#------------------------------------------------------------------------------
#$Date: 2019-11-26 02:11:32 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132394.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_4132394
loop_
_publ_author_name
'Passarelli, James V.'
'Fairfield, Daniel J.'
'Sather, Nicholas A.'
'Hendricks, Mark P.'
'Sai, Hiroaki'
'Stern, Charlotte L.'
'Stupp, Samuel I.'
_publ_section_title
;
 Enhanced Out-of-Plane Conductivity and Photovoltaic Performance in n = 1
 Layered Perovskites through Organic Cation Design.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7313
_journal_page_last               7323
_journal_paper_doi               10.1021/jacs.8b03659
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'I4 Pb, 2(C19 H18 N O)'
_chemical_formula_sum            'C38 H36 I4 N2 O2 Pb'
_chemical_formula_weight         1267.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9453(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.3776(13)
_cell_length_b                   8.4890(2)
_cell_length_c                   9.4480(2)
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.662
_cell_measurement_theta_min      2.484
_cell_volume                     3945.54(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            71859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.714
_diffrn_reflns_theta_min         2.164
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.440
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1363 before and 0.0711 after correction. The Ratio of minimum to maximum transmission is 0.6935. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          1.607
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Flack x determined using 4635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0008(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         11170
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0238
_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)+(0.0407P)²+2.0939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9978
_reflns_number_total             11170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b03659_si_005.cif
_cod_data_source_block           5_pyrenepropylcorrectres
_cod_database_code               4132394
_shelx_shelxl_version_number     2016/6
_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   0.776
_shelx_estimated_absorpt_t_min   0.029
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.595(4)
 0.405(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 C7-C10 \\sim C8-C11 \\sim C16-C9
 with sigma of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32)
4.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Pb1 Pb 0.12327(2) 0.74985(5) 0.29758(6) 0.03963(6) Uani 1 1 d .
I1 I 0.11727(2) 1.00516(9) 0.05533(7) 0.05206(17) Uani 1 1 d .
I2 I 0.12943(2) 0.49471(9) 0.06098(7) 0.05258(17) Uani 1 1 d .
I3 I 0.18791(2) 0.79859(11) 0.33939(8) 0.06178(18) Uani 1 1 d .
I4 I 0.05876(2) 0.70092(10) 0.28118(8) 0.06174(18) Uani 1 1 d .
O1 O 0.23470(13) 0.3114(8) 0.2484(7) 0.0675(15) Uani 1 1 d .
N1 N 0.18138(19) 0.1888(11) 0.2146(9) 0.076(2) Uani 1 1 d .
H1A H 0.165319 0.181635 0.164502 0.091 Uiso 1 1 calc GR
H1B H 0.188080 0.092674 0.231583 0.091 Uiso 1 1 calc GR
H1C H 0.192758 0.243896 0.165806 0.091 Uiso 1 1 calc GR
C1 C 0.25740(19) 0.3683(11) 0.1913(9) 0.063(2) Uani 1 1 d .
C2 C 0.2665(2) 0.5213(14) 0.2121(12) 0.079(3) Uani 1 1 d .
H2 H 0.257281 0.590639 0.267092 0.095 Uiso 1 1 calc R
C3 C 0.2897(3) 0.5707(17) 0.1495(14) 0.099(4) Uani 1 1 d .
H3 H 0.295660 0.674024 0.162778 0.119 Uiso 1 1 calc R
C4 C 0.3040(3) 0.4709(18) 0.0693(12) 0.088(4) Uani 1 1 d .
C5 C 0.3283(3) 0.517(3) 0.0080(18) 0.122(7) Uani 1 1 d .
H5 H 0.334650 0.619502 0.023372 0.147 Uiso 1 1 calc R
C6 C 0.3417(3) 0.423(4) -0.068(2) 0.146(11) Uani 1 1 d .
