#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/41/4124143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4124143
loop_
_publ_author_name
'Liu, Wei'
'Fang, Yang'
'Wei, George Z.'
'Teat, Simon J.'
'Xiong, Kecai'
'Hu, Zhichao'
'Lustig, William P.'
'Li, Jing'
_publ_section_title
;
 A Family of Highly Efficient CuI-Based Lighting Phosphors Prepared by a
 Systematic, Bottom-up Synthetic Approach.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9400
_journal_page_last               9408
_journal_paper_doi               10.1021/jacs.5b04840
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C49 H44 Cu2 I2 N2 P2'
_chemical_formula_weight         1103.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.613(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2151(5)
_cell_length_b                   13.5525(5)
_cell_length_c                   25.3512(9)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.46
_cell_volume                     4525.6(3)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46040
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.826
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0181P)²+3.7996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7874
_reflns_number_total             10005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b04840_si_007.cif
_cod_data_source_block           wl9-16a_a
_cod_depositor_comments
'Adding full bibliography for 4124139--4124146.cif.'
_cod_database_code               4124143
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.752
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.28377(3) 0.76366(3) 0.63027(2) 0.05095(9) Uani 1 1 d . . . . .
Cu2 Cu 0.20654(3) 0.97317(3) 0.61484(2) 0.05257(9) Uani 1 1 d . . . . .
I1 I 0.09049(2) 0.80977(2) 0.60291(2) 0.05477(6) Uani 1 1 d . . . . .
I2 I 0.39397(2) 0.92468(2) 0.65591(2) 0.06062(7) Uani 1 1 d . . . . .
N1 N 0.27311(18) 0.6908(2) 0.70140(10) 0.0595(7) Uani 1 1 d . . . . .
C1 C 0.3477(3) 0.6928(4) 0.73950(16) 0.1002(16) Uani 1 1 d . . . . .
H1A H 0.3977 0.7408 0.7379 0.120 Uiso 1 1 calc R U . . .
C2 C 0.3554(3) 0.6280(4) 0.78133(15) 0.0986(15) Uani 1 1 d . . . . .
H2A H 0.4107 0.6320 0.8063 0.118 Uiso 1 1 calc R U . . .
C3 C 0.2828(2) 0.5577(3) 0.78670(12) 0.0587(8) Uani 1 1 d . . . . .
C4 C 0.2033(2) 0.5583(3) 0.74808(12) 0.0621(8) Uani 1 1 d . . . . .
H4A H 0.1502 0.5137 0.7499 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2019(2) 0.6244(3) 0.70686(12) 0.0593(8) Uani 1 1 d . . . . .
H5A H 0.1473 0.6222 0.6813 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2902(3) 0.4892(3) 0.83343(13) 0.0683(9) Uani 1 1 d . . . . .
H6A H 0.2922 0.5289 0.8653 0.082 Uiso 1 1 calc R U . . .
H6B H 0.3542 0.4542 0.8338 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2065(3) 0.4138(3) 0.83601(12) 0.0623(8) Uani 1 1 d . . . . .
H7A H 0.2029 0.3739 0.8042 0.075 Uiso 1 1 calc R U . . .
H7B H 0.1421 0.4477 0.8373 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2235(3) 0.3467(2) 0.88421(12) 0.0654(9) Uani 1 1 d . . . . .
H8A H 0.1707 0.2968 0.8823 0.078 Uiso 1 1 calc R U . . .
H8B H 0.2879 0.3130 0.8824 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2944(3) 0.4229(3) 1.02588(13) 0.0648(9) Uani 1 1 d . . . . .
H9A H 0.3460 0.4090 1.0520 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2987(3) 0.3795(3) 0.97724(13) 0.0654(9) Uani 1 1 d . . . . .
H10A H 0.3522 0.3375 0.9712 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2241(2) 0.3980(2) 0.93728(11) 0.0516(7) Uani 1 1 d . . . . .
C12 C 0.1487(2) 0.4619(2) 0.94915(12) 0.0572(7) Uani 1 1 d . . . . .
H12A H 0.0969 0.4778 0.9235 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1497(2) 0.5024(2) 0.99856(12) 0.0560(7) Uani 1 1 d . . . . .
H13A H 0.0976 0.5456 1.0053 0.067 Uiso 1 1 calc R U . . .
N2 N 0.22078(17) 0.48371(18) 1.03778(9) 0.0490(5) Uani 1 1 d . . . . .
