#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:45:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715678.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_7715678
loop_
_publ_author_name
'Ghosh, Moushakhi'
'Parvin, Nasrina'
'Panwaria, Prakash'
'Tothadi, Srinu'
'Bakthavatsalam, Rangarajan'
'Therambram, Arshad'
'Khan, Shabana'
_publ_section_title
;
 Diverse structural reactivity patterns of a POCOP ligand with coinage
 metals.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7763
_journal_page_last               7774
_journal_paper_doi               10.1039/d3dt03921h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'2(C106 H104 Cu3 N6 O4 P4), 2(C H2 Cl2), 4(B F4), B2 F8 H O'
_chemical_formula_sum            'C214 H213 B6 Cl4 Cu6 F24 N12 O9 P8'
_chemical_formula_weight         4388.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.161(10)
_cell_angle_beta                 90.315(11)
_cell_angle_gamma                103.514(10)
_cell_formula_units_Z            1
_cell_length_a                   13.814(5)
_cell_length_b                   16.572(6)
_cell_length_c                   23.261(8)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.34
_cell_volume                     5169(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2358
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            178187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1297 before and 0.0850 after correction. The Ratio of minimum to maximum transmission is 0.8235. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             2261
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         18187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0922
_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)+(0.0355P)²+46.3381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10788
_reflns_number_total             18187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           mo_mg_rp_c_bpy_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_database_code               7715678
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(F9)=1-FVAR(1)
 Sof(F6)=FVAR(1)
 Fixed Sof: O5(0.5) H6(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C03R(H03A,H03B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C24(H24), C4(H4), C22(H22), C14(H14), C12(H12), C13(H13),
 C18(H18), C76(H76), C10(H10), C70(H70), C15(H15), C49(H49), C19(H19), C97(H97),
  C7(H7), C9(H9), C2(H2), C1(H1), C48(H48), C3(H3), C20(H20), C61(H61),
 C60(H60), C8(H8), C66(H66), C51(H51), C21(H21), C106(H106), C44(H44), C64(H64),
  C69(H69), C73(H73), C50(H50), C02I(H02I), C45(H45), C47(H47), C52(H52),
 C38(H38), C68(H68), C42(H42), C105(H105), C62(H62), C90(H90), C40(H40),
 C93(H93), C103(H103), C55(H55), C63(H63), C67(H67), C46(H46), C39(H39),
 C104(H104), C96(H96), C86(H86), C98(H98), C88(H88), C99(H99), C100(H100),
 C87(H87), C57(H57), C95(H95), C41(H41), C89(H89), C56(H56), C94(H94), C58(H58)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C82(H82A,
 H82B,H82C), C78(H78A,H78B,H78C), C32(H32A,H32B,H32C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.61546(6) 0.81980(5) 0.87206(4) 0.0144(2) Uani 1 1 d . . . . .
Cu2 Cu 0.41513(7) 0.43039(6) 0.69009(4) 0.0267(3) Uani 1 1 d . . . . .
Cu3 Cu 0.82245(8) 0.93971(6) 0.59702(5) 0.0320(3) Uani 1 1 d . . . . .
P2 P 0.54596(13) 0.68372(11) 0.85932(8) 0.0125(4) Uani 1 1 d . . . . .
P3 P 0.35445(14) 0.36235(12) 0.76152(9) 0.0183(5) Uani 1 1 d . . . . .
P1 P 0.63794(14) 0.89643(11) 0.79575(9) 0.0161(4) Uani 1 1 d . . . . .
P4 P 0.75464(18) 1.04178(14) 0.58501(9) 0.0292(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2432(2) 0.6839(2) 0.99620(18) 0.0913(12) Uani 1 1 d . . . . .
Cl1 Cl 0.0342(2) 0.6156(2) 1.00509(14) 0.0851(11) Uani 1 1 d . . . . .
O3 O 0.6258(3) 0.6327(3) 0.8327(2) 0.0154(11) Uani 1 1 d . . . . .
O4 O 0.4383(3) 0.3475(3) 0.8088(2) 0.0152(11) Uani 1 1 d . . . . .
F1 F 0.1403(3) 0.9392(3) 0.8611(2) 0.0386(12) Uani 1 1 d . . . . .
F4 F 0.1223(4) 0.8790(3) 0.9474(2) 0.0400(13) Uani 1 1 d . . . . .
O1 O 0.7806(4) 1.1218(3) 0.6314(2) 0.0275(13) Uani 1 1 d . . . . .
O2 O 0.7307(4) 0.9772(3) 0.8076(2) 0.0204(12) Uani 1 1 d . . . . .
F2 F 0.0160(4) 0.8273(4) 0.8735(2) 0.0541(15) Uani 1 1 d . . . . .
N1 N 0.5289(4) 0.8668(3) 0.9320(3) 0.0162(14) Uani 1 1 d . . . . .
N2 N 0.7164(4) 0.8532(3) 0.9385(3) 0.0148(14) Uani 1 1 d . . . . .
F3 F 0.1778(5) 0.8150(4) 0.8716(3) 0.0697(19) Uani 1 1 d . . . . .
N4 N 0.5526(5) 0.4767(4) 0.6606(3) 0.0244(16) Uani 1 1 d . . . . .
F7 F 0.0927(4) 0.6329(3) 0.6313(3) 0.0655(18) Uani 1 1 d . . . . .
N6 N 0.9093(5) 0.8994(4) 0.6533(3) 0.0263(16) Uani 1 1 d . . . . .
C28 C 0.7111(5) 0.5236(4) 0.8390(3) 0.0141(16) Uani 1 1 d . . . . .
C16 C 0.4094(5) 0.5705(4) 0.9257(3) 0.0160(17) Uani 1 1 d . . . . .
H16 H 0.372513 0.550099 0.891238 0.019 Uiso 1 1 calc R . . . .
F13 F 0.4055(5) 0.1892(4) 0.5678(3) 0.0730(19) Uani 1 1 d . . . . .
C11 C 0.4962(5) 0.6326(4) 0.9237(3) 0.0138(16) Uani 1 1 d . . . . .
