
C20 C21 1.408(11) . ?
C21 C22 1.413(10) . ?
C22 C23 1.311(14) . ?
C23 C24 1.356(16) . ?
C24 C25 1.424(12) . ?
C31 C36 1.376(10) . ?
C31 C32 1.380(11) . ?
C32 C33 1.380(10) . ?
C33 C34 1.337(15) . ?
C34 C35 1.369(15) . ?
C35 C36 1.394(12) . ?
C37 C38 1.384(9) . ?
C37 C42 1.398(9) . ?
C38 C39 1.398(11) . ?
C39 C40 1.396(10) . ?
C40 C41 1.364(11) . ?
C41 C42 1.398(11) . ?
C44 C45 1.371(15) . ?
C44 C49 1.394(13) . ?
C45 C46 1.399(15) . ?
C46 C47 1.34(2) . ?
C47 C48 1.34(2) . ?
C48 C49 1.47(2) . ?
C50 C55 1.316(13) . ?
C50 C51 1.48(2) . ?
C51 C52 1.348(17) . ?
C52 C53 1.35(2) . ?
C53 C54 1.22(2) . ?
C54 C55 1.492(16) . ?
C301 N301 1.19017(3) 29_456 ?

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
N31 Cd1 N31 103.64(14) . 29_456 ?
N31 Cd1 N31 103.64(14) . 31_546 ?
N31 Cd1 N31 121.9(3) 29_456 31_546 ?
N31 Cd1 N31 121.9(3) . 3_665 ?
N31 Cd1 N31 103.64(14) 29_456 3_665 ?
N31 Cd1 N31 103.64(14) 31_546 3_665 ?
C301 Cu1 N2 97.93(16) . . ?
N401 Cu1 N2 95.70(16) . . ?
C301 Cu1 P1 114.92(7) . . ?
N401 Cu1 P1 120.14(7) . . ?
N2 Cu1 P1 107.04(15) . . ?
C301 Cu1 P11 113.87(5) . . ?
N401 Cu1 P11 110.05(5) . . ?
N2 Cu1 P11 103.50(16) . . ?
P1 Cu1 P11 116.69(7) . . ?
N301 Cu2 N2 100.87(15) . . ?
C401 Cu2 N2 98.82(15) . . ?
N301 Cu2 P2 112.43(5) . . ?
C401 Cu2 P2 111.12(5) . . ?
N2 Cu2 P2 100.49(16) . . ?
N301 Cu2 P12 113.91(7) . . ?
C401 Cu2 P12 116.58(7) . . ?
N2 Cu2 P12 110.92(15) . . ?
P2 Cu2 P12 116.21(8) . . ?
C101 P1 C7 99.0(5) . . ?
C101 P1 C13 100.8(5) . . ?
C7 P1 C13 101.7(4) . . ?
C7 P1 C1 102.7(5) . . ?
C13 P1 C1 114.6(5) . . ?
C101 P1 Cu1 120.6(3) . . ?
C7 P1 Cu1 112.2(4) . . ?
C13 P1 Cu1 119.2(3) . . ?
C1 P1 Cu1 105.4(4) . . ?
C20 P2 C14 100.4(3) . . ?
C20 P2 C13 105.1(4) . . ?
C14 P2 C13 105.1(4) . . ?
C20 P2 Cu2 109.8(3) . . ?
C14 P2 Cu2 118.2(2) . . ?
C13 P2 Cu2 116.4(3) . . ?
C43 P11 C37 103.2(3) . . ?
C43 P11 C31 105.1(3) . . ?
C37 P11 C31 99.4(3) . . ?
C43 P11 Cu1 115.9(2) . . ?
C37 P11 Cu1 118.3(2) . . ?
C31 P11 Cu1 112.8(2) . . ?
C44 P12 C50 103.2(5) . . ?
C44 P12 C43 104.8(4) . . ?
C50 P12 C43 101.4(5) . . ?