P1 P 0.35978(5) 0.66681(5) 0.57352(3) 0.04345(16) Uani 1 1 d . . . . .
C14 C 0.2887(2) 0.5588(2) 0.54851(14) 0.0595(8) Uani 1 1 d D U . . .
C15 C 0.3331(4) 0.4636(3) 0.55018(19) 0.0558(11) Uani 0.65 1 d D U P A 1
H15A H 0.4006 0.4559 0.5629 0.067 Uiso 0.65 1 calc R U P A 1
C16 C 0.2768(5) 0.3826(4) 0.5332(2) 0.0700(14) Uani 0.65 1 d D U P A 1
H16A H 0.3081 0.3213 0.5317 0.084 Uiso 0.65 1 calc R U P A 1
C17 C 0.1778(7) 0.3910(6) 0.5187(4) 0.091(3) Uani 0.65 1 d D U P A 1
H17A H 0.1394 0.3357 0.5085 0.110 Uiso 0.65 1 calc R U P A 1
C18 C 0.1340(7) 0.4812(7) 0.5192(6) 0.144(6) Uani 0.65 1 d D U P A 1
H18A H 0.0658 0.4884 0.5077 0.172 Uiso 0.65 1 calc R U P A 1
C19 C 0.1898(5) 0.5628(6) 0.5365(4) 0.106(4) Uani 0.65 1 d D U P A 1
H19A H 0.1564 0.6226 0.5399 0.127 Uiso 0.65 1 calc R U P A 1
C15' C 0.3041(7) 0.5239(8) 0.4932(4) 0.075(3) Uani 0.35 1 d D U P A 2
H15B H 0.3530 0.5539 0.4742 0.090 Uiso 0.35 1 calc R U P A 2
C16' C 0.2458(8) 0.4474(8) 0.4702(4) 0.089(4) Uani 0.35 1 d D U P A 2
H16B H 0.2609 0.4197 0.4383 0.107 Uiso 0.35 1 calc R U P A 2
C17' C 0.1660(11) 0.4144(12) 0.4961(5) 0.071(4) Uani 0.35 1 d D U P A 2
H17B H 0.1287 0.3604 0.4827 0.085 Uiso 0.35 1 calc R U P A 2
C18' C 0.1399(12) 0.4589(12) 0.5411(5) 0.073(5) Uani 0.35 1 d D U P A 2
H18B H 0.0842 0.4365 0.5579 0.088 Uiso 0.35 1 calc R U P A 2
C19' C 0.1966(9) 0.5380(10) 0.5617(4) 0.067(4) Uani 0.35 1 d D U P A 2
H19B H 0.1682 0.5785 0.5862 0.081 Uiso 0.35 1 calc R U P A 2
C20 C 0.4764(2) 0.6117(2) 0.60371(11) 0.0456(6) Uani 1 1 d . . . . .
C21 C 0.5701(3) 0.6199(3) 0.58115(19) 0.0579(11) Uani 0.7 1 d . . P B 1
H21A H 0.5734 0.6543 0.5496 0.070 Uiso 0.7 1 calc R U P B 1
C22 C 0.6575(3) 0.5774(4) 0.6053(2) 0.0703(13) Uani 0.7 1 d . . P B 1
H22A H 0.7179 0.5823 0.5890 0.084 Uiso 0.7 1 calc R U P B 1
C23 C 0.6567(7) 0.5283(10) 0.6526(5) 0.060(2) Uani 0.7 1 d . . P B 1
H23A H 0.7155 0.5001 0.6686 0.072 Uiso 0.7 1 calc R U P B 1
C24 C 0.5649(4) 0.5223(4) 0.6758(2) 0.0629(12) Uani 0.7 1 d . . P B 1
H24A H 0.5620 0.4889 0.7077 0.075 Uiso 0.7 1 calc R U P B 1
C25 C 0.4783(3) 0.5649(3) 0.65220(18) 0.0566(11) Uani 0.7 1 d . . P B 1
H25A H 0.4190 0.5622 0.6695 0.068 Uiso 0.7 1 calc R U P B 1
C21' C 0.5467(7) 0.6639(8) 0.6265(4) 0.055(2) Uani 0.3 1 d . . P B 2
H21B H 0.5419 0.7323 0.6243 0.066 Uiso 0.3 1 calc R U P B 2
C22' C 0.6299(8) 0.6226(9) 0.6546(4) 0.063(3) Uani 0.3 1 d . . P B 2
H22B H 0.6844 0.6608 0.6680 0.076 Uiso 0.3 1 calc R U P B 2
C23' C 0.6282(14) 0.523(3) 0.6616(13) 0.067(6) Uani 0.3 1 d . . P B 2
H23B H 0.6792 0.4956 0.6844 0.080 Uiso 0.3 1 calc R U P B 2
C24' C 0.5597(8) 0.4614(9) 0.6384(5) 0.065(3) Uani 0.3 1 d . . P B 2
H24B H 0.5663 0.3934 0.6419 0.077 Uiso 0.3 1 calc R U P B 2
C25' C 0.4782(7) 0.5035(7) 0.6091(4) 0.052(2) Uani 0.3 1 d . . P B 2
H25B H 0.4262 0.4648 0.5933 0.062 Uiso 0.3 1 calc R U P B 2
C26 C 0.3991(2) 0.7231(2) 0.51357(11) 0.0500(7) Uani 1 1 d D . . . .