N3 N 0.3744(5) 0.4826(4) 0.6214(3) 0.0268(16) Uani 1 1 d . . . . .
C23 C 0.6213(5) 0.5472(4) 0.8311(3) 0.0138(16) Uani 1 1 d . . . . .
C27 C 0.7037(5) 0.4379(4) 0.8332(3) 0.0139(16) Uani 1 1 d . . . . .
H27 H 0.763673 0.419909 0.837200 0.017 Uiso 1 1 calc R . . . .
C26 C 0.6163(5) 0.3762(4) 0.8222(3) 0.0139(16) Uani 1 1 d . . . . .
C71 C 0.7791(5) 1.0434(4) 0.7754(3) 0.0154(17) Uani 1 1 d . . . . .
C24 C 0.5329(5) 0.4901(4) 0.8209(3) 0.0139(16) Uani 1 1 d . . . . .
H24 H 0.473241 0.508522 0.816438 0.017 Uiso 1 1 calc R . . . .
C17 C 0.4430(5) 0.6641(4) 0.8077(3) 0.0127(16) Uani 1 1 d . . . . .
C5 C 0.6823(5) 0.8863(4) 0.9855(3) 0.0154(16) Uani 1 1 d . . . . .
C25 C 0.5295(5) 0.4049(4) 0.8168(3) 0.0168(17) Uani 1 1 d . . . . .
C4 C 0.7419(6) 0.9193(5) 1.0330(4) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.715421 0.944246 1.065123 0.034 Uiso 1 1 calc R . . . .
C77 C 0.8876(5) 1.0987(4) 0.8668(3) 0.0190(17) Uani 1 1 d . . . . .
C22 C 0.4584(6) 0.6504(4) 0.7497(3) 0.0183(17) Uani 1 1 d . . . . .
H22 H 0.519945 0.639543 0.737557 0.022 Uiso 1 1 calc R . . . .
C14 C 0.4305(6) 0.5667(5) 1.0276(3) 0.0233(19) Uani 1 1 d . . . . .
H14 H 0.408131 0.543726 1.063079 0.028 Uiso 1 1 calc R . . . .
C29 C 0.8110(5) 0.5837(5) 0.8534(3) 0.0232(18) Uani 1 1 d . . . . .
C12 C 0.5493(6) 0.6610(4) 0.9746(3) 0.0188(17) Uani 1 1 d . . . . .
H12 H 0.608787 0.703448 0.973690 0.023 Uiso 1 1 calc R . . . .
C13 C 0.5171(6) 0.6287(5) 1.0264(3) 0.0214(18) Uani 1 1 d . . . . .
H13 H 0.554056 0.648780 1.060901 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3501(5) 0.6784(4) 0.8245(3) 0.0189(18) Uani 1 1 d . . . . .
H18 H 0.337697 0.687696 0.864119 0.023 Uiso 1 1 calc R . . . .
C30 C 0.8401(6) 0.6442(5) 0.8059(4) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.846463 0.613146 0.769600 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.903805 0.682940 0.816130 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.788597 0.675405 0.801480 0.047 Uiso 1 1 calc GR . . . .
C76 C 0.7548(5) 1.0498(4) 0.7192(3) 0.0178(17) Uani 1 1 d . . . . .
H76 H 0.702587 1.008727 0.700796 0.021 Uiso 1 1 calc R . . . .
C10 C 0.4310(5) 0.8678(4) 0.9267(4) 0.0206(18) Uani 1 1 d . . . . .
H10 H 0.398499 0.853852 0.890230 0.025 Uiso 1 1 calc R . . . .
C35 C 0.5567(6) 0.2376(5) 0.8628(3) 0.0228(18) Uani 1 1 d . . . . .
H35A H 0.583901 0.262305 0.900405 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.559461 0.178928 0.859524 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.487445 0.241790 0.858901 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.5744(5) 0.8872(4) 0.9839(3) 0.0144(16) Uiso 1 1 d . . . . .
C53 C 0.5520(6) 0.5109(5) 0.6094(3) 0.0230(18) Uani 1 1 d . . . . .
C70 C 0.7099(6) 0.7817(5) 0.7321(4) 0.0248(19) Uani 1 1 d . . . . .
H70 H 0.744290 0.777714 0.766861 0.030 Uiso 1 1 calc R . . . .
C75 C 0.8055(6) 1.1153(5) 0.6888(3) 0.0228(18) Uani 1 1 d . . . . .
C33 C 0.6184(5) 0.2840(4) 0.8150(3) 0.0159(16) Uiso 1 1 d . . . . .
C65 C 0.6541(5) 0.8412(4) 0.7285(3) 0.0187(17) Uani 1 1 d . . . . .
C15 C 0.3765(6) 0.5381(5) 0.9773(3) 0.0208(18) Uani 1 1 d . . . . .
H15 H 0.316566 0.496174 0.978356 0.025 Uiso 1 1 calc R . . . .
C49 C 0.6397(6) 0.4651(5) 0.6806(4) 0.030(2) Uani 1 1 d . . . . .
H49 H 0.640643 0.440878 0.716619 0.036 Uiso 1 1 calc R . . . .
C59 C 0.5269(5) 0.9341(4) 0.7833(3) 0.0166(17) Uani 1 1 d . . . . .
C79 C 0.7991(6) 1.0930(5) 0.9070(3) 0.0253(19) Uani 1 1 d . . . . .
H79A H 0.750230 1.040405 0.898238 0.038 Uiso 1 1 calc GR . . . .
H79B H 0.768112 1.139514 0.901306 0.038 Uiso 1 1 calc GR . . . .
H79C H 0.822334 1.095392 0.947052 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.2771(6) 0.6790(5) 0.7840(4) 0.0254(19) Uani 1 1 d . . . . .
H19 H 0.214763 0.688471 0.795828 0.031 Uiso 1 1 calc R . . . .
C97 C 0.5715(7) 0.9468(6) 0.5506(4) 0.036(2) Uani 1 1 d . . . . .
H97 H 0.607498 0.919281 0.524463 0.043 Uiso 1 1 calc R . . . .