C44 P12 Cu2 114.9(3) . . ?
C50 P12 Cu2 112.4(3) . . ?
C43 P12 Cu2 118.2(2) . . ?
N21 N2 Cu2 132.8(5) . . ?
N21 N2 Cu1 124.4(5) . . ?
Cu2 N2 Cu1 102.8(2) . . ?
N2 N21 N31 176.5(7) . . ?
N21 N31 Cd1 119.5(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 123.1(6) . . ?
C6 C1 P1 116.9(6) . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 P1 122.4(6) . . ?
C106 C101 P1 117.5(6) . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C12 C7 C8 118.6(9) . . ?
C12 C7 P1 123.3(9) . . ?
C8 C7 P1 118.0(7) . . ?
C9 C8 C7 121.1(11) . . ?
C10 C9 C8 119.4(12) . . ?
C11 C10 C9 119.4(9) . . ?
C10 C11 C12 123.6(14) . . ?
C7 C12 C11 117.9(14) . . ?
P2 C13 P1 111.9(4) . . ?
C19 C14 C15 117.5(8) . . ?
C19 C14 P2 121.9(7) . . ?
C15 C14 P2 120.4(6) . . ?
C14 C15 C16 121.4(8) . . ?
C17 C16 C15 119.8(9) . . ?
C16 C17 C18 120.5(10) . . ?
C17 C18 C19 118.4(9) . . ?
C14 C19 C18 122.4(9) . . ?
C25 C20 C21 117.4(7) . . ?
C25 C20 P2 127.7(7) . . ?
C21 C20 P2 114.8(6) . . ?
C20 C21 C22 119.8(8) . . ?
C23 C22 C21 121.5(10) . . ?
C22 C23 C24 120.2(9) . . ?
C23 C24 C25 120.3(9) . . ?
C20 C25 C24 120.7(9) . . ?
C36 C31 C32 118.9(7) . . ?
C36 C31 P11 124.4(6) . . ?
C32 C31 P11 116.6(5) . . ?
C33 C32 C31 120.2(8) . . ?
C34 C33 C32 120.4(9) . . ?
C33 C34 C35 121.2(8) . . ?
C34 C35 C36 119.2(8) . . ?
C31 C36 C35 120.1(9) . . ?
C38 C37 C42 119.8(7) . . ?
C38 C37 P11 121.1(5) . . ?
C42 C37 P11 119.1(5) . . ?
C37 C38 C39 121.2(6) . . ?
C40 C39 C38 118.6(7) . . ?
C41 C40 C39 120.1(7) . . ?
C40 C41 C42 121.8(7) . . ?
C37 C42 C41 118.4(6) . . ?
P11 C43 P12 111.4(3) . . ?
C45 C44 C49 117.7(10) . . ?
C45 C44 P12 120.0(7) . . ?
C49 C44 P12 122.2(10) . . ?
C44 C45 C46 124.5(11) . . ?
C47 C46 C45 118.7(17) . . ?
C48 C47 C46 119.8(15) . . ?
C47 C48 C49 123.1(13) . . ?
C44 C49 C48 115.9(14) . . ?
C55 C50 C51 114.8(11) . . ?
C55 C50 P12 122.4(10) . . ?
C51 C50 P12 122.6(8) . . ?
C52 C51 C50 119.4(15) . . ?
C51 C52 C53 122.6(19) . . ?
C54 C53 C52 120.1(14) . . ?
C53 C54 C55 122.3(13) . . ?
C50 C55 C54 120.3(12) . . ?
N301 C301 Cu1 170.07(2) 29_456 . ?
C301 N301 Cu2 178.44(3) 31_546 . ?
