#------------------------------------------------------------------------------
#$Date: 2019-01-26 01:01:48 +0200 (Sat, 26 Jan 2019) $
#$Revision: 213324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/28/7122896.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_7122896
loop_
_publ_author_name
'Deng, Wen-Ting'
'Qu, Hang'
'Huang, Zhe-Yu'
'Shi, Lin'
'Tang, Zhiyong'
'Cao, Xiaoyu'
'Tao, Jun'
_publ_section_title
;
 Facile Synthesis of Homochiral Compounds Integrating Circularly Polarized
 Luminescence and Two-Photon Excited Fluorescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08947G
_journal_year                    2019
_chemical_formula_moiety         'C68 H56 Cd N6 O14, C4 H8 O'
_chemical_formula_sum            'C72 H64 Cd N6 O15'
_chemical_formula_weight         1365.69
_chemical_melting_point          ?
_chemical_name_common            S-L-Cd
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc20jxdw
_audit_creation_date             2019-01-16
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-01-16 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.603(4)
_cell_angle_beta                 90.185(4)
_cell_angle_gamma                92.969(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1547(5)
_cell_length_b                   12.0754(5)
_cell_length_c                   15.9307(6)
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.4360
_cell_measurement_theta_min      3.9820
_cell_volume                     1825.58(14)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2371
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   37.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3797  -99.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   52.00  122.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446 -125.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00   87.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega   76.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   30.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega  151.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  125.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega  127.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   30.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   79.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446   30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  134.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega   46.00  105.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -94.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   88.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   27.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -94.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
 14 omega   26.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega  109.00  151.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      103.3446  125.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega  -42.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   37.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega  -86.00   -8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  125.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 18 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -37.0000 -120.0000 100
;
_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      0.0681035000
_diffrn_orient_matrix_UB_12      0.1059410000
_diffrn_orient_matrix_UB_13      0.0751544000
_diffrn_orient_matrix_UB_21      0.0080873000
_diffrn_orient_matrix_UB_22      0.0709417000
_diffrn_orient_matrix_UB_23      -0.0636491000
_diffrn_orient_matrix_UB_31      -0.1355994000
_diffrn_orient_matrix_UB_32      0.0487857000
_diffrn_orient_matrix_UB_33      0.0312896000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11834
_diffrn_reflns_point_group_measured_fraction_full 0.582
_diffrn_reflns_point_group_measured_fraction_max 0.560
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.696
_diffrn_reflns_theta_min         3.917
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68965
_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_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.035(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²+6.0453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.172
_reflns_Friedel_fraction_full    0.175
_reflns_Friedel_fraction_max     0.164
_reflns_number_gt                7918
_reflns_number_total             8001
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08947g2.cif
_cod_data_source_block           S-L-Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'Not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7122896
_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   0.758
_shelx_estimated_absorpt_t_min   0.758
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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
2. Rigid bond restraints
 C13, C12, C9, C10, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C10 \\sim C9: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C72(H72A,H72B), C70(H70A,H70B), C33(H33A,H33B), C67(H67A,
 H67B), C66(H66A,H66B), C69(H69A,H69B), C68(H68A,H68B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C49(H49), C36(H36), C7(H7), C27(H27), C4(H4), C1(H1), C48(H48),
 C63(H63), C42(H42), C8(H8), C41(H41), C52(H52), C11(H11), C62(H62), C30(H30),
 C29(H29), C5(H5), C15(H15), C14(H14), C45(H45), C35(H35), C65(H65), C20(H20),
 C19(H19), C38(H38), C57(H57), C25(H25), C60(H60), C22(H22), C39(H39), C64(H64),
  C28(H28), C23(H23), C59(H59), C53(H53)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C71(H71A,H71B,H71C), C56(H56A,H56B,H56C), C34(H34A,H34B,
 H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
Cd1 Cd 0.45150(2) 0.39430(2) 0.49664(2) 0.01301(11) Uani 1 1 d . .
O9 O -0.4216(5) -0.2866(4) 0.3672(3) 0.0169(10) Uani 1 1 d . .
O7 O -0.2722(5) -0.5781(4) 0.1997(3) 0.0231(11) Uani 1 1 d . .
O10 O -0.4568(5) -0.0856(5) 0.4363(3) 0.0244(11) Uani 1 1 d . .
O13 O 1.3925(5) 1.2080(4) 0.7423(3) 0.0200(10) Uani 1 1 d . .
C37 C 0.7816(8) 0.7525(8) 0.5814(6) 0.0152(17) Uani 1 1 d . .
O11 O 1.0343(5) 1.3058(4) 0.6975(3) 0.0176(10) Uani 1 1 d . .