C7 C 0.5231(6) 0.9067(5) 1.0317(3) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.555800 0.918996 1.068259 0.032 Uiso 1 1 calc R . . . .
C80 C 0.9319(6) 1.0232(4) 0.8721(3) 0.0226(18) Uani 1 1 d . . . . .
H80A H 0.947968 1.018081 0.912612 0.034 Uiso 1 1 calc GR . . . .
H80B H 0.992583 1.030155 0.849482 0.034 Uiso 1 1 calc GR . . . .
H80C H 0.883437 0.973022 0.857595 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.3780(6) 0.8883(5) 0.9728(4) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.309836 0.888886 0.968045 0.033 Uiso 1 1 calc R . . . .
C2 C 0.8772(6) 0.8803(5) 0.9847(3) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.944831 0.876821 0.983231 0.032 Uiso 1 1 calc R . . . .
C1 C 0.8126(5) 0.8503(5) 0.9386(3) 0.0212(18) Uani 1 1 d . . . . .
H1 H 0.837637 0.826511 0.905404 0.025 Uiso 1 1 calc R . . . .
C48 C 0.2506(6) 0.3786(5) 0.8632(3) 0.0252(19) Uani 1 1 d . . . . .
H48 H 0.288127 0.344534 0.880148 0.030 Uiso 1 1 calc R . . . .
C3 C 0.8417(6) 0.9153(5) 1.0327(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.884211 0.936310 1.065028 0.039 Uiso 1 1 calc R . . . .
N0AA N 0.8351(5) 0.8344(4) 0.5521(3) 0.0314(17) Uani 1 1 d . . . . .
C43 C 0.2678(5) 0.4024(4) 0.8068(3) 0.0218(18) Uani 1 1 d . . . . .
C72 C 0.8554(5) 1.1025(4) 0.8039(3) 0.0152(16) Uani 1 1 d . . . . .
C20 C 0.2943(6) 0.6660(5) 0.7265(4) 0.027(2) Uani 1 1 d . . . . .
H20 H 0.243861 0.666404 0.698668 0.032 Uiso 1 1 calc R . . . .
C61 C 0.3486(6) 0.8973(5) 0.7671(4) 0.028(2) Uani 1 1 d . . . . .
H61 H 0.289502 0.856522 0.756910 0.034 Uiso 1 1 calc R . . . .
C60 C 0.4399(6) 0.8761(5) 0.7679(3) 0.026(2) Uani 1 1 d . . . . .
H60 H 0.442740 0.820400 0.757696 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4243(6) 0.9080(5) 1.0257(4) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.388488 0.922449 1.057945 0.034 Uiso 1 1 calc R . . . .
C66 C 0.6036(6) 0.8456(5) 0.6766(4) 0.029(2) Uani 1 1 d . . . . .
H66 H 0.565627 0.886127 0.673490 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5774(6) 0.2481(5) 0.7551(3) 0.0265(19) Uani 1 1 d . . . . .
H34A H 0.507702 0.251115 0.751379 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.581895 0.189959 0.750161 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.616581 0.280252 0.725476 0.040 Uiso 1 1 calc GR . . . .
C101 C 0.8882(6) 0.7897(5) 0.5806(4) 0.029(2) Uani 1 1 d . . . . .
C51 C 0.7257(7) 0.5204(5) 0.5987(4) 0.034(2) Uani 1 1 d . . . . .
H51 H 0.784874 0.535053 0.577219 0.041 Uiso 1 1 calc R . . . .
C92 C 0.6218(6) 1.0146(5) 0.5856(3) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.3859(6) 0.6522(4) 0.7091(3) 0.0234(19) Uani 1 1 d . . . . .
H21 H 0.398325 0.644130 0.669328 0.028 Uiso 1 1 calc R . . . .
C106 C 0.9442(6) 0.9348(5) 0.7055(4) 0.031(2) Uani 1 1 d . . . . .
H106 H 0.934802 0.988651 0.715906 0.037 Uiso 1 1 calc R . . . .
C44 C 0.2157(6) 0.4549(5) 0.7838(4) 0.0258(19) Uani 1 1 d . . . . .
H44 H 0.229319 0.472797 0.745945 0.031 Uiso 1 1 calc R . . . .
C31 C 0.8040(6) 0.6313(5) 0.9114(4) 0.028(2) Uani 1 1 d . . . . .
H31A H 0.750713 0.661029 0.909061 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.867486 0.671287 0.920242 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.789502 0.591932 0.941913 0.043 Uiso 1 1 calc GR . . . .
C36 C 0.7237(6) 0.2728(5) 0.8218(4) 0.028(2) Uani 1 1 d . . . . .
H36A H 0.766206 0.303753 0.792950 0.041 Uiso 1 1 calc GR . . . .
H36B H 0.723343 0.213688 0.816564 0.041 Uiso 1 1 calc GR . . . .
H36C H 0.749630 0.293859 0.860472 0.041 Uiso 1 1 calc GR . . . .
C64 C 0.5227(6) 1.0161(5) 0.7969(3) 0.0253(19) Uani 1 1 d . . . . .
H64 H 0.581779 1.056931 0.807103 0.030 Uiso 1 1 calc R . . . .
C74 C 0.8815(6) 1.1784(5) 0.7141(3) 0.0214(18) Uani 1 1 d . . . . .
C69 C 0.7151(6) 0.7281(5) 0.6846(4) 0.032(2) Uani 1 1 d . . . . .
H69 H 0.753517 0.687718 0.687075 0.038 Uiso 1 1 calc R . . . .
C73 C 0.9037(5) 1.1677(5) 0.7717(3) 0.0206(18) Uani 1 1 d . . . . .
H73 H 0.956076 1.208510 0.790244 0.025 Uiso 1 1 calc R . . . .
C50 C 0.7271(6) 0.4866(5) 0.6515(4) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.787414 0.478478 0.667385 0.041 Uiso 1 1 calc R . . . .
C82 C 0.8640(7) 1.3021(5) 0.6606(4) 0.043(2) Uani 1 1 d . . . . .