H6 H 0.357003 0.461088 -0.107182 0.175 Uiso 1 1 calc R
C7 C 0.3334(3) 0.259(2) -0.0935(16) 0.126(9) Uani 1 1 d D
C8 C 0.3468(2) 0.149(4) -0.1740(18) 0.171(12) Uani 1 1 d D
H8 H 0.362535 0.179120 -0.214489 0.205 Uiso 1 1 calc R
C9 C 0.3375(3) 0.001(3) -0.1941(17) 0.161(12) Uani 1 1 d D
H9 H 0.347073 -0.069590 -0.246308 0.194 Uiso 1 1 calc R
C10 C 0.3146(3) -0.046(2) -0.1393(16) 0.138(9) Uani 1 1 d D
H10 H 0.308365 -0.148039 -0.156216 0.166 Uiso 1 1 calc R
C11 C 0.2999(2) 0.0547(19) -0.0579(11) 0.098(4) Uani 1 1 d D
C12 C 0.2757(3) 0.0054(16) 0.0014(13) 0.091(4) Uani 1 1 d .
H12 H 0.269329 -0.096779 -0.014361 0.109 Uiso 1 1 calc R
C13 C 0.26196(17) 0.1049(13) 0.0799(10) 0.068(2) Uani 1 1 d .
H13 H 0.246348 0.069097 0.118071 0.082 Uiso 1 1 calc R
C14 C 0.2705(2) 0.2628(11) 0.1067(10) 0.063(2) Uani 1 1 d .
C15 C 0.29442(19) 0.3161(15) 0.0470(9) 0.072(3) Uani 1 1 d .
C16 C 0.3092(2) 0.2060(18) -0.0331(11) 0.089(4) Uani 1 1 d D
C17 C 0.2272(3) 0.3848(17) 0.3758(11) 0.075(3) Uani 1 1 d .
H17A H 0.220098 0.489602 0.355346 0.090 Uiso 1 1 calc R
H17B H 0.242893 0.393493 0.444567 0.090 Uiso 1 1 calc R
C18 C 0.2057(2) 0.2826(16) 0.4341(11) 0.082(3) Uani 1 1 d .
H18A H 0.202223 0.323790 0.526522 0.099 Uiso 1 1 calc R
H18B H 0.213267 0.177874 0.449057 0.099 Uiso 1 1 calc R
C19 C 0.1781(4) 0.266(2) 0.3456(19) 0.120(8) Uani 1 1 d .
H19A H 0.165762 0.205690 0.398892 0.144 Uiso 1 1 calc R
H19B H 0.170303 0.369311 0.327143 0.144 Uiso 1 1 calc R
O2 O 0.01184(14) 0.8079(9) 0.6481(7) 0.0684(15) Uani 1 1 d .
N2 N 0.06537(17) 0.6907(12) 0.6634(9) 0.074(2) Uani 1 1 d .
H2A H 0.051213 0.724180 0.606663 0.088 Uiso 1 1 calc GR
H2B H 0.063364 0.588822 0.681917 0.088 Uiso 1 1 calc GR
H2C H 0.080569 0.704955 0.620753 0.088 Uiso 1 1 calc GR
C20 C -0.01081(18) 0.8625(12) 0.5696(10) 0.064(2) Uani 1 1 d .
C21 C -0.0206(3) 1.0141(13) 0.5823(13) 0.081(3) Uani 1 1 d .
H21 H -0.011602 1.084191 0.645723 0.097 Uiso 1 1 calc R
C22 C -0.0437(3) 1.0611(17) 0.5012(15) 0.096(4) Uani 1 1 d .
H22 H -0.049671 1.164382 0.508724 0.115 Uiso 1 1 calc R
C23 C -0.0586(2) 0.9568(15) 0.4063(13) 0.083(3) Uani 1 1 d .
C24 C -0.0827(4) 1.001(3) 0.3264(19) 0.117(6) Uani 1 1 d .
H24 H -0.089444 1.102696 0.334602 0.140 Uiso 1 1 calc R
C25 C -0.0957(3) 0.899(3) 0.240(2) 0.128(8) Uani 1 1 d .