C27 C 0.4115(4) 0.6649(3) 0.46907(17) 0.0527(11) Uani 0.65 1 d D . P C 1
H27A H 0.3993 0.5973 0.4697 0.063 Uiso 0.65 1 calc R U P C 1
C28 C 0.4422(4) 0.7094(4) 0.42424(18) 0.0629(13) Uani 0.65 1 d D . P C 1
H28A H 0.4567 0.6712 0.3953 0.076 Uiso 0.65 1 calc R U P C 1
C29 C 0.4512(10) 0.8098(7) 0.4222(4) 0.072(4) Uani 0.65 1 d D . P C 1
H29A H 0.4697 0.8395 0.3913 0.086 Uiso 0.65 1 calc R U P C 1
C30 C 0.4335(10) 0.8668(8) 0.4647(4) 0.071(3) Uani 0.65 1 d D . P C 1
H30A H 0.4420 0.9348 0.4633 0.086 Uiso 0.65 1 calc R U P C 1
C31 C 0.4029(6) 0.8224(5) 0.5100(4) 0.056(2) Uani 0.65 1 d D . P C 1
H31A H 0.3848 0.8611 0.5380 0.067 Uiso 0.65 1 calc R U P C 1
C27' C 0.4903(8) 0.6937(7) 0.4890(4) 0.070(3) Uani 0.35 1 d D . P C 2
H27B H 0.5268 0.6397 0.5029 0.085 Uiso 0.35 1 calc R U P C 2
C28' C 0.5256(9) 0.7425(8) 0.4456(4) 0.079(3) Uani 0.35 1 d D . P C 2
H28B H 0.5814 0.7189 0.4293 0.095 Uiso 0.35 1 calc R U P C 2
C29' C 0.4762(18) 0.8252(14) 0.4277(10) 0.074(7) Uani 0.35 1 d D . P C 2
H29B H 0.4935 0.8549 0.3966 0.089 Uiso 0.35 1 calc R U P C 2
C30' C 0.4024(17) 0.8648(15) 0.4548(9) 0.079(8) Uani 0.35 1 d D . P C 2
H30B H 0.3735 0.9249 0.4442 0.095 Uiso 0.35 1 calc R U P C 2
C31' C 0.3697(12) 0.8163(10) 0.4981(7) 0.066(5) Uani 0.35 1 d D . P C 2
H31B H 0.3245 0.8492 0.5182 0.080 Uiso 0.35 1 calc R U P C 2
P2 P 0.14131(6) 1.08997(5) 0.66472(3) 0.04539(16) Uani 1 1 d . . . . .
C32 C 0.2274(2) 1.1922(2) 0.68222(12) 0.0514(7) Uani 1 1 d . . . . .
C33 C 0.3090(3) 1.1733(3) 0.71816(18) 0.0851(12) Uani 1 1 d . . . . .
H33A H 0.3187 1.1099 0.7317 0.102 Uiso 1 1 calc R U . . .
C34 C 0.3763(3) 1.2471(4) 0.7343(2) 0.0991(15) Uani 1 1 d . . . . .
H34A H 0.4294 1.2336 0.7596 0.119 Uiso 1 1 calc R U . . .
C35 C 0.3660(3) 1.3395(3) 0.71345(19) 0.0918(13) Uani 1 1 d . . . . .
