# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_MCOF-1
_database_code_depnum_ccdc_archive 'CCDC 1971744'
loop_
_audit_author_name
_audit_author_address
'Yu Muxin'
;College of Electronics and Information Science, Fujian Jiangxia University
China
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_MCOF-1              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02846 Ang.
RESPONSE: Author Response: Though we tried our best to collect the diffraction data and refine the structure, the weak diffractions and also the disorder result in Low Bond Precision on C-C bonds.
;
# Added during the CSD deposition process: Friday 13 December 2019 03:27 AM
# end Validation Reply Form

_audit_creation_date             2019-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            MCOF-1
_chemical_name_systematic        TPPA-Cu4I4-Cu7I7
_chemical_formula_moiety         
'1(C17 H18 Cu4 I4 N7 O1 P1), 1(C30 H30 Cu7 I7 N12 O2 P2), 6.01(C3 H7 N O)'
_chemical_formula_sum            'C65.07 H90.09 Cu11.01 I11.01 N25.02 O9.01 P3'
_chemical_formula_weight         3556.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P Cu I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   14.3345(3)
_cell_length_b                   14.3345(3)
_cell_length_c                   27.9048(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4965.6(2)
_cell_formula_units_Z            1.998
_cell_measurement_reflns_used    6596
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.1340
_cell_measurement_theta_min      4.7610
_shelx_estimated_absorpt_T_max   0.313
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    30.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3348
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12277
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.260
_diffrn_reflns_theta_min         3.560
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  28.00   1.00    1.00    --  -40.15   0.00  30.00  143
  2  ω     96.00 169.00   1.00    3.65    --  106.29 125.00   0.00   73
  3  ω     99.00 156.00   1.00    3.65    --  106.29  30.00-180.00   57
  4  ω     24.00  80.00   1.00    3.65    --  106.29 -15.00 -30.00   56
  5  ω    113.00 158.00   1.00    3.65    --  106.29 -15.00 -30.00   45
  6  ω     77.00 135.00   1.00    3.65    --  106.29  30.00   0.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0884554000
_diffrn_orient_matrix_UB_12      -0.0145971000
_diffrn_orient_matrix_UB_13      -0.0241675000
_diffrn_orient_matrix_UB_21      -0.0667161000
_diffrn_orient_matrix_UB_22      -0.0360794000
_diffrn_orient_matrix_UB_23      -0.0465603000
_diffrn_orient_matrix_UB_31      0.0559379000
_diffrn_orient_matrix_UB_32      0.1178599000
_diffrn_orient_matrix_UB_33      -0.0172024000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.766
_reflns_Friedel_fraction_max     0.739
_reflns_number_gt                5566
_reflns_number_total             5772
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.372
_refine_diff_density_min         -2.395
_refine_diff_density_rms         0.264
_refine_ls_abs_structure_details 
;
 Flack x determined using 2206 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5772
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²+34.2479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6) = Uanis(C21)
Uanis(C23) = Uanis(C24)
3. Others
 Fixed Sof: H27A(0.33333) H27B(0.33333) H27C(0.33333)
4.a Aromatic/amide H refined with riding coordinates:
 N6(H6), C13(H13), N5(H5), N1(H1), C18(H18), C16(H16), C19(H19), C24(H24),
 C15(H15), C20(H20), C25(H25), C22(H22), C28(H28), C23(H23), C12(H12), C14(H14),
  C31(H31)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I5 I 0.666667 0.333333 0.27643(6) 0.0089(3) Uani 1 3 d S T P . .
I4 I 0.51361(7) 0.13446(7) 0.40641(4) 0.0144(2) Uani 1 1 d . . . . .
I2 I 0.29946(7) 0.47023(7) 0.65161(3) 0.0135(2) Uani 1 1 d . . . . .
I1 I 0.333333 0.666667 0.53263(6) 0.0144(3) Uani 1 3 d S T P . .
I3 I 0.60962(9) 0.61484(9) 0.56883(4) 0.0229(3) Uani 1 1 d . . . . .
Cu5 Cu 0.54675(17) 0.30441(16) 0.35562(8) 0.0122(4) Uani 1 1 d . . . . .
Cu2 Cu 0.5092(2) 0.6385(2) 0.64292(9) 0.0200(5) Uani 1 1 d . . . . .
Cu1 Cu 0.2079(2) 0.4552(2) 0.56480(10) 0.0231(5) Uani 1 1 d . . . . .
Cu3 Cu 0.333333 0.666667 0.62803(16) 0.0193(8) Uani 1 3 d S T P . .
Cu4 Cu 0.666667 0.333333 0.4337(2) 0.0392(13) Uani 1 3 d S T P . .
P2 P 0.666667 0.333333 0.7648(2) 0.0082(11) Uani 1 3 d S T P . .
P1 P 0.000000 0.000000 0.5049(3) 0.0123(12) Uani 1 3 d S T P . .
P3 P 0.000000 0.000000 0.3025(2) 0.0055(11) Uani 1 3 d S T P . .
O3 O 0.000000 0.000000 0.2500(7) 0.011(3) Uani 1 3 d S T P . .
O4 O 0.7881(9) 0.8274(9) 0.4083(5) 0.020(2) Uani 1 1 d . . . . .
C21 C 0.2148(10) 0.1457(11) 0.3124(6) 0.0106(17) Uani 1 1 d . . . . .
N6 N 0.1199(9) 0.0492(9) 0.3264(5) 0.0106(17) Uani 1 1 d . . . . .
H6 H 0.126357 0.012465 0.350116 0.013 Uiso 1 1 calc R . . . .
N10 N 0.8538(12) 0.7377(13) 0.6520(6) 0.023(3) Uani 1 1 d . . . . .
C13 C 0.3455(14) 0.3940(15) 0.5140(7) 0.027(4) Uani 1 1 d . . . . .
H13 H 0.397167 0.467088 0.520368 0.032 Uiso 1 1 calc R . . . .
N9 N 0.6122(11) 0.7794(13) 0.4062(5) 0.023(3) Uani 1 1 d . . . . .
O1 O 0.000000 0.000000 0.5572(7) 0.014(4) Uani 1 3 d S T P . .
C11 C 0.1965(12) 0.1837(13) 0.4923(6) 0.016(3) Uani 1 1 d . . . . .
N4 N 0.5575(10) 0.5976(10) 0.7050(5) 0.015(2) Uani 1 1 d . . . . .
N5 N 0.5812(10) 0.3658(10) 0.7393(5) 0.014(2) Uani 1 1 d . . . . .
H5 H 0.528499 0.316817 0.721720 0.017 Uiso 1 1 calc R . . . .
N1 N 0.1195(10) 0.0757(10) 0.4804(5) 0.017(3) Uani 1 1 d . . . . .
H1 H 0.137537 0.045915 0.457271 0.020 Uiso 1 1 calc R . . . .
N7 N 0.4024(9) 0.2682(9) 0.3259(4) 0.008(2) Uani 1 1 d . . . . .
C18 C 0.6242(14) 0.5293(14) 0.7853(7) 0.022(3) Uani 1 1 d . . . . .
H18 H 0.645668 0.505703 0.812816 0.027 Uiso 1 1 calc R . . . .
O5 O 0.8182(10) 0.5689(11) 0.6684(5) 0.028(3) Uani 1 1 d . . . . .
C16 C 0.5537(12) 0.5031(12) 0.7055(6) 0.016(3) Uani 1 1 d . . . . .
H16 H 0.525757 0.458137 0.678085 0.019 Uiso 1 1 calc R . . . .
C17 C 0.5887(11) 0.4660(11) 0.7444(6) 0.011(3) Uani 1 1 d . . . . .
C19 C 0.6276(16) 0.6276(15) 0.7853(7) 0.026(4) Uani 1 1 d . . . . .
H19 H 0.652162 0.672429 0.812867 0.031 Uiso 1 1 calc R . . . .
C24 C 0.3121(12) 0.2991(11) 0.2612(6) 0.015(2) Uani 1 1 d . . . . .
H24 H 0.315332 0.342588 0.234862 0.018 Uiso 1 1 calc R . . . .
C15 C 0.3035(15) 0.2212(14) 0.4793(7) 0.026(4) Uani 1 1 d . . . . .
H15 H 0.324724 0.176554 0.463021 0.031 Uiso 1 1 calc R . . . .
C20 C 0.5948(13) 0.6611(13) 0.7444(7) 0.020(3) Uani 1 1 d . . . . .