N401 C401 Cu2 176.79(3) 31_546 . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_import_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2081509'
loop_
_audit_author_name
_audit_author_address
'christophe lescop'
;CNRS  ISCR
France
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C204 H176 Cl0 Cu9 F0 N16 P16'
_chemical_formula_sum            'C204 H176 Cl0 Cu9 F0 N16 P16'
_chemical_formula_weight         3918.98

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z+1/2'
'-x, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'y+1/4, -x+3/4, -z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'y+3/4, x+3/4, z+3/4'
'y, z, x'
'-y, -z+1/2, x'
'y, -z, -x+1/2'
'-y, z+1/2, -x+1/2'
'z+1/4, -y+3/4, -x+1/4'
'z+1/4, y+1/4, x+1/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+3/4, -y+1/4, x+1/4'
'z, x, y'
'-z+1/2, x, -y'
'-z, -x+1/2, y'
'z+1/2, -x+1/2, -y'
'x+3/4, z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1'
'y+3/4, -x+5/4, -z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'y+5/4, x+5/4, z+5/4'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, z+1, -x+1'
'z+3/4, -y+5/4, -x+3/4'
'z+3/4, y+3/4, x+3/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+5/4, -y+3/4, x+3/4'
'z+1/2, x+1/2, y+1/2'
'-z+1, x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'z+1, -x+1, -y+1/2'
'x+5/4, z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'

_cell_length_a                   40.354(4)
_cell_length_b                   40.354
_cell_length_c                   40.354
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     65714(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.02

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             24156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            296831
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12555
_reflns_number_gt                11159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+163.3156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12555
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.500000 0.250000 0.125000 0.0304(4) Uani 1 4 d S T P . .
Cu1 Cu 0.63382(2) 0.23917(2) 0.10763(2) 0.0330(2) Uani 1 1 d . . . . .
Cu2 Cu 0.61305(2) 0.31964(2) 0.10820(2) 0.0350(2) Uani 1 1 d . . . . .
P1 P 0.67991(5) 0.25391(5) 0.13537(6) 0.0421(5) Uani 1 1 d . . . . .
P2 P 0.65555(4) 0.32551(4) 0.14379(5) 0.0340(4) Uani 1 1 d . . . . .
P11 P 0.63448(5) 0.24521(5) 0.05206(4) 0.0354(4) Uani 1 1 d . . . . .
P12 P 0.62588(6) 0.32016(5) 0.05378(5) 0.0452(5) Uani 1 1 d . . . . .
N2 N 0.59436(15) 0.27204(15) 0.12167(15) 0.0357(13) Uani 1 1 d . . . . .
N21 N 0.56885(15) 0.26354(15) 0.13227(14) 0.0338(13) Uani 1 1 d . . . . .
N31 N 0.54375(15) 0.25461(18) 0.14454(16) 0.0424(15) Uani 1 1 d . . . . .
C1 C 0.6774(4) 0.2333(3) 0.1791(3) 0.036(6) Uani 0.435(17) 1 d G . P A 1
C2 C 0.6818(5) 0.2510(3) 0.2083(3) 0.085(12) Uani 0.435(17) 1 d G . P A 1
H2 H 0.687206 0.273383 0.207588 0.102 Uiso 0.435(17) 1 calc R U P A 1