H35A H 0.4122 1.3888 0.7240 0.110 Uiso 1 1 calc R U . . .
C36 C 0.2876(4) 1.3585(3) 0.67717(17) 0.0965(14) Uani 1 1 d . . . . .
H36A H 0.2807 1.4211 0.6623 0.116 Uiso 1 1 calc R U . . .
C37 C 0.2173(3) 1.2858(3) 0.66197(14) 0.0750(10) Uani 1 1 d . . . . .
H37A H 0.1628 1.3007 0.6378 0.090 Uiso 1 1 calc R U . . .
C38 C 0.1036(2) 1.0537(2) 0.72977(11) 0.0503(7) Uani 1 1 d . . . . .
C39 C 0.0857(3) 0.9553(3) 0.73873(14) 0.0701(9) Uani 1 1 d . . . . .
H39A H 0.0928 0.9094 0.7120 0.084 Uiso 1 1 calc R U . . .
C40 C 0.0571(4) 0.9245(3) 0.78765(17) 0.0938(13) Uani 1 1 d . . . . .
H40A H 0.0434 0.8582 0.7933 0.113 Uiso 1 1 calc R U . . .
C41 C 0.0490(3) 0.9908(4) 0.82718(16) 0.0920(13) Uani 1 1 d . . . . .
H41A H 0.0314 0.9695 0.8601 0.110 Uiso 1 1 calc R U . . .
C42 C 0.0663(3) 1.0875(4) 0.81904(14) 0.0812(12) Uani 1 1 d . . . . .
H42A H 0.0600 1.1326 0.8462 0.097 Uiso 1 1 calc R U . . .
C43 C 0.0935(2) 1.1197(3) 0.77040(13) 0.0645(8) Uani 1 1 d . . . . .
H43A H 0.1051 1.1865 0.7650 0.077 Uiso 1 1 calc R U . . .
C44 C 0.0297(2) 1.1519(2) 0.63281(12) 0.0491(7) Uani 1 1 d . . . . .
C45 C -0.0578(2) 1.1696(2) 0.65743(14) 0.0619(8) Uani 1 1 d . . . . .
H45A H -0.0620 1.1498 0.6923 0.074 Uiso 1 1 calc R U . . .
C46 C -0.1396(3) 1.2169(3) 0.63040(18) 0.0799(11) Uani 1 1 d . . . . .
H46A H -0.1987 1.2280 0.6471 0.096 Uiso 1 1 calc R U . . .
C47 C -0.1338(3) 1.2471(3) 0.57947(18) 0.0821(12) Uani 1 1 d . . . . .
H47A H -0.1886 1.2790 0.5616 0.099 Uiso 1 1 calc R U . . .
C48 C -0.0473(3) 1.2307(3) 0.55478(15) 0.0758(10) Uani 1 1 d . . . . .
H48A H -0.0428 1.2526 0.5203 0.091 Uiso 1 1 calc R U . . .
C49 C 0.0330(3) 1.1819(2) 0.58070(13) 0.0646(8) Uani 1 1 d . . . . .
H49A H 0.0905 1.1687 0.5630 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
P P 0.1183 0.1134
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
I I -0.3071 2.1212
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
N1 Cu1 P1 110.16(8) . .
N1 Cu1 I1 101.98(7) . .
P1 Cu1 I1 116.05(2) . .
N1 Cu1 I2 104.56(8) . .
P1 Cu1 I2 111.72(2) . .
I1 Cu1 I2 111.316(15) . .
N1 Cu1 Cu2 120.89(8) . .
P1 Cu1 Cu2 128.94(2) . .
I1 Cu1 Cu2 56.050(11) . .
I2 Cu1 Cu2 55.829(11) . .
N2 Cu2 P2 113.76(7) 4_575 .
N2 Cu2 I2 106.53(7) 4_575 .
P2 Cu2 I2 109.76(2) . .
N2 Cu2 I1 102.76(7) 4_575 .
P2 Cu2 I1 113.71(2) . .
I2 Cu2 I1 109.902(15) . .
N2 Cu2 Cu1 109.40(7) 4_575 .
P2 Cu2 Cu1 136.83(2) . .
I2 Cu2 Cu1 55.345(11) . .
I1 Cu2 Cu1 55.106(11) . .
Cu1 I1 Cu2 68.843(12) . .
Cu1 I2 Cu2 68.826(12) . .