H82A H 0.816007 1.266558 0.633352 0.064 Uiso 1 1 calc GR . . . .
H82B H 0.900445 1.351018 0.641537 0.064 Uiso 1 1 calc GR . . . .
H82C H 0.828542 1.319830 0.693571 0.064 Uiso 1 1 calc GR . . . .
C02I C 0.9040(7) 0.7170(6) 0.5563(4) 0.039(2) Uani 1 1 d . . . . .
H02I H 0.944006 0.687189 0.575583 0.047 Uiso 1 1 calc R . . . .
C78 C 0.9659(6) 1.1764(5) 0.8880(4) 0.027(2) Uani 1 1 d . . . . .
H78A H 0.939537 1.225793 0.883634 0.041 Uiso 1 1 calc GR . . . .
H78B H 1.026209 1.180767 0.865257 0.041 Uiso 1 1 calc GR . . . .
H78C H 0.982031 1.172478 0.928682 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.2893(6) 0.2556(5) 0.7433(4) 0.0234(19) Uani 1 1 d . . . . .
C45 C 0.1433(6) 0.4818(5) 0.8158(4) 0.037(2) Uani 1 1 d . . . . .
H45 H 0.107190 0.517443 0.799478 0.044 Uiso 1 1 calc R . . . .
C47 C 0.1761(6) 0.4066(5) 0.8945(4) 0.034(2) Uani 1 1 d . . . . .
H47 H 0.162176 0.389781 0.932527 0.040 Uiso 1 1 calc R . . . .
C52 C 0.6370(7) 0.5324(5) 0.5777(4) 0.035(2) Uani 1 1 d . . . . .
H52 H 0.634574 0.555526 0.541439 0.043 Uiso 1 1 calc R . . . .
C38 C 0.3038(7) 0.2244(5) 0.6880(4) 0.034(2) Uani 1 1 d . . . . .
H38 H 0.347053 0.257922 0.662532 0.041 Uiso 1 1 calc R . . . .
C68 C 0.6657(7) 0.7331(5) 0.6348(4) 0.033(2) Uani 1 1 d . . . . .
H68 H 0.670130 0.696188 0.602709 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2276(7) 0.2051(5) 0.7793(4) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.217801 0.225868 0.817146 0.045 Uiso 1 1 calc R . . . .
C105 C 0.9921(7) 0.8977(5) 0.7438(4) 0.035(2) Uani 1 1 d . . . . .
H105 H 1.013546 0.924801 0.780284 0.041 Uiso 1 1 calc R . . . .
C91 C 0.7868(7) 1.0961(6) 0.5196(4) 0.036(2) Uani 1 1 d . . . . .
C32 C 0.8971(6) 0.5396(5) 0.8598(4) 0.033(2) Uani 1 1 d . . . . .
H32A H 0.882620 0.501434 0.891038 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.959241 0.581085 0.868714 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.903878 0.508170 0.823702 0.050 Uiso 1 1 calc GR . . . .
C62 C 0.3446(7) 0.9793(5) 0.7812(4) 0.036(2) Uani 1 1 d . . . . .
H62 H 0.282682 0.994888 0.781221 0.043 Uiso 1 1 calc R . . . .
C90 C 0.8386(6) 1.0631(6) 0.4778(4) 0.036(2) Uani 1 1 d . . . . .
H90 H 0.860537 1.013937 0.483691 0.043 Uiso 1 1 calc R . . . .
C81 C 0.9379(6) 1.2530(5) 0.6817(4) 0.031(2) Uani 1 1 d . . . . .
C40 C 0.1919(6) 0.0949(5) 0.7070(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.157197 0.040281 0.694457 0.048 Uiso 1 1 calc R . . . .
C93 C 0.5659(7) 1.0564(6) 0.6212(4) 0.040(2) Uani 1 1 d . . . . .
H93 H 0.598706 1.104726 0.643758 0.048 Uiso 1 1 calc R . . . .
C54 C 0.4531(7) 0.5233(5) 0.5914(4) 0.030(2) Uani 1 1 d . . . . .
C102 C 0.9258(6) 0.8241(5) 0.6383(4) 0.030(2) Uani 1 1 d . . . . .
C103 C 0.9741(6) 0.7824(5) 0.6752(4) 0.034(2) Uani 1 1 d . . . . .
H103 H 0.983412 0.728758 0.664108 0.041 Uiso 1 1 calc R . . . .
C55 C 0.2821(7) 0.4917(6) 0.6076(4) 0.037(2) Uani 1 1 d . . . . .
H55 H 0.226559 0.461530 0.627448 0.045 Uiso 1 1 calc R . . . .
C63 C 0.4321(6) 1.0376(5) 0.7954(4) 0.032(2) Uani 1 1 d . . . . .
H63 H 0.429639 1.093709 0.804268 0.038 Uiso 1 1 calc R . . . .
B1 B 0.1141(7) 0.8631(6) 0.8882(4) 0.028(2) Uani 1 1 d . . . . .
C67 C 0.6088(7) 0.7914(5) 0.6301(4) 0.033(2) Uani 1 1 d . . . . .
H67 H 0.573741 0.793885 0.595241 0.040 Uiso 1 1 calc R . . . .
C46 C 0.1237(6) 0.4575(5) 0.8707(4) 0.035(2) Uani 1 1 d . . . . .
H46 H 0.073773 0.475838 0.892145 0.042 Uiso 1 1 calc R . . . .
C39 C 0.2536(7) 0.1424(5) 0.6702(4) 0.041(2) Uani 1 1 d . . . . .
H39 H 0.262879 0.120478 0.632521 0.050 Uiso 1 1 calc R . . . .
C104 C 1.0090(6) 0.8210(5) 0.7293(4) 0.035(2) Uani 1 1 d . . . . .
H104 H 1.043376 0.794528 0.755047 0.042 Uiso 1 1 calc R . . . .
C96 C 0.4697(8) 0.9196(6) 0.5537(4) 0.048(3) Uani 1 1 d . . . . .
H96 H 0.435523 0.872657 0.530301 0.057 Uiso 1 1 calc R . . . .