H20 H 0.598920 0.729330 0.744356 0.024 Uiso 1 1 calc R . . . .
C25 C 0.2156(12) 0.2066(11) 0.2725(6) 0.015(3) Uani 1 1 d . . . . .
H25 H 0.152478 0.185130 0.253954 0.018 Uiso 1 1 calc R . . . .
C22 C 0.3085(11) 0.1796(11) 0.3380(5) 0.010(3) Uani 1 1 d . . . . .
H22 H 0.307213 0.139046 0.365160 0.012 Uiso 1 1 calc R . . . .
C28 C 0.6947(15) 0.7714(15) 0.4217(6) 0.025(4) Uani 1 1 d . . . . .
H28 H 0.680733 0.717979 0.445140 0.030 Uiso 1 1 calc R . . . .
C23 C 0.4020(12) 0.3276(11) 0.2880(6) 0.015(2) Uani 1 1 d . . . . .
H23 H 0.466885 0.391375 0.279885 0.018 Uiso 1 1 calc R . . . .
N2 N 0.2428(12) 0.3569(12) 0.5267(5) 0.021(3) Uani 1 1 d . . . . .
C12 C 0.1719(14) 0.2537(12) 0.5144(6) 0.019(3) Uani 1 1 d . . . . .
H12 H 0.098246 0.227583 0.521893 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3790(15) 0.3291(17) 0.4917(8) 0.034(5) Uani 1 1 d . . . . .
H14 H 0.453173 0.357269 0.484701 0.041 Uiso 1 1 calc R . . . .
C29 C 0.5053(17) 0.7101(19) 0.4256(9) 0.038(5) Uani 1 1 d . . . . .
H29A H 0.510869 0.676155 0.455120 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.461814 0.654194 0.402101 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.471058 0.752988 0.432628 0.057 Uiso 1 1 calc GR . . . .
C30 C 0.625(2) 0.8602(19) 0.3707(10) 0.055(8) Uani 1 1 d . . . . .
H30A H 0.641285 0.927272 0.387016 0.082 Uiso 1 1 calc GR . . . .
H30B H 0.557696 0.833549 0.352453 0.082 Uiso 1 1 calc GR . . . .
H30C H 0.683646 0.873852 0.348736 0.082 Uiso 1 1 calc GR . . . .
C33 C 0.8337(17) 0.8255(15) 0.6627(9) 0.032(4) Uani 1 1 d . . . . .
H33A H 0.777832 0.802449 0.687406 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.809442 0.845410 0.633585 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.900165 0.887889 0.674302 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.8128(13) 0.6507(13) 0.6773(6) 0.019(3) Uani 1 1 d . . . . .
H31 H 0.774890 0.649272 0.705489 0.022 Uiso 1 1 calc R . . . .
C32 C 0.9121(14) 0.7471(15) 0.6087(7) 0.025(4) Uani 1 1 d . . . . .
H32A H 0.939804 0.696951 0.609854 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.972430 0.820951 0.605586 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.863925 0.729804 0.581096 0.037 Uiso 1 1 calc GR . . . .
N8 N 0.666667 0.333333 0.5064(12) 0.049(9) Uani 1 3 d S T P . .
C26 C 0.666667 0.333333 0.5478(15) 0.029(8) Uani 1 3 d S T P . .
C27 C 0.666667 0.333333 0.5956(16) 0.078(19) Uani 1 3 d S T P . .
H27A H 0.712110 0.305007 0.607280 0.118 Uiso 0.3333 1 calc GR . . . .
H27B H 0.592898 0.287890 0.607279 0.118 Uiso 0.3333 1 calc GR . . . .
H27C H 0.694993 0.407102 0.607280 0.118 Uiso 0.3333 1 calc GR . . . .
O2 O 0.666667 0.333333 0.8177(7) 0.017(4) Uani 1 3 d S T P . .


_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
I5 Cu5 2.701(3) 2_655 ?
I5 Cu5 2.701(3) . ?
I5 Cu5 2.701(3) 3_665 ?
I4 Cu5 2.678(2) 2_655 ?
I4 Cu5 2.648(2) . ?
I4 Cu4 2.696(2) . ?
I2 Cu2 2.610(3) 3_565 ?
I2 Cu2 2.768(3) . ?
I2 Cu1 2.712(3) . ?
I2 Cu3 2.6889(15) . ?
I1 Cu1 2.789(3) . ?
I1 Cu1 2.789(3) 3_565 ?
I1 Cu1 2.789(3) 2_665 ?
I1 Cu3 2.662(5) . ?
I3 Cu2 2.636(3) . ?
I3 Cu1 2.572(3) 2_665 ?
Cu5 Cu5 2.691(4) 2_655 ?
Cu5 Cu5 2.691(4) 3_665 ?
Cu5 Cu4 2.677(6) . ?
Cu5 N7 2.041(12) . ?
Cu2 Cu1 2.619(4) 2_665 ?
Cu2 Cu3 2.776(3) . ?
Cu2 N4 2.056(14) . ?
Cu1 N2 2.018(15) . ?
Cu4 N8 2.03(3) . ?
P2 N5 1.671(13) . ?
P2 N5 1.671(13) 3_665 ?
P2 N5 1.671(13) 2_655 ?
P2 O2 1.48(2) . ?
P1 O1 1.46(2) . ?
P1 N1 1.651(13) 2 ?
P1 N1 1.651(13) 3 ?
P1 N1 1.651(13) . ?
P3 O3 1.466(19) . ?
P3 N6 1.637(12) . ?
P3 N6 1.637(12) 2 ?
P3 N6 1.637(12) 3 ?
O4 C28 1.23(2) . ?
C21 N6 1.426(17) . ?
C21 C25 1.41(2) . ?
C21 C22 1.377(19) . ?
N10 C33 1.46(2) . ?
N10 C31 1.29(2) . ?
N10 C32 1.44(2) . ?
C13 N2 1.34(2) . ?
C13 C14 1.39(3) . ?
N9 C28 1.32(3) . ?
N9 C29 1.45(2) . ?
N9 C30 1.47(3) . ?
C11 N1 1.42(2) . ?
C11 C15 1.40(2) . ?
C11 C12 1.37(2) . ?
N4 C16 1.33(2) . ?
N4 C20 1.36(2) . ?
N5 C17 1.393(18) . ?
N7 C22 1.352(18) . ?
N7 C23 1.36(2) . ?
C18 C17 1.39(2) . ?
C18 C19 1.38(2) . ?
O5 C31 1.24(2) . ?
C16 C17 1.41(2) . ?
C19 C20 1.41(3) . ?
C24 C25 1.39(2) . ?
C24 C23 1.36(2) . ?
C15 C14 1.42(3) . ?
N2 C12 1.35(2) . ?
N8 C26 1.16(6) . ?
C26 C27 1.33(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu5 I5 Cu5 59.75(8) 2_655 3_665 ?
Cu5 I5 Cu5 59.75(8) 2_655 . ?
Cu5 I5 Cu5 59.75(8) 3_665 . ?
Cu5 I4 Cu5 60.70(9) . 2_655 ?
Cu5 I4 Cu4 59.76(11) 2_655 . ?
Cu5 I4 Cu4 60.12(11) . . ?
Cu2 I2 Cu2 124.22(10) 3_565 . ?
Cu2 I2 Cu1 58.91(8) 3_565 . ?
Cu2 I2 Cu3 63.17(6) 3_565 . ?
Cu1 I2 Cu2 105.23(9) . . ?
Cu3 I2 Cu2 61.14(5) . . ?
Cu3 I2 Cu1 72.03(10) . . ?
Cu1 I1 Cu1 110.16(6) 3_565 . ?
Cu1 I1 Cu1 110.16(6) 3_565 2_665 ?
Cu1 I1 Cu1 110.16(6) . 2_665 ?
Cu3 I1 Cu1 71.22(6) . 2_665 ?
Cu3 I1 Cu1 71.22(6) . 3_565 ?
Cu3 I1 Cu1 71.22(6) . . ?
Cu1 I3 Cu2 60.35(8) 2_665 . ?
I4 Cu5 I5 112.75(8) . . ?
I4 Cu5 I5 111.80(8) 3_665 . ?
I4 Cu5 I4 114.47(10) . 3_665 ?
I4 Cu5 Cu5 110.06(7) . 3_665 ?
I4 Cu5 Cu5 59.10(8) 3_665 3_665 ?
I4 Cu5 Cu5 60.20(8) . 2_655 ?
I4 Cu5 Cu5 109.16(7) 3_665 2_655 ?