C3 C 0.6780(6) 0.2352(5) 0.2387(3) 0.12(2) Uani 0.435(17) 1 d G . P A 1
H3 H 0.680897 0.247023 0.258290 0.149 Uiso 0.435(17) 1 calc R U P A 1
C4 C 0.6699(4) 0.2017(5) 0.2398(3) 0.077(10) Uani 0.435(17) 1 d G . P A 1
H4 H 0.667346 0.191183 0.260168 0.093 Uiso 0.435(17) 1 calc R U P A 1
C5 C 0.6655(4) 0.1841(4) 0.2106(4) 0.091(12) Uani 0.435(17) 1 d G . P A 1
H5 H 0.660104 0.161702 0.211345 0.110 Uiso 0.435(17) 1 calc R U P A 1
C6 C 0.6693(4) 0.1999(4) 0.1802(3) 0.053(6) Uani 0.435(17) 1 d G . P A 1
H6 H 0.666412 0.188062 0.160643 0.063 Uiso 0.435(17) 1 calc R U P A 1
C101 C 0.6858(3) 0.2427(4) 0.1753(3) 0.055(6) Uani 0.565(17) 1 d G . P A 2
C102 C 0.7141(4) 0.2510(5) 0.1932(5) 0.152(19) Uani 0.565(17) 1 d G . P A 2
H102 H 0.731246 0.262480 0.182943 0.183 Uiso 0.565(17) 1 calc R U P A 2
C103 C 0.7168(5) 0.2420(5) 0.2263(5) 0.23(3) Uani 0.565(17) 1 d G . P A 2
H103 H 0.735708 0.247516 0.238274 0.273 Uiso 0.565(17) 1 calc R U P A 2
C104 C 0.6912(5) 0.2248(4) 0.2416(3) 0.108(12) Uani 0.565(17) 1 d G . P A 2
H104 H 0.692956 0.218797 0.263823 0.129 Uiso 0.565(17) 1 calc R U P A 2
C105 C 0.6629(3) 0.2166(5) 0.2238(3) 0.089(10) Uani 0.565(17) 1 d G . P A 2
H105 H 0.645741 0.205043 0.234043 0.107 Uiso 0.565(17) 1 calc R U P A 2
C106 C 0.6602(3) 0.2255(4) 0.1907(3) 0.062(6) Uani 0.565(17) 1 d G . P A 2
H106 H 0.641278 0.220008 0.178712 0.075 Uiso 0.565(17) 1 calc R U P A 2
C7 C 0.7170(2) 0.2353(2) 0.1176(3) 0.058(2) Uani 1 1 d . . . . .
C8 C 0.7127(3) 0.2059(2) 0.0996(2) 0.058(2) Uani 1 1 d . . . . .
H8 H 0.691602 0.196936 0.096958 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7403(4) 0.1901(3) 0.0857(3) 0.088(4) Uani 1 1 d . . . . .
H9 H 0.737488 0.170874 0.073329 0.106 Uiso 1 1 calc R U . . .
C10 C 0.7718(3) 0.2031(4) 0.0905(4) 0.109(6) Uani 1 1 d . . . . .
H10 H 0.790014 0.192631 0.081014 0.131 Uiso 1 1 calc R U . . .
C11 C 0.7762(3) 0.2315(4) 0.1092(6) 0.131(8) Uani 1 1 d . . . . .
H11 H 0.797451 0.239820 0.112479 0.158 Uiso 1 1 calc R U . . .
C12 C 0.7484(3) 0.2482(3) 0.1234(5) 0.130(8) Uani 1 1 d . . . . .
H12 H 0.751184 0.267090 0.136228 0.156 Uiso 1 1 calc R U . . .
C13 C 0.69184(19) 0.2983(2) 0.1369(3) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.707739 0.301672 0.154580 0.066 Uiso 1 1 calc R U . . .
H13B H 0.702443 0.304390 0.116162 0.066 Uiso 1 1 calc R U . . .
C14 C 0.64707(18) 0.32286(18) 0.18852(19) 0.0382(16) Uani 1 1 d . . . . .
C15 C 0.6159(2) 0.3160(2) 0.1997(2) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.599138 0.311882 0.184418 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6087(3) 0.3151(3) 0.2326(2) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.587304 0.310565 0.239729 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6333(3) 0.3210(3) 0.2549(3) 0.087(4) Uani 1 1 d . . . . .
H17 H 0.628721 0.319687 0.277476 0.105 Uiso 1 1 calc R U . . .
C18 C 0.6643(4) 0.3286(4) 0.2446(3) 0.115(6) Uani 1 1 d . . . . .
H18 H 0.680867 0.333143 0.259937 0.138 Uiso 1 1 calc R U . . .
C19 C 0.6708(3) 0.3297(4) 0.2116(3) 0.089(4) Uani 1 1 d . . . . .