C86 C 0.7608(7) 1.1717(6) 0.5122(4) 0.041(2) Uani 1 1 d . . . . .
H86 H 0.725645 1.194736 0.541297 0.049 Uiso 1 1 calc R . . . .
C98 C 0.7939(7) 0.8047(6) 0.5006(4) 0.045(3) Uani 1 1 d . . . . .
H98 H 0.756023 0.836360 0.481283 0.054 Uiso 1 1 calc R . . . .
C83 C 1.0158(8) 1.3134(6) 0.7207(4) 0.056(3) Uani 1 1 d . . . . .
H83A H 0.983063 1.332690 0.754208 0.084 Uiso 1 1 calc GR . . . .
H83B H 1.048156 1.361145 0.699007 0.084 Uiso 1 1 calc GR . . . .
H83C H 1.065975 1.284820 0.733537 0.084 Uiso 1 1 calc GR . . . .
C88 C 0.8343(7) 1.1778(6) 0.4187(4) 0.044(2) Uani 1 1 d . . . . .
H88 H 0.850431 1.204663 0.383838 0.053 Uiso 1 1 calc R . . . .
C99 C 0.8035(8) 0.7312(6) 0.4746(4) 0.050(3) Uani 1 1 d . . . . .
H99 H 0.772098 0.711142 0.438531 0.060 Uiso 1 1 calc R . . . .
C100 C 0.8603(8) 0.6872(6) 0.5026(4) 0.048(3) Uani 1 1 d . . . . .
H100 H 0.870012 0.636416 0.485384 0.058 Uiso 1 1 calc R . . . .
C87 C 0.7870(7) 1.2131(6) 0.4616(4) 0.045(3) Uani 1 1 d . . . . .
H87 H 0.772025 1.265510 0.456916 0.054 Uiso 1 1 calc R . . . .
C57 C 0.3472(7) 0.5867(6) 0.5371(4) 0.043(3) Uani 1 1 d . . . . .
H57 H 0.338521 0.624427 0.509258 0.052 Uiso 1 1 calc R . . . .
C95 C 0.4172(8) 0.9607(6) 0.5908(5) 0.048(3) Uani 1 1 d . . . . .
H95 H 0.347024 0.941058 0.592991 0.058 Uiso 1 1 calc R . . . .
C41 C 0.1790(7) 0.1241(5) 0.7615(5) 0.045(3) Uani 1 1 d . . . . .
H41 H 0.137280 0.089580 0.787219 0.054 Uiso 1 1 calc R . . . .
C89 C 0.8582(7) 1.1034(6) 0.4267(4) 0.047(3) Uani 1 1 d . . . . .
H89 H 0.889051 1.078506 0.396440 0.056 Uiso 1 1 calc R . . . .
C56 C 0.2659(7) 0.5431(6) 0.5659(4) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.200590 0.548496 0.557066 0.049 Uiso 1 1 calc R . . . .
C94 C 0.4638(7) 1.0287(7) 0.6242(4) 0.049(3) Uani 1 1 d . . . . .
H94 H 0.426740 1.056730 0.649290 0.059 Uiso 1 1 calc R . . . .
C58 C 0.4408(8) 0.5751(5) 0.5488(4) 0.040(2) Uani 1 1 d . . . . .
H58 H 0.496416 0.602565 0.527796 0.048 Uiso 1 1 calc R . . . .
C84 C 0.9940(8) 1.2242(7) 0.6313(4) 0.060(3) Uani 1 1 d . . . . .
H84A H 1.039007 1.191630 0.645445 0.090 Uiso 1 1 calc GR . . . .
H84B H 1.032694 1.272740 0.612713 0.090 Uiso 1 1 calc GR . . . .
H84C H 0.946299 1.189718 0.603411 0.090 Uiso 1 1 calc GR . . . .
F8 F 0.0823(6) 0.5126(6) 0.6626(7) 0.199(7) Uani 1 1 d . . . . .
C03R C 0.1247(7) 0.6937(6) 0.9773(5) 0.053(3) Uani 1 1 d . . . . .
H03A H 0.115660 0.748535 0.992303 0.064 Uiso 1 1 calc R . . . .
H03B H 0.117499 0.690940 0.934863 0.064 Uiso 1 1 calc R . . . .
B3 B 0.4707(12) 0.2609(8) 0.5565(6) 0.058(4) Uani 1 1 d . . . . .
F12 F 0.4370(8) 0.3249(5) 0.5652(8) 0.229(9) Uani 1 1 d . . . . .
B2 B 0.0343(10) 0.5612(9) 0.6510(8) 0.071(5) Uani 1 1 d . . . . .
F11 F 0.5053(15) 0.2583(6) 0.5111(6) 0.262(11) Uani 1 1 d . . . . .
F6 F -0.0189(14) 0.5214(11) 0.5994(6) 0.153(12) Uani 0.55(2) 1 d . . P A 1
F10 F 0.5446(14) 0.2748(9) 0.5895(11) 0.312(13) Uani 1 1 d . . . . .
F5 F -0.0485(7) 0.5704(6) 0.6646(9) 0.185(7) Uani 1 1 d . . . . .
F9 F 0.021(4) 0.580(4) 0.7079(10) 0.39(4) Uani 0.45(2) 1 d . . P A 2
O5 O -0.0474(16) 0.500(3) 0.5105(10) 0.24(2) Uani 0.5 1 d . . P . .
H6 H -0.049954 0.487273 0.545081 0.353 Uiso 0.5 1 calc GR . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 P2 118.84(8) . . ?
N1 Cu1 P2 106.05(17) . . ?
N1 Cu1 P1 110.22(17) . . ?
N2 Cu1 P2 115.63(16) . . ?
N2 Cu1 P1 117.68(17) . . ?
N2 Cu1 N1 80.4(2) . . ?
N4 Cu2 P3 136.0(2) . . ?
N3 Cu2 P3 141.4(2) . . ?
N3 Cu2 N4 82.5(3) . . ?
N6 Cu3 P4 141.1(2) . . ?