I4 Cu5 Cu4 60.83(6) . . ?
Cu5 Cu5 I5 60.13(4) 3_665 . ?
Cu5 Cu5 I5 60.13(4) 2_655 . ?
Cu5 Cu5 Cu5 60.0 2_655 3_665 ?
Cu4 Cu5 I5 109.41(11) . . ?
Cu4 Cu5 I4 60.46(6) . 3_665 ?
Cu4 Cu5 Cu5 59.83(7) . 3_665 ?
Cu4 Cu5 Cu5 59.83(7) . 2_655 ?
N7 Cu5 I5 101.2(3) . . ?
N7 Cu5 I4 106.9(3) . . ?
N7 Cu5 I4 108.7(3) . 3_665 ?
N7 Cu5 Cu5 141.9(3) . 2_655 ?
N7 Cu5 Cu5 142.8(4) . 3_665 ?
N7 Cu5 Cu4 149.4(4) . . ?
I2 Cu2 I2 114.16(10) 2_665 . ?
I2 Cu2 I3 115.13(10) 2_665 . ?
I2 Cu2 Cu1 62.48(8) 2_665 2_665 ?
I2 Cu2 Cu3 58.02(6) . . ?
I2 Cu2 Cu3 59.80(6) 2_665 . ?
I3 Cu2 I2 112.43(9) . . ?
I3 Cu2 Cu3 119.68(14) . . ?
Cu1 Cu2 I2 113.89(11) 2_665 . ?
Cu1 Cu2 I3 58.62(8) 2_665 . ?
Cu1 Cu2 Cu3 72.06(11) 2_665 . ?
N4 Cu2 I2 110.0(4) . 2_665 ?
N4 Cu2 I2 93.0(4) . . ?
N4 Cu2 I3 109.9(4) . . ?
N4 Cu2 Cu1 153.0(4) . 2_665 ?
N4 Cu2 Cu3 128.8(4) . . ?
I2 Cu1 I1 100.24(9) . . ?
I3 Cu1 I2 113.82(11) 3_565 . ?
I3 Cu1 I1 113.86(10) 3_565 . ?
I3 Cu1 Cu2 61.03(9) 3_565 3_565 ?
Cu2 Cu1 I2 58.61(8) 3_565 . ?
Cu2 Cu1 I1 99.35(10) 3_565 . ?
N2 Cu1 I2 104.3(4) . . ?
N2 Cu1 I1 109.8(4) . . ?
N2 Cu1 I3 113.6(4) . 3_565 ?
N2 Cu1 Cu2 148.9(4) . 3_565 ?
I2 Cu3 I2 114.22(8) 3_565 . ?
I2 Cu3 I2 114.22(8) 3_565 2_665 ?
I2 Cu3 I2 114.22(8) 2_665 . ?
I2 Cu3 Cu2 57.03(6) . 3_565 ?
I2 Cu3 Cu2 157.15(19) 2_665 3_565 ?
I2 Cu3 Cu2 60.84(6) 3_565 3_565 ?
I2 Cu3 Cu2 57.03(6) 2_665 . ?
I2 Cu3 Cu2 157.15(19) . 2_665 ?
I2 Cu3 Cu2 157.15(19) 3_565 . ?
I2 Cu3 Cu2 57.03(6) 3_565 2_665 ?
I2 Cu3 Cu2 60.84(6) 2_665 2_665 ?
I2 Cu3 Cu2 60.84(6) . . ?
I1 Cu3 I2 104.16(10) . . ?
I1 Cu3 I2 104.16(10) . 3_565 ?
I1 Cu3 I2 104.16(10) . 2_665 ?
I1 Cu3 Cu2 98.61(11) . 3_565 ?
I1 Cu3 Cu2 98.61(11) . . ?
I1 Cu3 Cu2 98.61(11) . 2_665 ?
Cu2 Cu3 Cu2 117.80(5) 2_665 . ?
Cu2 Cu3 Cu2 117.80(5) 2_665 3_565 ?
Cu2 Cu3 Cu2 117.80(5) 3_565 . ?
I4 Cu4 I4 112.33(11) 2_655 . ?
I4 Cu4 I4 112.33(11) . 3_665 ?
I4 Cu4 I4 112.33(11) 2_655 3_665 ?
Cu5 Cu4 I4 59.05(9) 2_655 2_655 ?
Cu5 Cu4 I4 59.05(9) 3_665 3_665 ?
Cu5 Cu4 I4 109.0(2) 2_655 3_665 ?
Cu5 Cu4 I4 59.78(9) . 3_665 ?
Cu5 Cu4 I4 59.78(9) 2_655 . ?
Cu5 Cu4 I4 109.0(2) . 2_655 ?
Cu5 Cu4 I4 109.0(2) 3_665 . ?
Cu5 Cu4 I4 59.78(9) 3_665 2_655 ?
Cu5 Cu4 I4 59.05(9) . . ?
Cu5 Cu4 Cu5 60.35(15) 3_665 . ?
Cu5 Cu4 Cu5 60.35(15) 2_655 . ?
Cu5 Cu4 Cu5 60.35(15) 2_655 3_665 ?
N8 Cu4 I4 106.44(13) . 2_655 ?
N8 Cu4 I4 106.44(13) . 3_665 ?
N8 Cu4 I4 106.44(13) . . ?
N8 Cu4 Cu5 144.52(9) . . ?
N8 Cu4 Cu5 144.52(9) . 3_665 ?
N8 Cu4 Cu5 144.52(9) . 2_655 ?
N5 P2 N5 103.2(6) 3_665 . ?
N5 P2 N5 103.2(6) 2_655 . ?
N5 P2 N5 103.2(6) 2_655 3_665 ?
O2 P2 N5 115.2(5) . 2_655 ?
O2 P2 N5 115.2(5) . 3_665 ?
O2 P2 N5 115.2(5) . . ?
O1 P1 N1 114.6(6) . 3 ?
O1 P1 N1 114.6(6) . . ?
O1 P1 N1 114.6(6) . 2 ?
N1 P1 N1 103.9(7) . 3 ?
N1 P1 N1 103.9(7) 3 2 ?
N1 P1 N1 103.9(7) . 2 ?
O3 P3 N6 114.0(5) . 3 ?
O3 P3 N6 114.0(5) . . ?
O3 P3 N6 114.0(5) . 2 ?
N6 P3 N6 104.6(6) . 2 ?
N6 P3 N6 104.6(6) 3 2 ?
N6 P3 N6 104.6(6) . 3 ?
C25 C21 N6 121.5(13) . . ?
C22 C21 N6 119.4(13) . . ?
C22 C21 C25 119.0(13) . . ?
C21 N6 P3 126.5(10) . . ?
C31 N10 C33 122.1(16) . . ?
C31 N10 C32 120.9(16) . . ?
C32 N10 C33 116.7(16) . . ?
N2 C13 C14 122.2(17) . . ?
C28 N9 C29 120.4(17) . . ?
C28 N9 C30 121.9(18) . . ?
C29 N9 C30 117.7(18) . . ?
C15 C11 N1 117.6(15) . . ?
C12 C11 N1 124.2(14) . . ?
C12 C11 C15 118.2(16) . . ?
C16 N4 Cu2 116.9(11) . . ?
C16 N4 C20 118.5(14) . . ?
C20 N4 Cu2 124.6(11) . . ?
C17 N5 P2 123.7(11) . . ?
C11 N1 P1 127.2(11) . . ?
C22 N7 Cu5 123.0(10) . . ?
C22 N7 C23 117.9(12) . . ?
C23 N7 Cu5 118.5(10) . . ?
C19 C18 C17 118.7(16) . . ?
N4 C16 C17 123.6(14) . . ?
N5 C17 C16 117.0(14) . . ?
C18 C17 N5 124.9(14) . . ?
C18 C17 C16 118.1(13) . . ?
C18 C19 C20 120.0(17) . . ?
C23 C24 C25 120.1(15) . . ?
C11 C15 C14 116.7(18) . . ?
N4 C20 C19 121.1(15) . . ?
C24 C25 C21 117.7(14) . . ?
N7 C22 C21 122.7(13) . . ?
O4 C28 N9 125.3(18) . . ?
N7 C23 C24 122.6(14) . . ?
C13 N2 Cu1 118.0(12) . . ?
C13 N2 C12 116.2(16) . . ?
C12 N2 Cu1 125.7(13) . . ?
N2 C12 C11 126.0(17) . . ?