H19 H 0.692029 0.335169 0.204606 0.107 Uiso 1 1 calc R U . . .
C20 C 0.6717(2) 0.36743(18) 0.14112(19) 0.0422(17) Uani 1 1 d . . . . .
C21 C 0.6484(2) 0.3927(2) 0.1460(2) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.626626 0.387245 0.151110 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6575(3) 0.4258(2) 0.1432(2) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.641602 0.442076 0.146509 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6882(3) 0.4347(2) 0.1361(2) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.693694 0.457002 0.134424 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7114(3) 0.4112(3) 0.1311(3) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.732929 0.417565 0.125899 0.084 Uiso 1 1 calc R U . . .
C25 C 0.7036(2) 0.3767(2) 0.1338(2) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.719895 0.360761 0.130685 0.070 Uiso 1 1 calc R U . . .
C31 C 0.66002(19) 0.2138(2) 0.03117(18) 0.0395(17) Uani 1 1 d . . . . .
C32 C 0.6510(2) 0.1811(2) 0.0361(2) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.632915 0.176266 0.049596 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6684(3) 0.1557(3) 0.0213(2) 0.062(3) Uani 1 1 d . . . . .
H33 H 0.661750 0.133786 0.024287 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6956(3) 0.1630(3) 0.0020(2) 0.064(3) Uani 1 1 d . . . . .
H34 H 0.707672 0.145901 -0.007735 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7050(2) 0.1951(3) -0.0029(2) 0.068(3) Uani 1 1 d . . . . .
H35 H 0.723278 0.199859 -0.016124 0.082 Uiso 1 1 calc R U . . .
C36 C 0.6872(2) 0.2209(3) 0.0120(2) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.693724 0.242749 0.008869 0.065 Uiso 1 1 calc R U . . .
C37 C 0.5956(2) 0.24010(17) 0.03010(18) 0.0374(17) Uani 1 1 d . . . . .
C38 C 0.5939(2) 0.24236(19) -0.00404(18) 0.0416(17) Uani 1 1 d . . . . .
H38 H 0.613006 0.247568 -0.015891 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5646(2) 0.2371(2) -0.0211(2) 0.0461(19) Uani 1 1 d . . . . .
H39 H 0.563875 0.238748 -0.044066 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5357(2) 0.22909(19) -0.0030(2) 0.0437(18) Uani 1 1 d . . . . .
H40 H 0.515841 0.225340 -0.013991 0.052 Uiso 1 1 calc R U . . .
C41 C 0.5372(2) 0.2269(2) 0.0311(2) 0.0442(19) Uani 1 1 d . . . . .
H41 H 0.518070 0.221960 0.042925 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5669(2) 0.23185(18) 0.04813(19) 0.0381(17) Uani 1 1 d . . . . .
H42 H 0.567703 0.229759 0.071069 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6498(2) 0.28476(17) 0.03695(18) 0.0389(17) Uani 1 1 d . . . . .
H43A H 0.648464 0.285072 0.012946 0.047 Uiso 1 1 calc R U . . .
H43B H 0.672862 0.287177 0.043123 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5898(3) 0.3243(2) 0.0262(2) 0.060(3) Uani 1 1 d . . . . .
C45 C 0.5587(3) 0.3243(3) 0.0395(3) 0.075(3) Uani 1 1 d . . . . .
H45 H 0.555830 0.321248 0.062202 0.089 Uiso 1 1 calc R U . . .
C46 C 0.5313(5) 0.3289(3) 0.0193(5) 0.115(6) Uani 1 1 d . . . . .
H46 H 0.510316 0.328512 0.028862 0.138 Uiso 1 1 calc R U . . .
C47 C 0.5337(6) 0.3339(4) -0.0132(5) 0.124(8) Uani 1 1 d . . . . .
H47 H 0.514939 0.338311 -0.025884 0.149 Uiso 1 1 calc R U . . .