N2 N 0.5935(7) 0.5610(6) 0.5167(4) 0.0137(14) Uani 1 1 d . .
O1 O 0.2714(5) 0.5125(5) 0.5491(4) 0.0224(12) Uani 1 1 d . .
O5 O 0.1018(5) 0.5560(6) 0.4870(4) 0.0342(14) Uani 1 1 d . .
O12 O 0.8982(5) 1.4555(5) 0.6941(3) 0.0252(11) Uani 1 1 d . .
O4 O 0.2927(6) 0.6314(5) 0.4729(4) 0.0286(12) Uani 1 1 d . .
O2 O 0.6531(6) 0.2808(6) 0.5217(4) 0.0323(14) Uani 1 1 d . .
O3 O 0.6170(6) 0.2880(5) 0.3906(4) 0.0275(12) Uani 1 1 d . .
N5 N -0.5261(6) -0.5517(5) -0.3447(3) 0.0132(11) Uani 1 1 d . .
N6 N 1.3623(6) 1.3746(5) 1.3520(4) 0.0151(12) Uani 1 1 d . .
N3 N 0.2191(6) 0.5682(6) 0.5014(4) 0.0180(12) Uani 1 1 d . .
O8 O -0.1406(6) -0.7424(5) 0.1377(4) 0.0317(13) Uani 1 1 d . .
C47 C 1.3036(8) 1.1164(7) 0.7031(5) 0.0177(16) Uani 1 1 d . .
O14 O 1.5924(6) 1.1222(5) 0.7438(4) 0.0324(13) Uani 1 1 d . .
C2 C 0.0995(9) 0.1354(8) 0.4675(6) 0.0222(19) Uani 1 1 d . .
H2 H 0.010912 0.143213 0.481712 0.027 Uiso 1 1 calc R .
C49 C 1.2407(7) 0.9197(6) 0.6003(5) 0.0183(14) Uani 1 1 d . .
H49 H 1.264035 0.849191 0.557156 0.022 Uiso 1 1 calc R .
O6 O 0.7990(6) 0.2152(6) 0.4185(4) 0.0394(15) Uani 1 1 d . .
N4 N 0.6924(7) 0.2609(6) 0.4432(4) 0.0242(15) Uani 1 1 d . .
C46 C 1.1737(7) 1.1336(7) 0.7318(5) 0.0156(14) Uani 1 1 d . .
C36 C 0.6611(8) 0.7505(7) 0.6226(5) 0.0188(15) Uani 1 1 d . .
H36 H 0.641591 0.813619 0.673759 0.023 Uiso 1 1 calc R .
C7 C -0.0755(7) -0.0625(6) 0.3387(5) 0.0180(14) Uani 1 1 d . .
H7 H -0.099185 0.013168 0.344546 0.022 Uiso 1 1 calc R .
C27 C -0.3755(8) -0.4801(7) -0.2172(5) 0.0193(15) Uani 1 1 d . .
H27 H -0.289871 -0.454560 -0.195642 0.023 Uiso 1 1 calc R .
C6 C 0.0498(7) -0.0777(7) 0.3701(5) 0.0134(16) Uani 1 1 d . .
C10 C -0.0048(7) -0.2904(6) 0.3188(4) 0.0149(13) Uani 1 1 d . U
C4 C 0.2775(8) 0.0204(7) 0.3950(6) 0.0233(17) Uani 1 1 d . .
H4 H 0.310391 -0.050997 0.359311 0.028 Uiso 1 1 calc R .
C1 C 0.1898(9) 0.2302(8) 0.5008(5) 0.0181(18) Uani 1 1 d . .
H1 H 0.159227 0.301629 0.538466 0.022 Uiso 1 1 calc R .
C44 C 1.1092(7) 0.9332(6) 0.6271(4) 0.0179(14) Uani 1 1 d . .
N1 N 0.3192(7) 0.2270(7) 0.4826(5) 0.0169(15) Uani 1 1 d . .
C48 C 1.3344(7) 1.0087(7) 0.6369(5) 0.0221(15) Uani 1 1 d . .
H48 H 1.420715 0.998197 0.617621 0.027 Uiso 1 1 calc R .
C21 C -0.4528(9) -0.3127(7) 0.2786(5) 0.0204(17) Uani 1 1 d . .
C43 C 1.0731(8) 1.0412(7) 0.6936(5) 0.0157(16) Uani 1 1 d . .
C63 C 1.2502(8) 1.3178(8) 1.3169(5) 0.0216(17) Uani 1 1 d . .
H63 H 1.195702 1.291150 1.353474 0.026 Uiso 1 1 calc R .
C42 C 0.9406(7) 1.0511(6) 0.7184(4) 0.0164(13) Uani 1 1 d . .