H25 H -0.111580 0.932104 0.187478 0.153 Uiso 1 1 calc R
C26 C -0.0868(3) 0.744(3) 0.2228(17) 0.107(6) Uani 1 1 d .
C27 C -0.0998(3) 0.630(3) 0.1322(16) 0.139(9) Uani 1 1 d .
H27 H -0.115773 0.657980 0.078921 0.166 Uiso 1 1 calc R
C28 C -0.0904(3) 0.482(3) 0.1187(17) 0.137(9) Uani 1 1 d .
H28 H -0.099874 0.413493 0.055719 0.165 Uiso 1 1 calc R
C29 C -0.0662(3) 0.428(2) 0.1987(14) 0.109(6) Uani 1 1 d .
H29 H -0.059901 0.325639 0.191775 0.131 Uiso 1 1 calc R
C30 C -0.0527(2) 0.5402(18) 0.2880(12) 0.087(3) Uani 1 1 d .
C31 C -0.0283(3) 0.4928(15) 0.3713(13) 0.085(3) Uani 1 1 d .
H31 H -0.021867 0.390327 0.364496 0.101 Uiso 1 1 calc R
C32 C -0.01464(19) 0.5969(12) 0.4596(10) 0.066(2) Uani 1 1 d .
H32 H 0.001298 0.564444 0.510974 0.079 Uiso 1 1 calc R
C33 C -0.0237(2) 0.7527(10) 0.4765(11) 0.064(2) Uani 1 1 d .
C34 C -0.0476(2) 0.8027(15) 0.3947(10) 0.072(3) Uani 1 1 d .
C35 C -0.06258(19) 0.6936(18) 0.3023(10) 0.081(3) Uani 1 1 d .
C36 C 0.0194(3) 0.8835(16) 0.7802(12) 0.077(3) Uani 1 1 d .
H36A H 0.003724 0.894296 0.834570 0.093 Uiso 1 1 calc R
H36B H 0.026604 0.987693 0.764087 0.093 Uiso 1 1 calc R
C37 C 0.0406(2) 0.7840(17) 0.8594(12) 0.083(3) Uani 1 1 d .
H37A H 0.043838 0.824366 0.955385 0.100 Uiso 1 1 calc R
H37B H 0.033620 0.677603 0.865646 0.100 Uiso 1 1 calc R
C38 C 0.0669(2) 0.7782(18) 0.7936(18) 0.083(4) Uani 1 1 d .
H38A H 0.072741 0.884857 0.775306 0.099 Uiso 1 1 calc R
H38B H 0.080578 0.730594 0.860331 0.099 Uiso 1 1 calc R
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'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 '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
I1 Pb1 I1 95.492(11) . 2_575
I1 Pb1 I2 176.39(3) . 2_565
I1 Pb1 I3 91.77(2) . .
I1 Pb1 I4 91.33(2) . .
I2 Pb1 I1 176.45(3) . 2_575
I2 Pb1 I1 88.06(3) . .
I2 Pb1 I1 80.92(3) 2_565 2_575
I2 Pb1 I2 95.530(11) . 2_565
I2 Pb1 I3 91.16(3) . .
I2 Pb1 I4 91.89(2) . .
I3 Pb1 I1 88.80(2) . 2_575
I3 Pb1 I2 87.79(3) . 2_565
I4 Pb1 I1 87.97(2) . 2_575
I4 Pb1 I2 88.92(2) . 2_565
I4 Pb1 I3 175.72(3) . .
Pb1 I1 Pb1 168.81(4) . 2_574
Pb1 I2 Pb1 168.52(4) . 2_564
C1 O1 C17 117.2(8) . .
H1A N1 H1B 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C19 N1 H1A 109.5 . .
C19 N1 H1B 109.5 . .
C19 N1 H1C 109.5 . .
O1 C1 C2 122.7(10) . .
O1 C1 C14 115.7(8) . .
C2 C1 C14 121.6(10) . .