C48 C 0.5628(6) 0.3324(4) -0.0269(4) 0.121(8) Uani 1 1 d . . . . .
H48 H 0.564142 0.334143 -0.049830 0.145 Uiso 1 1 calc R U . . .
C49 C 0.5932(4) 0.3283(3) -0.0083(3) 0.094(4) Uani 1 1 d . . . . .
H49 H 0.613849 0.328217 -0.018518 0.112 Uiso 1 1 calc R U . . .
C50 C 0.6520(4) 0.3557(2) 0.0421(2) 0.078(4) Uani 1 1 d . . . . .
C51 C 0.6779(5) 0.3540(4) 0.0167(4) 0.134(7) Uani 1 1 d . . . . .
H51 H 0.682093 0.333969 0.006080 0.161 Uiso 1 1 calc R U . . .
C52 C 0.6958(5) 0.3814(4) 0.0086(6) 0.156(9) Uani 1 1 d . . . . .
H52 H 0.711683 0.379947 -0.008030 0.188 Uiso 1 1 calc R U . . .
C53 C 0.6911(5) 0.4104(4) 0.0242(4) 0.111(6) Uani 1 1 d . . . . .
H53 H 0.702896 0.429002 0.017456 0.134 Uiso 1 1 calc R U . . .
C54 C 0.6712(4) 0.4126(3) 0.0475(4) 0.087(4) Uani 1 1 d . . . . .
H54 H 0.668766 0.432752 0.058507 0.104 Uiso 1 1 calc R U . . .
C55 C 0.6513(3) 0.3840(3) 0.0580(3) 0.072(3) Uani 1 1 d . . . . .
H55 H 0.637732 0.385990 0.076592 0.086 Uiso 1 1 calc R U . . .
C301 C 0.6127(15) 0.195(2) 0.1236(16) 0.09(3) Uiso 0.47(12) 1 d . . P B 1
N301 N 0.5772(8) 0.3480(6) 0.1200(7) 0.027(7) Uiso 0.47(12) 1 d . . P B 1
N401 N 0.6127(4) 0.1983(4) 0.1199(5) 0.014(6) Uiso 0.53(12) 1 d . . P B 2
C401 C 0.5724(12) 0.3466(8) 0.1229(9) 0.044(11) Uiso 0.53(12) 1 d . . 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
Cu3 N31 1.943(6) 5 ?
Cu3 N31 1.943(6) 3_655 ?
Cu3 N31 1.943(6) 7_545 ?
Cu3 N31 1.943(6) . ?
Cu1 N401 1.920(17) . ?
Cu1 C301 2.07(9) . ?
Cu1 N2 2.149(6) . ?
Cu1 P1 2.251(2) . ?
Cu1 P11 2.256(2) . ?
Cu2 N301 1.91(3) . ?
Cu2 C401 2.06(5) . ?
Cu2 N2 2.134(6) . ?
Cu2 P2 2.249(2) . ?
Cu2 P12 2.257(2) . ?
P1 C101 1.692(11) . ?
P1 C7 1.822(8) . ?
P1 C13 1.857(8) . ?
P1 C1 1.952(10) . ?
P2 C20 1.817(7) . ?
P2 C14 1.840(8) . ?
P2 C13 1.851(8) . ?
P11 C37 1.813(8) . ?
P11 C43 1.817(7) . ?
P11 C31 1.839(7) . ?
P12 C50 1.839(10) . ?
P12 C44 1.840(11) . ?
P12 C43 1.852(8) . ?
N2 N21 1.166(8) . ?
N21 N31 1.183(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C7 C12 1.389(17) . ?
C7 C8 1.400(14) . ?
C8 C9 1.401(13) . ?
C9 C10 1.39(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.430(17) . ?
C14 C19 1.365(12) . ?
C14 C15 1.364(12) . ?
C15 C16 1.359(13) . ?
C16 C17 1.359(14) . ?