C5 N1 C1 115.7(3) . .
C5 N1 Cu1 121.1(2) . .
C1 N1 Cu1 121.8(2) . .
N1 C1 C2 123.6(4) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 120.9(3) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C2 C3 C4 115.2(3) . .
C2 C3 C6 120.5(3) . .
C4 C3 C6 124.2(3) . .
C5 C4 C3 120.5(3) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
N1 C5 C4 123.9(3) . .
N1 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
C3 C6 C7 116.8(3) . .
C3 C6 H6A 108.1 . .
C7 C6 H6A 108.1 . .
C3 C6 H6B 108.1 . .
C7 C6 H6B 108.1 . .
H6A C6 H6B 107.3 . .
C6 C7 C8 112.1(3) . .
C6 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
C6 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C11 C8 C7 115.3(3) . .
C11 C8 H8A 108.4 . .
C7 C8 H8A 108.4 . .
C11 C8 H8B 108.4 . .
C7 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
N2 C9 C10 123.7(3) . .
N2 C9 H9A 118.2 . .
C10 C9 H9A 118.2 . .
C9 C10 C11 120.3(3) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C12 C11 C10 116.3(3) . .
C12 C11 C8 122.3(3) . .
C10 C11 C8 121.4(3) . .
C13 C12 C11 120.1(3) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
N2 C13 C12 124.1(3) . .
N2 C13 H13A 118.0 . .
C12 C13 H13A 118.0 . .
C9 N2 C13 115.6(3) . .
C9 N2 Cu2 121.0(2) . 4_576
C13 N2 Cu2 122.6(2) . 4_576
C26 P1 C20 103.55(13) . .
C26 P1 C14 102.73(15) . .
C20 P1 C14 102.19(14) . .
C26 P1 Cu1 117.69(9) . .
C20 P1 Cu1 112.14(9) . .
C14 P1 Cu1 116.59(10) . .
C19 C14 C15 116.4(5) . .
C19' C14 C15' 111.4(6) . .
C19' C14 P1 122.9(6) . .
C19 C14 P1 121.3(4) . .
C15 C14 P1 121.3(3) . .
C15' C14 P1 118.1(4) . .
C16 C15 C14 120.4(4) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C17 C16 C15 120.7(6) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C16 C17 C18 119.0(7) . .
C16 C17 H17A 120.5 . .
C18 C17 H17A 120.5 . .
C17 C18 C19 120.6(8) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C14 C19 C18 122.3(7) . .
C14 C19 H19A 118.9 . .
C18 C19 H19A 118.9 . .
C16' C15' C14 120.8(8) . .
C16' C15' H15B 119.6 . .
C14 C15' H15B 119.6 . .
C17' C16' C15' 117.9(9) . .
C17' C16' H16B 121.0 . .
C15' C16' H16B 121.0 . .
C18' C17' C16' 121.1(11) . .
C18' C17' H17B 119.5 . .
C16' C17' H17B 119.5 . .
C17' C18' C19' 119.6(11) . .
C17' C18' H18B 120.2 . .
C19' C18' H18B 120.2 . .
C14 C19' C18' 123.5(11) . .
C14 C19' H19B 118.2 . .
C18' C19' H19B 118.2 . .
C25 C20 C21 116.3(3) . .
C21' C20 C25' 120.4(6) . .
C21' C20 P1 121.7(5) . .
C25 C20 P1 121.1(3) . .
C21 C20 P1 122.5(3) . .
C25' C20 P1 117.0(4) . .
C22 C21 C20 121.1(4) . .
C22 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C23 C22 C21 121.5(6) . .
C23 C22 H22A 119.3 . .
C21 C22 H22A 119.3 . .
C22 C23 C24 117.7(10) . .
C22 C23 H23A 121.1 . .
C24 C23 H23A 121.1 . .
C25 C24 C23 121.0(8) . .
C25 C24 H24A 119.5 . .
C23 C24 H24A 119.5 . .
C24 C25 C20 122.4(4) . .
C24 C25 H25A 118.8 . .
C20 C25 H25A 118.8 . .
C20 C21' C22' 122.2(10) . .
C20 C21' H21B 118.9 . .
C22' C21' H21B 118.9 . .
C23' C22' C21' 116.7(14) . .
C23' C22' H22B 121.7 . .
C21' C22' H22B 121.7 . .
C24' C23' C22' 126(2) . .