C13 C14 C15 120.6(17) . . ?
O5 C31 N10 126.2(16) . . ?
C26 N8 Cu4 180.0 . . ?
N8 C26 C27 180.000(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.256
_oxdiff_exptl_absorpt_empirical_full_min 0.691
####################################################################### 
# 
# 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_MCOF-3
_database_code_depnum_ccdc_archive 'CCDC 1971746'
loop_
_audit_author_name
_audit_author_address
'Yu Muxin'
;College of Electronics and Information Science, Fujian Jiangxia University
China
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2019-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            MCOF-3
_chemical_name_systematic        TPTA-Cu4I4-Cu7I7
_chemical_formula_moiety         
'1(C30 H30 Cu7 I7 N12 P2 S2), 1(C17 H18 Cu4 I4 N7 P1 S1), 6(C2 H3 N)'
_chemical_formula_sum            'C59 H66 Cu11 I11 N25 P3 S3'
_chemical_formula_weight         3409.30
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P S Cu I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   14.2032(2)
_cell_length_b                   14.2032(2)
_cell_length_c                   41.3141(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7217.7(2)
_cell_formula_units_Z            2.999997
_cell_measurement_reflns_used    8570
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.7320
_cell_measurement_theta_min      3.7310
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    31.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4770
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            14749
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.764
_diffrn_reflns_theta_min         3.749
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -10.00   1.00    1.75    --  -41.20 125.00   0.00   37
  2  ω   -115.00 -27.00   1.00    1.75    --  -41.20 -38.00 -90.00   88
  3  ω   -107.00  -1.00   1.00    1.75    --  -41.20 -19.00 150.00  106
  4  ω    -89.00 -49.00   1.00    1.75    --  -41.20 125.00   0.00   40
  5  ω     23.00  82.00   1.00    1.75    --   41.20-125.00-150.00   59
  6  ω     65.00 117.00   1.00    5.50    --  106.18-125.00 -90.00   52
  7  ω     32.00 124.00   1.00    5.50    --  106.18 -77.00 -90.00   92
  8  ω     83.00 126.00   1.00    5.50    --  106.18  75.00 -65.00   43
  9  ω     80.00 169.00   1.00    5.50    --  106.18  45.00  60.00   89
 10  ω    131.00 176.00   1.00    5.50    --  106.18  75.00 -65.00   45
 11  ω     80.00 105.00   1.00    5.50    --  106.18  77.00   0.00   25
 12  ω    119.00 175.00   1.00    5.50    --  106.18  77.00   0.00   56
 13  ω     37.00 117.00   1.00    5.50    --  106.18-125.00 120.00   80
 14  ω    143.00 177.00   1.00    5.50    --  106.18 125.00 -90.00   34
 15  ω     84.00 174.00   1.00    5.50    --  106.18  61.00 -30.00   90
 16  ω     94.00 150.00   1.00    5.50    --  106.18 125.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1056591000
_diffrn_orient_matrix_UB_12      0.0391873000
_diffrn_orient_matrix_UB_13      -0.0194618000
_diffrn_orient_matrix_UB_21      -0.0606303000
_diffrn_orient_matrix_UB_22      -0.0952576000
_diffrn_orient_matrix_UB_23      -0.0238039000
_diffrn_orient_matrix_UB_31      -0.0291444000
_diffrn_orient_matrix_UB_32      0.0712117000
_diffrn_orient_matrix_UB_33      -0.0210989000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.877
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                5940
_reflns_number_total             5991
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.017(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+57.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C25)
3. Others
 Fixed Sof: H1A(0.33333) H1B(0.33333) H1C(0.33333)
4.a Riding coordinates:
 N4(H4), N6(H6), N2(H2)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C20(H20), C17(H17), C10(H10), C12(H12), C22(H22),
 C19(H19), C11(H11), C16(H16), C24(H24), C23(H23)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.65815(4) 0.51060(5) 0.53709(2) 0.01373(14) Uani 1 1 d . . . . .
I5 I 0.28352(5) 0.46286(5) 0.36391(2) 0.01436(14) Uani 1 1 d . . . . .
I3 I 0.96034(5) 0.64999(5) 0.59229(2) 0.01891(15) Uani 1 1 d . . . . .
I2 I 0.666667 0.333333 0.62204(2) 0.0152(2) Uani 1 3 d S T P . .
I4 I 0.333333 0.666667 0.45345(2) 0.0169(2) Uani 1 3 d S T P . .
Cu1 Cu 0.86062(13) 0.52839(12) 0.54149(4) 0.0187(3) Uani 1 1 d . . . . .
Cu4 Cu 0.42000(12) 0.63643(11) 0.39851(4) 0.0155(3) Uani 1 1 d . . . . .
Cu2 Cu 0.56018(13) 0.43330(13) 0.59539(4) 0.0195(3) Uani 1 1 d . . . . .
Cu5 Cu 0.333333 0.666667 0.34643(6) 0.0183(5) Uani 1 3 d S T P . .
Cu3 Cu 0.666667 0.333333 0.55759(6) 0.0204(5) Uani 1 3 d S T P . .
P3 P 0.666667 0.333333 0.42424(9) 0.0102(7) Uani 1 3 d S T P . .
P1 P 1.000000 1.000000 0.46099(10) 0.0112(7) Uani 1 3 d S T P . .
S3 S 0.666667 0.333333 0.47037(10) 0.0184(8) Uani 1 3 d S T P . .
S1 S 1.000000 1.000000 0.41426(10) 0.0186(8) Uani 1 3 d S T P . .
P2 P 0.333333 0.666667 0.63192(10) 0.0123(7) Uani 1 3 d S T P . .
S2 S 0.333333 0.666667 0.58533(10) 0.0174(8) Uani 1 3 d S T P . .
N5 N 0.5357(7) 0.6077(7) 0.4160(2) 0.0153(16) Uani 1 1 d . . . . .
N3 N 0.9275(7) 0.6256(7) 0.5015(2) 0.0161(16) Uani 1 1 d . . . . .
C14 C 0.5175(8) 0.5972(8) 0.6255(2) 0.0154(18) Uani 1 1 d . . . . .
H14 H 0.444050 0.542339 0.622036 0.018 Uiso 1 1 calc R . . . .
N4 N 0.9409(7) 0.8796(6) 0.4789(2) 0.0135(15) Uani 1 1 d . . . . .
H4 H 0.870315 0.852572 0.476964 0.016 Uiso 1 1 d R . . . .
N6 N 0.6162(7) 0.4031(6) 0.40624(19) 0.0121(15) Uani 1 1 d . . . . .
H6 H 0.548938 0.357202 0.400364 0.015 Uiso 1 1 d R . . . .
N1 N 0.5958(7) 0.5772(7) 0.6172(2) 0.0167(16) Uani 1 1 d . . . . .
C15 C 0.9829(8) 0.6112(8) 0.4777(3) 0.0173(19) Uani 1 1 d . . . . .
H15 H 0.990564 0.548538 0.478081 0.021 Uiso 1 1 calc R . . . .
C20 C 0.5434(8) 0.5218(7) 0.4061(2) 0.0130(17) Uani 1 1 d . . . . .
H20 H 0.493066 0.474727 0.390406 0.016 Uiso 1 1 calc R . . . .
N8 N 0.4233(8) 0.2732(8) 0.3625(2) 0.0225(19) Uani 1 1 d . . . . .
N2 N 0.4542(7) 0.7151(7) 0.6495(2) 0.0151(16) Uani 1 1 d . . . . .
H2 H 0.444302 0.702725 0.670473 0.018 Uiso 1 1 d R . . . .
C21 C 0.6205(7) 0.4983(7) 0.4176(2) 0.0135(17) Uani 1 1 d . . . . .
C17 C 1.0185(8) 0.7769(8) 0.4515(2) 0.0183(19) Uani 1 1 d . . . . .
H17 H 1.049961 0.828116 0.434409 0.022 Uiso 1 1 calc R . . . .
C10 C 0.7006(9) 0.6549(10) 0.6218(3) 0.022(2) Uani 1 1 d . . . . .
H10 H 0.756684 0.640492 0.615739 0.027 Uiso 1 1 calc R . . . .
C13 C 0.5387(8) 0.6965(8) 0.6394(2) 0.0125(17) Uani 1 1 d . . . . .
C12 C 0.6460(8) 0.7765(8) 0.6440(3) 0.019(2) Uani 1 1 d . . . . .
H12 H 0.663523 0.845020 0.652862 0.022 Uiso 1 1 calc R . . . .