C17 C18 1.354(17) . ?
C18 C19 1.357(17) . ?
C20 C25 1.369(12) . ?
C20 C21 1.401(12) . ?
C21 C22 1.389(11) . ?
C22 C23 1.320(15) . ?
C23 C24 1.346(16) . ?
C24 C25 1.433(13) . ?
C31 C36 1.372(11) . ?
C31 C32 1.381(12) . ?
C32 C33 1.381(12) . ?
C33 C34 1.380(15) . ?
C34 C35 1.365(16) . ?
C35 C36 1.400(14) . ?
C37 C38 1.383(11) . ?
C37 C42 1.408(10) . ?
C38 C39 1.387(12) . ?
C39 C40 1.410(12) . ?
C40 C41 1.379(12) . ?
C41 C42 1.396(12) . ?
C44 C45 1.367(16) . ?
C44 C49 1.407(15) . ?
C45 C46 1.386(16) . ?
C46 C47 1.33(3) . ?
C47 C48 1.30(3) . ?
C48 C49 1.45(2) . ?
C50 C55 1.313(14) . ?
C50 C51 1.46(2) . ?
C51 C52 1.363(18) . ?
C52 C53 1.34(2) . ?
C53 C54 1.24(2) . ?
C54 C55 1.471(15) . ?
C301 N301 1.11(8) 5 ?
N401 C401 1.10(5) 5 ?

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
N31 Cu3 N31 99.48(14) 5 3_655 ?
N31 Cu3 N31 132.1(4) 5 7_545 ?
N31 Cu3 N31 99.48(14) 3_655 7_545 ?
N31 Cu3 N31 99.48(14) 5 . ?
N31 Cu3 N31 132.1(4) 3_655 . ?
N31 Cu3 N31 99.47(14) 7_545 . ?
N401 Cu1 N2 97.6(5) . . ?
C301 Cu1 N2 98.1(14) . . ?
N401 Cu1 P1 117.7(6) . . ?
C301 Cu1 P1 114.4(15) . . ?
N2 Cu1 P1 108.55(16) . . ?
N401 Cu1 P11 110.8(6) . . ?
C301 Cu1 P11 114.0(15) . . ?
N2 Cu1 P11 101.78(18) . . ?
P1 Cu1 P11 117.14(8) . . ?
N301 Cu2 N2 102.0(10) . . ?
C401 Cu2 N2 97.0(11) . . ?
N301 Cu2 P2 110.9(7) . . ?
C401 Cu2 P2 111.6(9) . . ?
N2 Cu2 P2 101.63(17) . . ?
N301 Cu2 P12 114.3(8) . . ?
C401 Cu2 P12 117.3(9) . . ?
N2 Cu2 P12 109.72(17) . . ?
P2 Cu2 P12 116.44(9) . . ?
C101 P1 C7 98.6(6) . . ?
C101 P1 C13 100.9(6) . . ?
C7 P1 C13 101.4(4) . . ?
C7 P1 C1 102.9(5) . . ?
C13 P1 C1 113.2(6) . . ?
C101 P1 Cu1 121.3(5) . . ?
C7 P1 Cu1 111.9(4) . . ?
C13 P1 Cu1 119.0(3) . . ?
C1 P1 Cu1 107.1(5) . . ?
C20 P2 C14 100.3(3) . . ?
C20 P2 C13 105.0(4) . . ?
C14 P2 C13 105.1(4) . . ?
C20 P2 Cu2 109.5(3) . . ?
C14 P2 Cu2 118.6(2) . . ?
C13 P2 Cu2 116.4(3) . . ?
C37 P11 C43 103.3(4) . . ?
C37 P11 C31 100.5(3) . . ?
C43 P11 C31 105.2(4) . . ?
C37 P11 Cu1 117.6(2) . . ?
C43 P11 Cu1 115.6(2) . . ?
C31 P11 Cu1 112.8(3) . . ?