N6 Cu3 N0AA 81.3(3) . . ?
N0AA Cu3 P4 137.5(2) . . ?
O3 P2 Cu1 111.20(19) . . ?
O3 P2 C11 106.7(3) . . ?
O3 P2 C17 105.8(3) . . ?
C11 P2 Cu1 115.5(2) . . ?
C17 P2 Cu1 111.2(2) . . ?
C17 P2 C11 105.8(3) . . ?
O4 P3 Cu2 114.71(19) . . ?
O4 P3 C43 102.8(3) . . ?
O4 P3 C37 100.2(3) . . ?
C43 P3 Cu2 118.5(3) . . ?
C37 P3 Cu2 114.6(3) . . ?
C37 P3 C43 103.6(4) . . ?
O2 P1 Cu1 110.29(19) . . ?
O2 P1 C65 110.3(3) . . ?
O2 P1 C59 107.7(3) . . ?
C65 P1 Cu1 115.2(2) . . ?
C65 P1 C59 104.0(3) . . ?
C59 P1 Cu1 109.0(2) . . ?
O1 P4 Cu3 118.6(2) . . ?
O1 P4 C92 101.8(4) . . ?
O1 P4 C91 98.6(4) . . ?
C92 P4 Cu3 114.2(3) . . ?
C92 P4 C91 105.4(4) . . ?
C91 P4 Cu3 115.9(3) . . ?
C23 O3 P2 129.1(4) . . ?
C25 O4 P3 120.7(4) . . ?
C75 O1 P4 122.7(5) . . ?
C71 O2 P1 135.3(5) . . ?
C10 N1 Cu1 127.6(5) . . ?
C6 N1 Cu1 113.2(5) . . ?
C6 N1 C10 118.5(6) . . ?
C5 N2 Cu1 114.6(5) . . ?
C5 N2 C1 117.7(6) . . ?
C1 N2 Cu1 127.6(5) . . ?
C53 N4 Cu2 113.3(5) . . ?
C53 N4 C49 118.0(7) . . ?
C49 N4 Cu2 127.7(5) . . ?
C106 N6 Cu3 128.0(5) . . ?
C102 N6 Cu3 114.2(5) . . ?
C102 N6 C106 117.5(7) . . ?
C23 C28 C29 124.8(6) . . ?
C27 C28 C23 114.7(6) . . ?
C27 C28 C29 120.5(6) . . ?
C15 C16 C11 120.5(7) . . ?
C16 C11 P2 125.3(6) . . ?
C16 C11 C12 118.7(7) . . ?
C12 C11 P2 115.9(5) . . ?
C54 N3 Cu2 112.9(5) . . ?
C54 N3 C55 118.6(7) . . ?
C55 N3 Cu2 127.7(6) . . ?
C28 C23 O3 116.9(6) . . ?
C24 C23 O3 120.9(6) . . ?
C24 C23 C28 122.2(6) . . ?
C28 C27 C26 126.2(6) . . ?
C27 C26 C33 121.3(6) . . ?
C25 C26 C27 115.3(6) . . ?
C25 C26 C33 123.4(6) . . ?
C76 C71 O2 122.5(7) . . ?
C76 C71 C72 121.4(7) . . ?
C72 C71 O2 116.1(6) . . ?
C23 C24 C25 120.6(6) . . ?
C22 C17 P2 120.8(6) . . ?
C22 C17 C18 118.2(7) . . ?
C18 C17 P2 120.0(6) . . ?
N2 C5 C4 123.1(7) . . ?
N2 C5 C6 115.9(6) . . ?
C4 C5 C6 120.9(7) . . ?
O4 C25 C26 119.2(6) . . ?
O4 C25 C24 119.9(6) . . ?
C26 C25 C24 120.9(7) . . ?
C5 C4 C3 118.6(8) . . ?
C79 C77 C72 110.9(6) . . ?
C79 C77 C78 106.3(6) . . ?
C80 C77 C79 110.0(6) . . ?
C80 C77 C72 109.1(6) . . ?
C80 C77 C78 108.4(6) . . ?
C78 C77 C72 112.2(6) . . ?
C21 C22 C17 121.0(7) . . ?
C15 C14 C13 120.1(7) . . ?
C28 C29 C31 109.3(6) . . ?
C28 C29 C32 113.1(6) . . ?
C30 C29 C28 110.5(6) . . ?
C30 C29 C31 110.5(7) . . ?
C30 C29 C32 106.7(6) . . ?
C31 C29 C32 106.8(6) . . ?
C13 C12 C11 121.1(7) . . ?
C12 C13 C14 119.4(7) . . ?
C19 C18 C17 120.8(7) . . ?
C71 C76 C75 120.6(7) . . ?
N1 C10 C9 121.8(8) . . ?
N1 C6 C5 115.0(6) . . ?
N1 C6 C7 121.5(7) . . ?
C7 C6 C5 123.5(7) . . ?
N4 C53 C52 121.5(8) . . ?
N4 C53 C54 114.3(7) . . ?
C52 C53 C54 124.2(7) . . ?
C65 C70 C69 119.9(8) . . ?
O1 C75 C74 117.3(7) . . ?
C76 C75 O1 120.6(7) . . ?
C76 C75 C74 122.1(7) . . ?
C26 C33 C34 110.0(6) . . ?
C35 C33 C26 108.5(6) . . ?
C35 C33 C34 111.3(6) . . ?
C36 C33 C26 110.9(6) . . ?
C36 C33 C35 107.1(6) . . ?
C36 C33 C34 108.9(6) . . ?
C70 C65 P1 115.5(6) . . ?
C70 C65 C66 118.9(7) . . ?
C66 C65 P1 124.9(6) . . ?
C16 C15 C14 120.1(7) . . ?
N4 C49 C50 123.1(8) . . ?
C60 C59 P1 117.8(5) . . ?
C60 C59 C64 119.1(7) . . ?
C64 C59 P1 122.4(6) . . ?
C20 C19 C18 120.1(8) . . ?
C96 C97 C92 120.1(9) . . ?
C8 C7 C6 119.4(8) . . ?