C1 C2 H2 120.3 . .
C1 C2 C3 119.3(13) . .
C3 C2 H2 120.3 . .
C2 C3 H3 119.1 . .
C4 C3 C2 121.8(12) . .
C4 C3 H3 119.1 . .
C3 C4 C5 122.8(15) . .
C3 C4 C15 118.6(12) . .
C15 C4 C5 118.6(16) . .
C4 C5 H5 118.6 . .
C6 C5 C4 122.8(19) . .
C6 C5 H5 118.6 . .
C5 C6 H6 118.9 . .
C5 C6 C7 122.1(17) . .
C7 C6 H6 118.9 . .
C8 C7 C6 125.8(18) . .
C8 C7 C16 117.1(16) . .
C16 C7 C6 117.1(16) . .
C7 C8 H8 119.2 . .
C9 C8 C7 121.7(13) . .
C9 C8 H8 119.2 . .
C8 C9 H9 119.7 . .
C8 C9 C10 120.7(14) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.1 . .
C9 C10 C11 121.9(16) . .
C11 C10 H10 119.1 . .
C10 C11 C12 122.1(15) . .
C16 C11 C10 118.7(12) . .
C16 C11 C12 119.2(11) . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.7(12) . .
C13 C12 H12 119.6 . .
C12 C13 H13 118.8 . .
C12 C13 C14 122.4(11) . .
C14 C13 H13 118.8 . .
C1 C14 C13 124.3(9) . .
C1 C14 C15 117.6(9) . .
C13 C14 C15 118.1(10) . .
C4 C15 C14 121.1(11) . .
C4 C15 C16 120.4(11) . .
C14 C15 C16 118.5(11) . .
C7 C16 C15 118.9(13) . .
C11 C16 C7 120.0(12) . .
C11 C16 C15 121.0(10) . .
O1 C17 H17A 110.3 . .
O1 C17 H17B 110.3 . .
O1 C17 C18 107.3(10) . .
H17A C17 H17B 108.5 . .
C18 C17 H17A 110.3 . .
C18 C17 H17B 110.3 . .
C17 C18 H18A 107.8 . .
C17 C18 H18B 107.8 . .
C17 C18 C19 118.1(12) . .
H18A C18 H18B 107.1 . .
C19 C18 H18A 107.8 . .
C19 C18 H18B 107.8 . .
N1 C19 C18 110.8(12) . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C20 O2 C36 117.6(8) . .
H2A N2 H2B 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C38 N2 H2A 109.5 . .
C38 N2 H2B 109.5 . .
C38 N2 H2C 109.5 . .
O2 C20 C21 122.9(10) . .
O2 C20 C33 115.0(8) . .
C21 C20 C33 122.1(10) . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(13) . .
C22 C21 H21 120.0 . .
C21 C22 H22 119.0 . .
C21 C22 C23 122.0(12) . .
C23 C22 H22 119.0 . .
C22 C23 C34 116.3(11) . .
C24 C23 C22 122.8(14) . .
C24 C23 C34 120.9(16) . .
C23 C24 H24 119.8 . .
C25 C24 C23 120.3(17) . .
C25 C24 H24 119.8 . .
C24 C25 H25 118.6 . .
C24 C25 C26 122.9(17) . .
C26 C25 H25 118.6 . .
C25 C26 C27 125.6(18) . .
C25 C26 C35 118.7(18) . .
C27 C26 C35 115.7(18) . .
C26 C27 H27 118.2 . .
C28 C27 C26 123.6(17) . .
C28 C27 H27 118.2 . .
C27 C28 H28 119.1 . .
C27 C28 C29 121.7(17) . .
C29 C28 H28 119.1 . .
C28 C29 H29 122.2 . .
C30 C29 C28 115.7(18) . .
C30 C29 H29 122.2 . .
C29 C30 C31 118.2(14) . .
C35 C30 C29 122.4(13) . .
C35 C30 C31 119.3(11) . .
C30 C31 H31 119.9 . .