C50 P12 C44 103.1(5) . . ?
C50 P12 C43 102.1(5) . . ?
C44 P12 C43 105.0(4) . . ?
C50 P12 Cu2 112.9(3) . . ?
C44 P12 Cu2 114.0(4) . . ?
C43 P12 Cu2 118.0(2) . . ?
N21 N2 Cu2 132.1(5) . . ?
N21 N2 Cu1 124.7(5) . . ?
Cu2 N2 Cu1 103.1(3) . . ?
N2 N21 N31 176.6(7) . . ?
N21 N31 Cu3 129.6(5) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 122.9(7) . . ?
C6 C1 P1 117.0(7) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 P1 123.1(8) . . ?
C106 C101 P1 116.9(8) . . ?
C101 C102 C103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C12 C7 C8 121.2(9) . . ?
C12 C7 P1 121.8(9) . . ?
C8 C7 P1 116.8(7) . . ?
C7 C8 C9 119.6(12) . . ?
C10 C9 C8 120.1(13) . . ?
C11 C10 C9 120.4(10) . . ?
C10 C11 C12 120.4(14) . . ?
C7 C12 C11 118.2(15) . . ?
P2 C13 P1 111.8(4) . . ?
C19 C14 C15 117.5(9) . . ?
C19 C14 P2 121.9(7) . . ?
C15 C14 P2 120.5(6) . . ?
C16 C15 C14 121.6(9) . . ?
C15 C16 C17 119.2(10) . . ?
C18 C17 C16 120.6(11) . . ?
C17 C18 C19 119.2(10) . . ?
C18 C19 C14 121.9(10) . . ?
C25 C20 C21 117.4(8) . . ?
C25 C20 P2 127.2(7) . . ?
C21 C20 P2 115.3(6) . . ?
C22 C21 C20 120.7(9) . . ?
C23 C22 C21 121.9(10) . . ?
C22 C23 C24 119.5(9) . . ?
C23 C24 C25 121.2(9) . . ?
C20 C25 C24 119.3(10) . . ?
C36 C31 C32 119.5(8) . . ?
C36 C31 P11 124.2(7) . . ?
C32 C31 P11 116.3(6) . . ?
C31 C32 C33 120.8(9) . . ?
C34 C33 C32 119.4(10) . . ?
C35 C34 C33 120.4(9) . . ?
C34 C35 C36 120.0(10) . . ?
C31 C36 C35 119.8(10) . . ?
C38 C37 C42 119.4(7) . . ?
C38 C37 P11 121.4(6) . . ?
C42 C37 P11 119.1(6) . . ?
C37 C38 C39 121.7(7) . . ?
C38 C39 C40 118.9(7) . . ?
C41 C40 C39 119.7(8) . . ?
C40 C41 C42 121.3(8) . . ?
C41 C42 C37 119.0(7) . . ?
P11 C43 P12 112.2(4) . . ?
C45 C44 C49 118.6(11) . . ?
C45 C44 P12 119.3(7) . . ?
C49 C44 P12 122.0(11) . . ?
C44 C45 C46 120.1(14) . . ?
C47 C46 C45 123(2) . . ?
C48 C47 C46 118.5(18) . . ?
C47 C48 C49 123.4(16) . . ?
C44 C49 C48 116.3(16) . . ?
C55 C50 C51 113.5(10) . . ?
C55 C50 P12 122.7(9) . . ?
C51 C50 P12 123.5(8) . . ?
C52 C51 C50 120.7(16) . . ?
C53 C52 C51 121.3(19) . . ?
C54 C53 C52 120.7(14) . . ?
C53 C54 C55 121.0(12) . . ?
C50 C55 C54 122.1(11) . . ?
N301 C301 Cu1 172(4) 5 . ?
C301 N301 Cu2 175(3) 7_545 . ?
C401 N401 Cu1 170(2) 5 . ?
N401 C401 Cu2 176(3) 7_545 . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.078