C18 C 0.9598(7) 0.7916(7) 0.4764(2) 0.0109(16) Uani 1 1 d . . . . .
C22 C 0.6972(8) 0.5698(8) 0.4398(3) 0.020(2) Uani 1 1 d . . . . .
H22 H 0.753037 0.557749 0.447763 0.024 Uiso 1 1 calc R . . . .
C19 C 0.9182(8) 0.7149(8) 0.5008(2) 0.0146(18) Uani 1 1 d . . . . .
H19 H 0.880708 0.726174 0.518036 0.018 Uiso 1 1 calc R . . . .
C11 C 0.7284(9) 0.7544(10) 0.6351(3) 0.024(2) Uani 1 1 d . . . . .
H11 H 0.802615 0.807500 0.638335 0.028 Uiso 1 1 calc R . . . .
C16 C 1.0292(9) 0.6847(9) 0.4527(3) 0.021(2) Uani 1 1 d . . . . .
H16 H 1.068514 0.672373 0.436221 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6083(9) 0.6755(9) 0.4380(3) 0.023(2) Uani 1 1 d . . . . .
H24 H 0.603358 0.736212 0.445358 0.028 Uiso 1 1 calc R . . . .
C23 C 0.6897(9) 0.6588(9) 0.4500(3) 0.025(2) Uani 1 1 d . . . . .
H23 H 0.740345 0.708226 0.465276 0.030 Uiso 1 1 calc R . . . .
N9 N 0.7699(12) 0.8366(10) 0.5259(4) 0.049(4) Uani 1 1 d . . . . .
C29 C 0.6823(15) 0.7992(12) 0.5336(4) 0.048(4) Uani 1 1 d . . . . .
C27 C 0.3452(12) 0.1899(15) 0.3629(3) 0.048(4) Uani 1 1 d . . . . .
C28 C 0.2491(15) 0.0791(18) 0.3643(5) 0.071(7) Uani 1 1 d . . . . .
H28A H 0.202978 0.067256 0.345375 0.106 Uiso 1 1 calc GR . . . .
H28B H 0.207712 0.071372 0.384081 0.106 Uiso 1 1 calc GR . . . .
H28C H 0.273191 0.025336 0.364409 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.333333 0.666667 0.2722(6) 0.055(5) Uani 1 3 d S T P . .
N7 N 0.333333 0.666667 0.2990(4) 0.021(3) Uani 1 3 d S T P . .
C30 C 0.5707(15) 0.7506(16) 0.5430(5) 0.062(5) Uani 1 1 d . . . . .
H30A H 0.536761 0.786581 0.531692 0.092 Uiso 1 1 calc GR . . . .
H30B H 0.566145 0.758570 0.566454 0.092 Uiso 1 1 calc GR . . . .
H30C H 0.532713 0.673170 0.537405 0.092 Uiso 1 1 calc GR . . . .
C1 C 0.333333 0.666667 0.2367(6) 0.055(5) Uani 1 3 d S T P . .
H1A H 0.258290 0.632007 0.228764 0.082 Uiso 0.3333 1 calc GR . . A -1
H1B H 0.367993 0.626283 0.228764 0.082 Uiso 0.3333 1 calc GR . . A -1
H1C H 0.373717 0.741710 0.228764 0.082 Uiso 0.3333 1 calc GR . . A -1


_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
I1 Cu1 2.5996(16) 2_655 ?
I1 Cu1 2.7640(17) . ?
I1 Cu2 2.7232(17) . ?
I1 Cu3 2.7157(10) . ?
I5 Cu4 2.7027(16) 3_565 ?
I5 Cu4 2.6645(15) . ?
I5 Cu5 2.7117(9) . ?
I3 Cu1 2.6360(17) . ?
I3 Cu2 2.6007(17) 3_665 ?
I2 Cu2 2.7682(16) . ?
I2 Cu2 2.7682(16) 2_655 ?
I2 Cu2 2.7682(17) 3_665 ?
I2 Cu3 2.663(3) . ?
I4 Cu4 2.7167(18) . ?
I4 Cu4 2.7166(18) 2_665 ?
I4 Cu4 2.7166(18) 3_565 ?
Cu1 I1 2.5996(16) 3_665 ?
Cu1 Cu2 2.607(2) 3_665 ?
Cu1 Cu3 2.8416(17) . ?
Cu1 N3 2.054(9) . ?
Cu4 I5 2.7028(16) 2_665 ?
Cu4 Cu4 2.585(2) 2_665 ?
Cu4 Cu4 2.585(2) 3_565 ?
Cu4 Cu5 2.619(3) . ?
Cu4 N5 2.015(8) . ?
Cu2 I3 2.6007(17) 2_655 ?
Cu2 Cu1 2.607(2) 2_655 ?
Cu2 Cu3 2.982(2) . ?
Cu2 N1 2.052(9) . ?
Cu5 I5 2.7117(9) 3_565 ?
Cu5 I5 2.7117(9) 2_665 ?
Cu5 Cu4 2.619(3) 3_565 ?
Cu5 Cu4 2.619(3) 2_665 ?
Cu5 N7 1.960(16) . ?
Cu3 I1 2.7157(10) 2_655 ?
Cu3 I1 2.7157(10) 3_665 ?
Cu3 Cu1 2.8416(17) 3_665 ?
Cu3 Cu1 2.8416(17) 2_655 ?
Cu3 Cu2 2.982(2) 3_665 ?
Cu3 Cu2 2.982(2) 2_655 ?
P3 S3 1.906(6) . ?
P3 N6 1.661(8) 2_655 ?
P3 N6 1.661(8) 3_665 ?
P3 N6 1.661(8) . ?
P1 S1 1.931(6) . ?
P1 N4 1.656(8) 2_765 ?
P1 N4 1.656(8) 3_675 ?
P1 N4 1.656(8) . ?
P2 S2 1.925(6) . ?
P2 N2 1.664(8) 2_665 ?
P2 N2 1.664(8) 3_565 ?
P2 N2 1.664(8) . ?
N5 C20 1.342(13) . ?
N5 C24 1.349(14) . ?
N3 C15 1.338(14) . ?
N3 C19 1.339(13) . ?
C14 N1 1.324(13) . ?
C14 C13 1.410(14) . ?
N4 C18 1.406(12) . ?
N6 C21 1.403(12) . ?
N1 C10 1.353(14) . ?
C15 C16 1.381(15) . ?
C20 C21 1.379(14) . ?
N8 C27 1.148(19) . ?
N2 C13 1.414(12) . ?
C21 C22 1.399(14) . ?
C17 C18 1.404(13) . ?
C17 C16 1.392(15) . ?
C10 C11 1.377(17) . ?
C13 C12 1.384(14) . ?
C12 C11 1.403(15) . ?
C18 C19 1.382(13) . ?
C22 C23 1.385(15) . ?
C24 C23 1.384(15) . ?
N9 C29 1.13(2) . ?
C29 C30 1.43(2) . ?
C27 C28 1.48(2) . ?
C25 N7 1.11(3) . ?
C25 C1 1.47(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
Cu1 I1 Cu1 126.25(6) 2_655 . ?
Cu1 I1 Cu2 58.60(5) 2_655 . ?
Cu1 I1 Cu3 64.59(4) 2_655 . ?
Cu2 I1 Cu1 106.10(5) . . ?
Cu3 I1 Cu1 62.46(3) . . ?
Cu3 I1 Cu2 66.49(6) . . ?
Cu4 I5 Cu4 57.59(6) . 3_565 ?
Cu4 I5 Cu5 57.85(5) 3_565 . ?
Cu4 I5 Cu5 58.29(5) . . ?
Cu2 I3 Cu1 59.71(5) 3_665 . ?
Cu2 I2 Cu2 105.23(4) 2_655 3_665 ?
Cu2 I2 Cu2 105.23(4) 2_655 . ?
Cu2 I2 Cu2 105.23(4) 3_665 . ?
Cu3 I2 Cu2 66.56(4) . . ?
Cu3 I2 Cu2 66.56(4) . 2_655 ?
Cu3 I2 Cu2 66.56(4) . 3_665 ?
Cu4 I4 Cu4 56.83(5) 3_565 . ?
Cu4 I4 Cu4 56.83(5) 2_665 3_565 ?
Cu4 I4 Cu4 56.83(5) 2_665 . ?
I1 Cu1 I1 112.83(6) 3_665 . ?
I1 Cu1 I3 117.32(6) 3_665 . ?