C8 C9 C10 119.5(7) . . ?
C3 C2 C1 118.8(7) . . ?
N2 C1 C2 123.1(7) . . ?
C43 C48 C47 118.4(7) . . ?
C2 C3 C4 118.7(8) . . ?
C101 N0AA Cu3 113.3(6) . . ?
C98 N0AA Cu3 127.4(6) . . ?
C98 N0AA C101 119.2(8) . . ?
C48 C43 P3 121.3(6) . . ?
C44 C43 P3 118.7(6) . . ?
C44 C43 C48 120.0(7) . . ?
C71 C72 C77 124.2(6) . . ?
C73 C72 C71 115.9(7) . . ?
C73 C72 C77 119.9(7) . . ?
C19 C20 C21 119.9(7) . . ?
C60 C61 C62 119.2(8) . . ?
C59 C60 C61 121.5(7) . . ?
C9 C8 C7 119.3(7) . . ?
C67 C66 C65 120.5(8) . . ?
N0AA C101 C02I 120.8(8) . . ?
N0AA C101 C102 115.7(7) . . ?
C02I C101 C102 123.5(8) . . ?
C52 C51 C50 118.8(8) . . ?
C97 C92 P4 118.5(7) . . ?
C97 C92 C93 118.4(8) . . ?
C93 C92 P4 123.1(7) . . ?
C22 C21 C20 120.0(7) . . ?
N6 C106 C105 123.8(8) . . ?
C43 C44 C45 120.2(8) . . ?
C63 C64 C59 119.5(7) . . ?
C75 C74 C73 114.5(7) . . ?
C75 C74 C81 123.3(7) . . ?
C73 C74 C81 122.2(7) . . ?
C68 C69 C70 120.4(8) . . ?
C72 C73 C74 125.5(7) . . ?
C49 C50 C51 118.6(8) . . ?
C101 C02I C100 119.1(9) . . ?
C38 C37 P3 116.1(6) . . ?
C42 C37 P3 125.1(7) . . ?
C42 C37 C38 118.8(8) . . ?
C46 C45 C44 120.6(8) . . ?
C46 C47 C48 120.9(8) . . ?
C53 C52 C51 119.9(8) . . ?
C37 C38 C39 119.4(8) . . ?
C69 C68 C67 120.9(8) . . ?
C37 C42 C41 121.5(9) . . ?
C106 C105 C104 119.4(8) . . ?
C90 C91 P4 119.3(7) . . ?
C90 C91 C86 120.2(8) . . ?
C86 C91 P4 120.5(7) . . ?
C63 C62 C61 119.1(8) . . ?
C91 C90 C89 118.5(9) . . ?
C74 C81 C82 109.6(7) . . ?
C74 C81 C83 111.9(7) . . ?
C83 C81 C82 107.2(7) . . ?
C84 C81 C74 110.7(7) . . ?
C84 C81 C82 110.7(7) . . ?
C84 C81 C83 106.7(8) . . ?
C41 C40 C39 121.4(8) . . ?
C94 C93 C92 121.2(9) . . ?
N3 C54 C53 115.5(7) . . ?
N3 C54 C58 121.2(8) . . ?
C58 C54 C53 123.3(8) . . ?
N6 C102 C101 115.0(7) . . ?
N6 C102 C103 122.0(8) . . ?
C103 C102 C101 123.0(8) . . ?
C102 C103 C104 118.9(8) . . ?
N3 C55 C56 122.5(9) . . ?
C64 C63 C62 121.5(8) . . ?
F4 B1 F1 109.0(7) . . ?
F2 B1 F1 107.2(7) . . ?
F2 B1 F4 108.9(7) . . ?
F3 B1 F1 109.2(7) . . ?
F3 B1 F4 109.0(7) . . ?
F3 B1 F2 113.4(8) . . ?
C66 C67 C68 119.3(8) . . ?
C45 C46 C47 119.8(8) . . ?
C40 C39 C38 119.7(9) . . ?
C105 C104 C103 118.4(8) . . ?
C97 C96 C95 119.9(10) . . ?
C91 C86 C87 119.7(9) . . ?
N0AA C98 C99 123.2(9) . . ?
C89 C88 C87 119.4(9) . . ?
C98 C99 C100 117.6(9) . . ?
C99 C100 C02I 120.1(9) . . ?
C88 C87 C86 119.8(9) . . ?
C58 C57 C56 119.7(8) . . ?
C94 C95 C96 121.4(10) . . ?
C40 C41 C42 119.1(9) . . ?
C88 C89 C90 122.1(10) . . ?
C55 C56 C57 118.4(9) . . ?
C95 C94 C93 119.0(10) . . ?
C57 C58 C54 119.5(9) . . ?
Cl1 C03R Cl2 110.8(5) . . ?
F12 B3 F13 114.0(13) . . ?
F11 B3 F13 112.8(12) . . ?
F11 B3 F12 111.8(15) . . ?
F11 B3 F10 103.2(19) . . ?
F10 B3 F13 111.2(13) . . ?
F10 B3 F12 102.8(15) . . ?
F7 B2 F6 102.6(13) . . ?
F8 B2 F7 112.0(10) . . ?
F8 B2 F6 101.9(17) . . ?
F8 B2 F5 134.0(14) . . ?
F8 B2 F9 91.4(19) . . ?
F5 B2 F7 111.4(12) . . ?
F5 B2 F6 82.7(14) . . ?
F5 B2 F9 63.2(18) . . ?
F9 B2 F7 105(3) . . ?
B2 F6 F5 43.4(7) . . ?
B2 F5 F6 53.9(12) . . ?
B2 F5 F9 63.3(14) . . ?
F5 F9 B2 53.6(14) . . ?
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 P2 2.238(2) . ?
Cu1 P1 2.220(2) . ?
Cu1 N1 2.076(6) . ?
Cu1 N2 2.039(6) . ?
Cu2 P3 2.125(2) . ?
Cu2 N4 2.014(7) . ?
Cu2 N3 1.998(7) . ?
Cu3 P4 2.146(2) . ?
Cu3 N6 2.014(6) . ?