C32 C31 C30 120.2(11) . .
C32 C31 H31 119.9 . .
C31 C32 H32 118.8 . .
C31 C32 C33 122.4(10) . .
C33 C32 H32 118.8 . .
C20 C33 C32 124.4(9) . .
C20 C33 C34 117.1(9) . .
C32 C33 C34 118.5(10) . .
C23 C34 C35 117.6(11) . .
C33 C34 C23 122.4(12) . .
C33 C34 C35 119.9(10) . .
C26 C35 C34 119.6(15) . .
C30 C35 C26 120.8(14) . .
C30 C35 C34 119.6(10) . .
O2 C36 H36A 110.2 . .
O2 C36 H36B 110.2 . .
O2 C36 C37 107.7(10) . .
H36A C36 H36B 108.5 . .
C37 C36 H36A 110.2 . .
C37 C36 H36B 110.2 . .
C36 C37 H37A 108.7 . .
C36 C37 H37B 108.7 . .
H37A C37 H37B 107.6 . .
C38 C37 C36 114.1(11) . .
C38 C37 H37A 108.7 . .
C38 C37 H37B 108.7 . .
N2 C38 C37 113.0(11) . .
N2 C38 H38A 109.0 . .
N2 C38 H38B 109.0 . .
C37 C38 H38A 109.0 . .
C37 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I1 3.2354(6) 2_575
Pb1 I1 3.1475(7) .
Pb1 I2 3.2350(6) 2_565
Pb1 I2 3.1461(7) .
Pb1 I3 3.2090(8) .
Pb1 I4 3.2029(8) .
O1 C1 1.373(11) .
O1 C17 1.432(11) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N1 C19 1.420(18) .
C1 C2 1.383(14) .
C1 C14 1.395(14) .
C2 H2 0.9300 .
C2 C3 1.399(19) .
C3 H3 0.9300 .
C3 C4 1.37(2) .
C4 C5 1.43(2) .
C4 C15 1.406(17) .
C5 H5 0.9300 .
C5 C6 1.29(3) .
C6 H6 0.9300 .
C6 C7 1.47(3) .
C7 C8 1.40(3) .
C7 C16 1.44(2) .
C8 H8 0.9300 .
C8 C9 1.34(4) .
C9 H9 0.9300 .
C9 C10 1.35(3) .
C10 H10 0.9300 .
C10 C11 1.394(19) .
C11 C12 1.424(18) .
C11 C16 1.38(2) .
C12 H12 0.9300 .
C12 C13 1.346(15) .
C13 H13 0.9300 .
C13 C14 1.421(13) .
C14 C15 1.427(14) .
C15 C16 1.441(16) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.511(18) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C19 1.54(2) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
O2 C20 1.368(12) .
O2 C36 1.425(12) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
N2 C38 1.433(18) .
C20 C21 1.383(14) .
C20 C33 1.398(14) .
C21 H21 0.9300 .
C21 C22 1.376(19) .
C22 H22 0.9300 .
C22 C23 1.42(2) .
C23 C24 1.40(2) .
C23 C34 1.423(16) .
C24 H24 0.9300 .
C24 C25 1.32(3) .
C25 H25 0.9300 .
C25 C26 1.41(3) .
C26 C27 1.41(3) .
C26 C35 1.42(2) .
C27 H27 0.9300 .
C27 C28 1.34(3) .
C28 H28 0.9300 .
C28 C29 1.43(2) .
C29 H29 0.9300 .
C29 C30 1.401(19) .
C30 C31 1.439(18) .
C30 C35 1.401(19) .
C31 H31 0.9300 .
C31 C32 1.354(15) .
C32 H32 0.9300 .
C32 C33 1.410(12) .
C33 C34 1.419(15) .
C34 C35 1.433(18) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 C37 1.493(19) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.491(18) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1C O1 0.89 2.22 2.824(11) 124.3
N2 H2A O2 0.89 2.14 2.816(10) 132.5
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.595(4)
2 0.405(4)