I1 Cu1 Cu2 63.07(5) 3_665 3_665 ?
I1 Cu1 Cu3 57.93(4) . . ?
I1 Cu1 Cu3 59.68(4) 3_665 . ?
I3 Cu1 I1 107.81(5) . . ?
I3 Cu1 Cu3 113.19(8) . . ?
Cu2 Cu1 I1 109.31(6) 3_665 . ?
Cu2 Cu1 I3 59.47(5) 3_665 . ?
Cu2 Cu1 Cu3 66.19(7) 3_665 . ?
N3 Cu1 I1 96.8(2) . . ?
N3 Cu1 I1 113.5(2) . 3_665 ?
N3 Cu1 I3 106.4(3) . . ?
N3 Cu1 Cu2 152.9(3) . 3_665 ?
N3 Cu1 Cu3 137.8(3) . . ?
I5 Cu4 I5 115.02(6) . 2_665 ?
I5 Cu4 I4 113.40(5) 2_665 . ?
I5 Cu4 I4 114.64(5) . . ?
Cu4 Cu4 I5 110.60(5) 3_565 2_665 ?
Cu4 Cu4 I5 111.82(5) 2_665 . ?
Cu4 Cu4 I5 61.95(6) 3_565 . ?
Cu4 Cu4 I5 60.47(6) 2_665 2_665 ?
Cu4 Cu4 I4 61.58(3) 2_665 . ?
Cu4 Cu4 I4 61.58(3) 3_565 . ?
Cu4 Cu4 Cu4 60.0 2_665 3_565 ?
Cu4 Cu4 Cu5 60.42(4) 2_665 . ?
Cu4 Cu4 Cu5 60.42(4) 3_565 . ?
Cu5 Cu4 I5 61.76(4) . . ?
Cu5 Cu4 I5 61.25(4) . 2_665 ?
Cu5 Cu4 I4 111.92(6) . . ?
N5 Cu4 I5 107.2(2) . . ?
N5 Cu4 I5 102.5(3) . 2_665 ?
N5 Cu4 I4 102.2(3) . . ?
N5 Cu4 Cu4 146.7(3) . 3_565 ?
N5 Cu4 Cu4 141.0(3) . 2_665 ?
N5 Cu4 Cu5 145.7(3) . . ?
I1 Cu2 I2 104.98(5) . . ?
I1 Cu2 Cu3 56.63(5) . . ?
I3 Cu2 I1 114.25(6) 2_655 . ?
I3 Cu2 I2 114.41(6) 2_655 . ?
I3 Cu2 Cu1 60.82(5) 2_655 2_655 ?
I3 Cu2 Cu3 109.86(5) 2_655 . ?
I2 Cu2 Cu3 55.03(6) . . ?
Cu1 Cu2 I1 58.33(5) 2_655 . ?
Cu1 Cu2 I2 107.12(6) 2_655 . ?
Cu1 Cu2 Cu3 60.68(6) 2_655 . ?
N1 Cu2 I1 99.5(3) . . ?
N1 Cu2 I3 108.6(3) . 2_655 ?
N1 Cu2 I2 114.3(2) . . ?
N1 Cu2 Cu1 137.2(3) . 2_655 ?
N1 Cu2 Cu3 140.6(3) . . ?
I5 Cu5 I5 113.18(5) 3_565 2_665 ?
I5 Cu5 I5 113.18(5) 3_565 . ?
I5 Cu5 I5 113.18(5) 2_665 . ?
Cu4 Cu5 I5 59.95(5) 2_665 2_665 ?
Cu4 Cu5 I5 60.90(5) 3_565 . ?
Cu4 Cu5 I5 60.91(5) . 2_665 ?
Cu4 Cu5 I5 109.30(9) 3_565 2_665 ?
Cu4 Cu5 I5 109.30(9) 2_665 . ?
Cu4 Cu5 I5 60.91(5) 2_665 3_565 ?
Cu4 Cu5 I5 59.95(5) 3_565 3_565 ?
Cu4 Cu5 I5 109.30(9) . 3_565 ?
Cu4 Cu5 I5 59.95(5) . . ?
Cu4 Cu5 Cu4 59.16(7) . 3_565 ?
Cu4 Cu5 Cu4 59.16(7) 2_665 3_565 ?
Cu4 Cu5 Cu4 59.16(7) . 2_665 ?
N7 Cu5 I5 105.44(5) . 2_665 ?
N7 Cu5 I5 105.45(5) . . ?
N7 Cu5 I5 105.44(5) . 3_565 ?
N7 Cu5 Cu4 145.25(5) . 3_565 ?
N7 Cu5 Cu4 145.25(5) . 2_665 ?
N7 Cu5 Cu4 145.25(5) . . ?
I1 Cu3 I1 110.74(5) 3_665 . ?
I1 Cu3 I1 110.74(5) 3_665 2_655 ?
I1 Cu3 I1 110.74(5) 2_655 . ?
I1 Cu3 Cu1 59.60(4) 3_665 3_665 ?
I1 Cu3 Cu1 55.73(4) 2_655 3_665 ?
I1 Cu3 Cu1 59.60(4) . . ?
I1 Cu3 Cu1 55.73(4) 3_665 . ?
I1 Cu3 Cu1 55.73(4) . 2_655 ?
I1 Cu3 Cu1 148.22(11) 3_665 2_655 ?
I1 Cu3 Cu1 148.22(11) 2_655 . ?
I1 Cu3 Cu1 59.60(4) 2_655 2_655 ?
I1 Cu3 Cu1 148.22(11) . 3_665 ?
I1 Cu3 Cu2 56.88(4) 3_665 3_665 ?
I1 Cu3 Cu2 100.45(4) . 3_665 ?
I1 Cu3 Cu2 148.77(5) 2_655 3_665 ?
I1 Cu3 Cu2 148.77(5) 3_665 . ?
I1 Cu3 Cu2 100.46(4) 2_655 . ?
I1 Cu3 Cu2 100.46(4) 3_665 2_655 ?
I1 Cu3 Cu2 56.88(4) . . ?
I1 Cu3 Cu2 148.76(5) . 2_655 ?
I1 Cu3 Cu2 56.88(4) 2_655 2_655 ?
I2 Cu3 I1 108.17(5) . 3_665 ?
I2 Cu3 I1 108.17(5) . 2_655 ?
I2 Cu3 I1 108.17(5) . . ?
I2 Cu3 Cu1 103.54(6) . . ?
I2 Cu3 Cu1 103.54(6) . 2_655 ?
I2 Cu3 Cu1 103.54(6) . 3_665 ?
I2 Cu3 Cu2 58.41(5) . 2_655 ?
I2 Cu3 Cu2 58.41(5) . 3_665 ?
I2 Cu3 Cu2 58.41(5) . . ?
Cu1 Cu3 Cu1 114.69(5) 3_665 . ?
Cu1 Cu3 Cu1 114.69(5) 3_665 2_655 ?
Cu1 Cu3 Cu1 114.69(5) . 2_655 ?
Cu1 Cu3 Cu2 146.54(7) . 2_655 ?
Cu1 Cu3 Cu2 97.68(5) 3_665 3_665 ?
Cu1 Cu3 Cu2 53.13(4) 3_665 2_655 ?
Cu1 Cu3 Cu2 97.68(5) . . ?
Cu1 Cu3 Cu2 146.54(7) 3_665 . ?
Cu1 Cu3 Cu2 53.13(4) 2_655 . ?
Cu1 Cu3 Cu2 97.68(5) 2_655 2_655 ?
Cu1 Cu3 Cu2 53.13(4) . 3_665 ?
Cu1 Cu3 Cu2 146.54(7) 2_655 3_665 ?
Cu2 Cu3 Cu2 95.07(7) 2_655 . ?
Cu2 Cu3 Cu2 95.07(7) 3_665 2_655 ?
Cu2 Cu3 Cu2 95.07(7) 3_665 . ?
N6 P3 S3 116.6(3) 2_655 . ?
N6 P3 S3 116.6(3) 3_665 . ?
N6 P3 S3 116.6(3) . . ?
N6 P3 N6 101.5(4) 3_665 2_655 ?
N6 P3 N6 101.5(4) 2_655 . ?
N6 P3 N6 101.5(4) 3_665 . ?
N4 P1 S1 116.5(3) 2_765 . ?
N4 P1 S1 116.5(3) . . ?
N4 P1 S1 116.5(3) 3_675 . ?
N4 P1 N4 101.6(4) . 2_765 ?