C24' C23' H23B 117.2 . .
C22' C23' H23B 117.2 . .
C23' C24' C25' 116.8(17) . .
C23' C24' H24B 121.6 . .
C25' C24' H24B 121.6 . .
C24' C25' C20 117.9(8) . .
C24' C25' H25B 121.1 . .
C20 C25' H25B 121.1 . .
C31 C26 C27 120.1(5) . .
C31' C26 C27' 110.8(9) . .
C31 C26 P1 119.4(4) . .
C31' C26 P1 122.3(9) . .
C27 C26 P1 120.0(3) . .
C27' C26 P1 123.1(4) . .
C28 C27 C26 118.7(4) . .
C28 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
C29 C28 C27 120.1(6) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C30 C29 C28 120.9(8) . .
C30 C29 H29A 119.6 . .
C28 C29 H29A 119.6 . .
C29 C30 C31 119.3(9) . .
C29 C30 H30A 120.3 . .
C31 C30 H30A 120.3 . .
C26 C31 C30 120.3(7) . .
C26 C31 H31A 119.9 . .
C30 C31 H31A 119.9 . .
C28' C27' C26 123.3(8) . .
C28' C27' H27B 118.4 . .
C26 C27' H27B 118.4 . .
C29' C28' C27' 118.2(12) . .
C29' C28' H28B 120.9 . .
C27' C28' H28B 120.9 . .
C30' C29' C28' 120.5(15) . .
C30' C29' H29B 119.8 . .
C28' C29' H29B 119.8 . .
C29' C30' C31' 120.1(15) . .
C29' C30' H30B 119.9 . .
C31' C30' H30B 119.9 . .
C26 C31' C30' 124.6(14) . .
C26 C31' H31B 117.7 . .
C30' C31' H31B 117.7 . .
C32 P2 C38 101.24(14) . .
C32 P2 C44 102.95(13) . .
C38 P2 C44 104.72(13) . .
C32 P2 Cu2 114.40(10) . .
C38 P2 Cu2 117.64(10) . .
C44 P2 Cu2 114.05(10) . .
C37 C32 C33 117.8(3) . .
C37 C32 P2 124.9(3) . .
C33 C32 P2 117.3(3) . .
C32 C33 C34 120.9(4) . .
C32 C33 H33A 119.6 . .
C34 C33 H33A 119.6 . .
C35 C34 C33 120.6(4) . .
C35 C34 H34A 119.7 . .
C33 C34 H34A 119.7 . .
C36 C35 C34 119.1(4) . .
C36 C35 H35A 120.4 . .
C34 C35 H35A 120.4 . .
C35 C36 C37 120.8(4) . .
C35 C36 H36A 119.6 . .
C37 C36 H36A 119.6 . .
C32 C37 C36 120.7(4) . .
C32 C37 H37A 119.6 . .
C36 C37 H37A 119.6 . .
C39 C38 C43 118.5(3) . .
C39 C38 P2 118.2(2) . .
C43 C38 P2 123.3(3) . .
C38 C39 C40 120.1(4) . .
C38 C39 H39A 120.0 . .
C40 C39 H39A 120.0 . .
C41 C40 C39 120.3(4) . .
C41 C40 H40A 119.9 . .
C39 C40 H40A 119.9 . .
C42 C41 C40 120.4(4) . .
C42 C41 H41A 119.8 . .
C40 C41 H41A 119.8 . .
C41 C42 C43 120.2(4) . .
C41 C42 H42A 119.9 . .
C43 C42 H42A 119.9 . .
C38 C43 C42 120.6(4) . .
C38 C43 H43A 119.7 . .
C42 C43 H43A 119.7 . .
C45 C44 C49 118.2(3) . .
C45 C44 P2 123.8(2) . .
C49 C44 P2 118.0(2) . .
C44 C45 C46 120.3(3) . .
C44 C45 H45A 119.8 . .
C46 C45 H45A 119.8 . .
C47 C46 C45 120.3(4) . .
C47 C46 H46A 119.8 . .
C45 C46 H46A 119.8 . .
C46 C47 C48 119.9(3) . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
C47 C48 C49 120.2(4) . .
C47 C48 H48A 119.9 . .
C49 C48 H48A 119.9 . .
C48 C49 C44 121.0(3) . .
C48 C49 H49A 119.5 . .
C44 C49 H49A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.071(2) .
Cu1 P1 2.2439(8) .