Cu3 N0AA 2.027(7) . ?
P2 O3 1.643(5) . ?
P2 C11 1.820(7) . ?
P2 C17 1.814(7) . ?
P3 O4 1.661(5) . ?
P3 C43 1.814(8) . ?
P3 C37 1.813(8) . ?
P1 O2 1.632(5) . ?
P1 C65 1.811(8) . ?
P1 C59 1.814(7) . ?
P4 O1 1.633(6) . ?
P4 C92 1.784(9) . ?
P4 C91 1.815(9) . ?
Cl2 C03R 1.738(10) . ?
Cl1 C03R 1.732(10) . ?
O3 C23 1.403(8) . ?
O4 C25 1.396(9) . ?
F1 B1 1.411(11) . ?
F4 B1 1.388(10) . ?
O1 C75 1.393(9) . ?
O2 C71 1.401(8) . ?
F2 B1 1.379(11) . ?
N1 C10 1.361(9) . ?
N1 C6 1.347(9) . ?
N2 C5 1.334(9) . ?
N2 C1 1.340(9) . ?
F3 B1 1.362(10) . ?
N4 C53 1.346(10) . ?
N4 C49 1.348(10) . ?
F7 B2 1.374(13) . ?
N6 C106 1.353(10) . ?
N6 C102 1.347(10) . ?
C28 C23 1.399(9) . ?
C28 C27 1.399(9) . ?
C28 C29 1.525(10) . ?
C16 C11 1.388(10) . ?
C16 C15 1.378(10) . ?
F13 B3 1.353(13) . ?
C11 C12 1.389(10) . ?
N3 C54 1.356(10) . ?
N3 C55 1.357(11) . ?
C23 C24 1.369(10) . ?
C27 C26 1.400(10) . ?
C26 C25 1.397(10) . ?
C26 C33 1.535(10) . ?
C71 C76 1.364(10) . ?
C71 C72 1.395(10) . ?
C24 C25 1.399(10) . ?
C17 C22 1.383(10) . ?
C17 C18 1.411(10) . ?
C5 C4 1.382(11) . ?
C5 C6 1.495(10) . ?
C4 C3 1.396(11) . ?
C77 C79 1.531(10) . ?
C77 C80 1.524(10) . ?
C77 C72 1.536(10) . ?
C77 C78 1.531(10) . ?
C22 C21 1.379(10) . ?
C14 C13 1.385(11) . ?
C14 C15 1.384(11) . ?
C29 C30 1.525(10) . ?
C29 C31 1.540(11) . ?
C29 C32 1.545(10) . ?
C12 C13 1.379(10) . ?
C18 C19 1.378(10) . ?
C76 C75 1.379(10) . ?
C10 C9 1.373(11) . ?
C35 C33 1.534(10) . ?
C6 C7 1.386(10) . ?
C53 C52 1.376(11) . ?
C53 C54 1.490(11) . ?
C70 C65 1.391(10) . ?
C70 C69 1.392(11) . ?
C75 C74 1.398(11) . ?
C33 C34 1.535(10) . ?
C33 C36 1.517(10) . ?
C65 C66 1.404(11) . ?
C49 C50 1.370(11) . ?
C59 C60 1.384(10) . ?
C59 C64 1.392(10) . ?
C19 C20 1.372(11) . ?
C97 C92 1.392(12) . ?
C97 C96 1.377(13) . ?
C7 C8 1.377(11) . ?
C9 C8 1.371(12) . ?
C2 C1 1.386(11) . ?
C2 C3 1.375(11) . ?
C48 C43 1.396(11) . ?
C48 C47 1.413(11) . ?
N0AA C101 1.352(10) . ?
N0AA C98 1.341(11) . ?
C43 C44 1.380(10) . ?
C72 C73 1.391(10) . ?
C20 C21 1.397(11) . ?
C61 C60 1.386(10) . ?
C61 C62 1.393(11) . ?
C66 C67 1.381(11) . ?
C101 C02I 1.365(12) . ?
C101 C102 1.474(12) . ?
C51 C50 1.379(12) . ?
C51 C52 1.378(12) . ?
C92 C93 1.399(12) . ?
C106 C105 1.362(11) . ?
C44 C45 1.390(11) . ?
C64 C63 1.380(11) . ?
C74 C73 1.403(11) . ?
C74 C81 1.536(10) . ?
C69 C68 1.358(12) . ?
C82 C81 1.539(12) . ?
C02I C100 1.397(13) . ?
C37 C38 1.394(11) . ?
C37 C42 1.370(11) . ?
C45 C46 1.369(12) . ?
C47 C46 1.370(12) . ?
C38 C39 1.412(12) . ?
C68 C67 1.389(12) . ?
C42 C41 1.393(12) . ?
C105 C104 1.370(12) . ?
C91 C90 1.374(12) . ?
C91 C86 1.399(12) . ?
C62 C63 1.385(12) . ?
C90 C89 1.392(12) . ?
C81 C83 1.538(12) . ?
C81 C84 1.525(13) . ?
C40 C39 1.360(13) . ?
C40 C41 1.359(13) . ?
C93 C94 1.380(13) . ?
C54 C58 1.381(11) . ?
C102 C103 1.390(11) . ?
C103 C104 1.409(12) . ?
C55 C56 1.376(12) . ?
C96 C95 1.381(14) . ?
C86 C87 1.403(12) . ?
C98 C99 1.366(13) . ?
C88 C87 1.373(13) . ?
C88 C89 1.370(13) . ?
C99 C100 1.372(14) . ?
C57 C56 1.383(13) . ?
C57 C58 1.379(13) . ?
C95 C94 1.360(14) . ?
F8 B2 1.196(14) . ?
B3 F12 1.262(16) . ?
B3 F11 1.163(14) . ?
B3 F10 1.245(18) . ?
B2 F6 1.45(2) . ?
B2 F5 1.230(15) . ?
B2 F9 1.37(3) . ?
F6 F5 1.776(19) . ?
F5 F9 1.36(4) . ?
O5 O5 1.40(4) 2_566 ?