N4 P1 N4 101.6(4) 3_675 2_765 ?
N4 P1 N4 101.6(4) 3_675 . ?
N2 P2 S2 115.9(3) 2_665 . ?
N2 P2 S2 115.9(3) 3_565 . ?
N2 P2 S2 115.9(3) . . ?
N2 P2 N2 102.3(4) 2_665 . ?
N2 P2 N2 102.3(4) . 3_565 ?
N2 P2 N2 102.3(4) 2_665 3_565 ?
C20 N5 Cu4 121.4(7) . . ?
C20 N5 C24 118.2(9) . . ?
C24 N5 Cu4 120.4(7) . . ?
C15 N3 Cu1 126.7(7) . . ?
C15 N3 C19 118.1(9) . . ?
C19 N3 Cu1 115.1(7) . . ?
N1 C14 C13 122.6(9) . . ?
C18 N4 P1 131.4(7) . . ?
C21 N6 P3 127.0(7) . . ?
C14 N1 Cu2 120.9(7) . . ?
C14 N1 C10 119.2(9) . . ?
C10 N1 Cu2 119.8(7) . . ?
N3 C15 C16 122.0(9) . . ?
N5 C20 C21 123.5(9) . . ?
C13 N2 P2 126.2(7) . . ?
C20 C21 N6 117.5(8) . . ?
C20 C21 C22 118.2(9) . . ?
C22 C21 N6 124.3(9) . . ?
C16 C17 C18 117.8(9) . . ?
N1 C10 C11 121.9(10) . . ?
C14 C13 N2 122.0(9) . . ?
C12 C13 C14 118.2(9) . . ?
C12 C13 N2 119.8(8) . . ?
C13 C12 C11 118.8(9) . . ?
C17 C18 N4 125.3(9) . . ?
C19 C18 N4 116.7(8) . . ?
C19 C18 C17 117.9(9) . . ?
C23 C22 C21 118.4(9) . . ?
N3 C19 C18 123.9(9) . . ?
C10 C11 C12 119.3(10) . . ?
C15 C16 C17 120.1(10) . . ?
N5 C24 C23 121.7(10) . . ?
C24 C23 C22 119.9(10) . . ?
N9 C29 C30 179(2) . . ?
N8 C27 C28 176(2) . . ?
N7 C25 C1 180.0 . . ?
C25 N7 Cu5 180.0 . . ?

_olex2_date_sample_data_collection 2018-11-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.768
_oxdiff_exptl_absorpt_empirical_full_min 0.682
####################################################################### 
# 
# 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_MCOF-2
_database_code_depnum_ccdc_archive 'CCDC 1971745'
loop_
_audit_author_name
_audit_author_address
'Yu Muxin'
;College of Electronics and Information Science, Fujian Jiangxia University
China
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_MCOF-2              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02112 Ang.
RESPONSE: Author Response: Though we tried our best to collect the diffraction data and refine the structure, the weak diffractions and also the disorder result in Low Bond Precision on C-C bonds.
;
# Added during the CSD deposition process: Friday 13 December 2019 03:27 AM
# end Validation Reply Form

_audit_creation_date             2019-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            MCOF-2
_chemical_name_systematic        TPPA-Cu6I5-Cu6I7
_chemical_formula_moiety         
'1(C30 H30 Cu6 I7 N12 O2 P2), 1(C30 H30 Cu6 I5 N12 O2 P2)'
_chemical_formula_sum            'C60 H60 Cu12 I12 N24 O4 P4'
_chemical_formula_weight         3590.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu I P Eu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   14.3503(2)
_cell_length_b                   14.3503(2)
_cell_length_c                   42.0598(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7501.0(3)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    7582
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      72.5370
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   0.218
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    21.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            28103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.236
_diffrn_reflns_theta_min         3.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00   41.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492   19.0000  -90.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega   28.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega   79.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872   45.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -30.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00  140.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.2872  -77.0000    0.0000 112

#__ type_ start__ end____ width___ exp.time_
  6 omega -116.00  -14.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  -38.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega -119.00   -6.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1492  -77.0000  150.0000 113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0237367000
_diffrn_orient_matrix_UB_12      -0.0605918000
_diffrn_orient_matrix_UB_13      -0.0260774000
_diffrn_orient_matrix_UB_21      0.1169291000
_diffrn_orient_matrix_UB_22      0.0503745000
_diffrn_orient_matrix_UB_23      0.0118942000
_diffrn_orient_matrix_UB_31      -0.0337782000
_diffrn_orient_matrix_UB_32      -0.0956203000
_diffrn_orient_matrix_UB_33      0.0228124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4223
_reflns_number_total             5053
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.441
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         5053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1432P)²+149.2724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.2683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C9)
Uanis(C3) = Uanis(C4)
Uanis(C6) = Uanis(C7)
Uanis(P1) = Uanis(O1)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), N2(H2), C7(H7), C1(H1), C10(H10), C6(H6), C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I4 I 0.000000 0.000000 0.500000 0.0242(4) Uani 1 6 d S T P . .
I2 I -0.18457(8) 0.28497(8) 0.750000 0.0418(3) Uani 1 2 d S T P . .
I3 I -0.15628(7) 0.04290(6) 0.58479(2) 0.0442(3) Uani 1 1 d . . . . .
I1 I -0.333333 0.333333 0.66402(4) 0.0509(4) Uani 1 3 d S T P . .
Cu2 Cu 0.02784(14) 0.12528(14) 0.55469(6) 0.0472(6) Uani 1 1 d . . . . .
Cu1 Cu -0.21362(16) 0.42197(18) 0.71492(6) 0.0537(6) Uani 1 1 d . . . . .
P2 P 0.333333 0.666667 0.51693(12) 0.0241(9) Uani 1 3 d S T P . .
P1 P 0.333333 0.666667 0.68256(12) 0.0267(9) Uani 1 3 d S T P . .
O2 O 0.333333 0.666667 0.4814(3) 0.036(3) Uani 1 3 d S T P . .
N4 N 0.2795(6) 0.5470(6) 0.5332(2) 0.0230(18) Uani 1 1 d . . . . .
N3 N 0.0612(7) 0.2663(7) 0.5349(3) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.1136(8) 0.4553(8) 0.5013(3) 0.0279(15) Uani 1 1 d . . . A 1
H8 H 0.129608 0.519727 0.490457 0.033 Uiso 1 1 calc R . . A 1
N1 N -0.0677(8) 0.5367(9) 0.6979(3) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.1806(8) 0.4555(8) 0.5234(3) 0.0279(15) Uani 1 1 d . . . A 1
N2 N 0.2123(8) 0.5992(8) 0.6988(3) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.203295 0.555107 0.714569 0.050 Uiso 1 1 calc R . . . .
C7 C 0.0197(10) 0.3589(9) 0.4944(4) 0.044(2) Uani 1 1 d . . . . .
H7 H -0.025855 0.356246 0.477652 0.053 Uiso 1 1 calc R . . A .
C1 C 0.0225(11) 0.5358(10) 0.7054(4) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.020113 0.487815 0.721354 0.056 Uiso 1 1 calc R . . . .
C10 C 0.1483(8) 0.3583(8) 0.5413(3) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.192177 0.360953 0.558550 0.032 Uiso 1 1 calc R . . A .
C2 C 0.1249(11) 0.6073(9) 0.6895(3) 0.040(3) Uani 1 1 d . . . . .
C6 C -0.0067(10) 0.2694(9) 0.5116(4) 0.044(2) Uani 1 1 d . . . . .
H6 H -0.073746 0.206322 0.507632 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1266(14) 0.6852(16) 0.6686(5) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.193963 0.743388 0.661914 0.085 Uiso 1 1 calc R . . . .
C5 C -0.0640(13) 0.6081(13) 0.6763(5) 0.062(4) Uani 1 1 d . . . . .
H5 H -0.126949 0.612859 0.672853 0.074 Uiso 1 1 calc R . . . .
C4 C 0.0336(13) 0.6790(16) 0.6577(5) 0.070(4) Uani 1 1 d . . . . .
H4 H 0.032084 0.717550 0.639511 0.085 Uiso 1 1 calc R . . . .
O1 O 0.333333 0.666667 0.6481(3) 0.0267(9) Uani 1 3 d S T P . .
H4A H 0.336(10) 0.567(10) 0.551(3) 0.032 Uiso 1 1 d R . . 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
I4 Cu2 2.822(2) 7_556 ?
I4 Cu2 2.822(2) 9_556 ?