Cu1 I1 2.6665(4) .
Cu1 I2 2.6745(4) .
Cu1 Cu2 3.0319(5) .
Cu2 N2 2.062(2) 4_575
Cu2 P2 2.2413(8) .
Cu2 I2 2.6901(4) .
Cu2 I1 2.6968(4) .
N1 C5 1.317(4) .
N1 C1 1.324(4) .
C1 C2 1.375(5) .
C1 H1A 0.9300 .
C2 C3 1.367(5) .
C2 H2A 0.9300 .
C3 C4 1.377(4) .
C3 C6 1.502(4) .
C4 C5 1.376(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.510(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.526(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C11 1.514(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.328(4) .
C9 C10 1.371(4) .
C9 H9A 0.9300 .
C10 C11 1.379(4) .
C10 H10A 0.9300 .
C11 C12 1.372(4) .
C12 C13 1.366(4) .
C12 H12A 0.9300 .
C13 N2 1.336(4) .
C13 H13A 0.9300 .
N2 Cu2 2.062(2) 4_576
P1 C26 1.814(3) .
P1 C20 1.824(3) .
P1 C14 1.824(3) .
C14 C19' 1.320(10) .
C14 C19 1.320(7) .
C14 C15 1.416(5) .
C14 C15' 1.509(8) .
C15 C16 1.376(6) .
C15 H15A 0.9300 .
C16 C17 1.336(9) .
C16 H16A 0.9300 .
C17 C18 1.353(10) .
C17 H17A 0.9300 .
C18 C19 1.381(9) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C15' C16' 1.390(10) .
C15' H15B 0.9300 .
C16' C17' 1.362(11) .
C16' H16B 0.9300 .
C17' C18' 1.359(12) .
C17' H17B 0.9300 .
C18' C19' 1.386(12) .
C18' H18B 0.9300 .
C19' H19B 0.9300 .
C20 C21' 1.270(10) .
C20 C25 1.382(5) .
C20 C21 1.409(5) .
C20 C25' 1.472(10) .
C21 C22 1.388(6) .
C21 H21A 0.9300 .
C22 C23 1.373(14) .
C22 H22A 0.9300 .
C23 C24 1.393(9) .
C23 H23A 0.9300 .
C24 C25 1.374(6) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C21' C22' 1.379(14) .
C21' H21B 0.9300 .
C22' C23' 1.36(4) .
C22' H22B 0.9300 .
C23' C24' 1.33(3) .
C23' H23B 0.9300 .
C24' C25' 1.382(13) .
C24' H24B 0.9300 .
C25' H25B 0.9300 .
C26 C31 1.350(7) .
C26 C31' 1.370(12) .
C26 C27 1.397(5) .
C26 C27' 1.455(9) .
C27 C28 1.376(6) .
C27 H27A 0.9300 .
C28 C29 1.367(9) .
C28 H28A 0.9300 .
C29 C30 1.361(10) .
C29 H29A 0.9300 .
C30 C31 1.386(8) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C27' C28' 1.396(10) .
C27' H27B 0.9300 .
C28' C29' 1.357(13) .
C28' H28B 0.9300 .
C29' C30' 1.348(13) .
C29' H29B 0.9300 .
C30' C31' 1.378(13) .
C30' H30B 0.9300 .
C31' H31B 0.9300 .
P2 C32 1.825(3) .
P2 C38 1.828(3) .
P2 C44 1.828(3) .
C32 C37 1.370(4) .
C32 C33 1.379(5) .
C33 C34 1.379(5) .
C33 H33A 0.9300 .
C34 C35 1.361(6) .
C34 H34A 0.9300 .
C35 C36 1.354(6) .
C35 H35A 0.9300 .
C36 C37 1.387(5) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 C39 1.376(4) .
C38 C43 1.379(4) .
C39 C40 1.390(5) .
C39 H39A 0.9300 .
C40 C41 1.356(6) .
C40 H40A 0.9300 .
C41 C42 1.349(6) .
C41 H41A 0.9300 .
C42 C43 1.382(5) .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C44 C45 1.378(4) .
C44 C49 1.386(4) .
C45 C46 1.390(5) .
C45 H45A 0.9300 .
C46 C47 1.363(5) .
C46 H46A 0.9300 .
C47 C48 1.364(5) .
C47 H47A 0.9300 .
C48 C49 1.372(5) .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