I4 Cu2 2.822(2) 11_556 ?
I4 Cu2 2.822(2) . ?
I4 Cu2 2.822(2) 3 ?
I4 Cu2 2.822(2) 5 ?
I2 Cu1 2.691(2) 8_457 ?
I2 Cu1 2.652(2) 10_557 ?
I2 Cu1 2.691(2) 5_455 ?
I2 Cu1 2.652(2) . ?
I3 Cu2 2.599(2) 3 ?
I3 Cu2 2.619(2) . ?
I1 Cu1 2.640(3) 5_455 ?
I1 Cu1 2.640(3) 3_565 ?
I1 Cu1 2.640(3) . ?
Cu2 Cu2 2.832(3) 5 ?
Cu2 Cu2 2.832(3) 3 ?
Cu2 N3 2.013(10) . ?
Cu1 Cu1 2.674(4) 5_455 ?
Cu1 Cu1 2.951(5) 10_557 ?
Cu1 Cu1 2.674(4) 3_565 ?
Cu1 N1 2.040(12) . ?
P2 O2 1.493(14) . ?
P2 N4 1.640(8) . ?
P2 N4 1.640(8) 3_665 ?
P2 N4 1.640(8) 5_565 ?
P1 N2 1.656(11) 3_665 ?
P1 N2 1.656(11) . ?
P1 N2 1.656(11) 5_565 ?
P1 O1 1.449(14) . ?
N4 C9 1.430(13) . ?
N4 H4A 1.04(13) . ?
N3 C10 1.314(14) . ?
N3 C6 1.398(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.335(16) . ?
C8 C7 1.396(16) . ?
N1 C1 1.337(17) . ?
N1 C5 1.35(2) . ?
C9 C10 1.442(14) . ?
N2 H2 0.8800 . ?
N2 C2 1.373(17) . ?
C7 H7 0.9500 . ?
C7 C6 1.351(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.47(2) . ?
C10 H10 0.9500 . ?
C2 C3 1.412(19) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.48(2) . ?
C4 H4 0.9500 . ?

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
Cu2 I4 Cu2 60.24(6) 7_556 11_556 ?
Cu2 I4 Cu2 180.0 3 9_556 ?
Cu2 I4 Cu2 119.76(7) 9_556 . ?
Cu2 I4 Cu2 119.76(6) 5 9_556 ?
Cu2 I4 Cu2 60.24(6) 5 . ?
Cu2 I4 Cu2 60.24(6) 3 . ?
Cu2 I4 Cu2 119.76(7) 7_556 3 ?
Cu2 I4 Cu2 119.76(6) 7_556 5 ?
Cu2 I4 Cu2 119.76(6) 11_556 3 ?
Cu2 I4 Cu2 180.0 7_556 . ?
Cu2 I4 Cu2 60.24(6) 5 3 ?
Cu2 I4 Cu2 180.00(6) 11_556 5 ?
Cu2 I4 Cu2 119.76(6) 11_556 . ?
Cu2 I4 Cu2 60.24(6) 11_556 9_556 ?
Cu2 I4 Cu2 60.24(6) 7_556 9_556 ?
Cu1 I2 Cu1 67.59(11) 10_557 . ?
Cu1 I2 Cu1 60.06(10) . 5_455 ?
Cu1 I2 Cu1 96.36(9) 10_557 5_455 ?
Cu1 I2 Cu1 66.49(11) 5_455 8_457 ?
Cu1 I2 Cu1 96.36(9) . 8_457 ?
Cu1 I2 Cu1 60.06(10) 10_557 8_457 ?
Cu2 I3 Cu2 65.75(9) 3 . ?
Cu1 I1 Cu1 60.87(9) 5_455 3_565 ?
Cu1 I1 Cu1 60.87(9) 5_455 . ?
Cu1 I1 Cu1 60.87(9) . 3_565 ?
I4 Cu2 Cu2 59.88(3) . 3 ?
I4 Cu2 Cu2 59.88(3) . 5 ?
I3 Cu2 I4 108.48(7) . . ?
I3 Cu2 I4 109.07(7) 5 . ?
I3 Cu2 I3 119.76(10) 5 . ?
I3 Cu2 Cu2 108.50(6) . 5 ?
I3 Cu2 Cu2 109.09(6) 5 3 ?
I3 Cu2 Cu2 56.78(7) . 3 ?
I3 Cu2 Cu2 57.47(7) 5 5 ?
Cu2 Cu2 Cu2 60.001(1) 5 3 ?
N3 Cu2 I4 101.0(3) . . ?
N3 Cu2 I3 109.4(3) . . ?
N3 Cu2 I3 107.5(3) . 5 ?
N3 Cu2 Cu2 141.4(3) . 5 ?
N3 Cu2 Cu2 142.7(3) . 3 ?
I2 Cu1 I2 111.72(10) . 3_565 ?
I2 Cu1 Cu1 60.69(9) . 5_455 ?
I2 Cu1 Cu1 56.20(6) . 10_557 ?
I2 Cu1 Cu1 109.68(7) . 3_565 ?
I2 Cu1 Cu1 56.76(5) 3_565 10_557 ?
I1 Cu1 I2 112.28(8) . 3_565 ?
I1 Cu1 I2 113.55(8) . . ?
I1 Cu1 Cu1 59.56(4) . 3_565 ?
I1 Cu1 Cu1 144.20(5) . 10_557 ?
I1 Cu1 Cu1 59.56(4) . 5_455 ?
Cu1 Cu1 I2 108.51(7) 5_455 3_565 ?
Cu1 Cu1 I2 59.25(8) 3_565 3_565 ?
Cu1 Cu1 Cu1 59.999(1) 3_565 5_455 ?
Cu1 Cu1 Cu1 90.0 3_565 10_557 ?
Cu1 Cu1 Cu1 89.999(1) 5_455 10_557 ?
N1 Cu1 I2 108.4(3) . . ?
N1 Cu1 I2 105.0(4) . 3_565 ?
N1 Cu1 I1 105.2(4) . . ?
N1 Cu1 Cu1 110.5(4) . 10_557 ?
N1 Cu1 Cu1 146.4(4) . 5_455 ?
N1 Cu1 Cu1 141.9(3) . 3_565 ?
O2 P2 N4 114.7(4) . 3_665 ?
O2 P2 N4 114.7(4) . 5_565 ?
O2 P2 N4 114.7(4) . . ?
N4 P2 N4 103.7(4) 5_565 . ?
N4 P2 N4 103.7(4) . 3_665 ?
N4 P2 N4 103.7(4) 5_565 3_665 ?
N2 P1 N2 104.1(5) 5_565 . ?
N2 P1 N2 104.1(5) 5_565 3_665 ?
N2 P1 N2 104.1(5) . 3_665 ?
O1 P1 N2 114.4(4) . 5_565 ?
O1 P1 N2 114.4(4) . 3_665 ?
O1 P1 N2 114.4(4) . . ?
P2 N4 H4A 97(7) . . ?
C9 N4 P2 124.9(7) . . ?
C10 N3 Cu2 123.6(8) . . ?
C10 N3 C6 116.0(10) . . ?
C6 N3 Cu2 120.2(7) . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.9(11) . . ?
C7 C8 H8 120.6 . . ?
C1 N1 Cu1 121.2(10) . . ?
C1 N1 C5 119.6(13) . . ?
C5 N1 Cu1 118.9(9) . . ?
N4 C9 C10 115.4(10) . . ?
C8 C9 N4 125.9(10) . . ?
C8 C9 C10 118.5(10) . . ?
P1 N2 H2 117.7 . . ?
C2 N2 P1 124.6(10) . . ?
C2 N2 H2 117.7 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.3(12) . . ?
C6 C7 H7 119.9 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(13) . . ?
C2 C1 H1 119.3 . . ?
N3 C10 C9 123.3(11) . . ?
N3 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C2 C1 116.6(11) . . ?
N2 C2 C3 126.1(13) . . ?
C3 C2 C1 116.9(13) . . ?
N3 C6 H6 118.8 . . ?
C7 C6 N3 122.4(11) . . ?
C7 C6 H6 118.8 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(16) . . ?
C4 C3 H3 119.2 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.8(13) . . ?
C4 C5 H5 118.6 . . ?
C3 C4 C5 115.1(15) . . ?
C3 C4 H4 122.4 . . ?
C5 C4 H4 122.4 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.102 -0.942 0.250 1849.2 601.7 ?
2 -0.654 -0.409 0.750 1849.2 612.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