H42 H 0.915218 1.121534 0.760736 0.020 Uiso 1 1 calc R .
C13 C -0.1816(7) -0.4866(7) 0.2402(5) 0.0158(14) Uani 1 1 d . U
C8 C -0.1621(7) -0.1564(6) 0.3000(5) 0.0190(14) Uani 1 1 d . .
H8 H -0.243939 -0.143394 0.279940 0.023 Uiso 1 1 calc R .
C31 C -0.4924(7) -0.1989(6) 0.4327(4) 0.0184(14) Uani 1 1 d . .
H31A H -0.586151 -0.214667 0.418874 0.022 Uiso 1 1 calc R .
H31B H -0.476470 -0.204302 0.491154 0.022 Uiso 1 1 calc R .
C61 C 1.2868(7) 1.3345(6) 1.1727(4) 0.0164(14) Uani 1 1 d . .
C41 C 0.8480(7) 0.9606(7) 0.6822(5) 0.0204(15) Uani 1 1 d . .
H41 H 0.760704 0.970461 0.699461 0.024 Uiso 1 1 calc R .
C52 C 1.0362(7) 1.4335(6) 0.8547(5) 0.0210(15) Uani 1 1 d . .
H52 H 0.990938 1.489401 0.839906 0.025 Uiso 1 1 calc R .
C11 C 0.0838(6) -0.1895(6) 0.3607(4) 0.0144(13) Uani 1 1 d . .
H11 H 0.165773 -0.200220 0.381998 0.017 Uiso 1 1 calc R .
C62 C 1.2064(8) 1.2942(7) 1.2283(5) 0.0221(16) Uani 1 1 d . .
H62 H 1.126041 1.252918 1.207161 0.026 Uiso 1 1 calc R .
C30 C -0.6023(7) -0.5170(6) -0.1961(5) 0.0181(14) Uani 1 1 d . .
H30 H -0.673231 -0.518865 -0.159744 0.022 Uiso 1 1 calc R .
C9 C -0.1313(8) -0.2745(7) 0.2891(5) 0.0166(16) Uani 1 1 d . U
C26 C -0.4767(7) -0.4817(6) -0.1579(5) 0.0177(14) Uani 1 1 d . .
C29 C -0.6222(6) -0.5488(6) -0.2860(4) 0.0151(13) Uani 1 1 d . .
H29 H -0.708057 -0.570021 -0.308659 0.018 Uiso 1 1 calc R .
C5 C 0.3617(7) 0.1185(7) 0.4308(6) 0.0206(16) Uani 1 1 d . .
H5 H 0.451299 0.111341 0.419597 0.025 Uiso 1 1 calc R .
C16 C -0.3557(7) -0.3591(6) 0.2174(4) 0.0141(13) Uani 1 1 d . .
C32 C -0.3393(8) -0.0372(7) 0.4881(5) 0.0240(16) Uani 1 1 d . .
H32A H -0.270624 -0.091510 0.467569 0.036 Uiso 1 1 calc GR .
H32B H -0.355454 -0.024413 0.550117 0.036 Uiso 1 1 calc GR .
H32C H -0.312798 0.036776 0.481713 0.036 Uiso 1 1 calc GR .
C15 C 0.0305(7) -0.4060(6) 0.3086(4) 0.0169(13) Uani 1 1 d . U
H15 H 0.113194 -0.417228 0.328556 0.020 Uiso 1 1 calc R .
C14 C -0.0553(7) -0.5011(6) 0.2699(4) 0.0175(14) Uani 1 1 d . U
H14 H -0.030024 -0.576694 0.262937 0.021 Uiso 1 1 calc R .
C50 C 1.1418(6) 1.2461(6) 0.8051(4) 0.0120(13) Uani 1 1 d . .
C45 C 1.0117(7) 0.8406(6) 0.5912(4) 0.0164(14) Uani 1 1 d . .
H45 H 1.035527 0.770372 0.547841 0.020 Uiso 1 1 calc R .
C35 C 0.5714(7) 0.6566(7) 0.5885(5) 0.0164(15) Uani 1 1 d . .
H35 H 0.490858 0.659354 0.616533 0.020 Uiso 1 1 calc R .
C58 C 1.2497(7) 1.3110(6) 1.0779(5) 0.0179(14) Uani 1 1 d . .
C65 C 1.4046(8) 1.3944(7) 1.2100(5) 0.0238(16) Uani 1 1 d . .
H65 H 1.461411 1.421526 1.174877 0.029 Uiso 1 1 calc R .
C72 C 1.5242(7) 1.1998(7) 0.7143(5) 0.0244(16) Uani 1 1 d . .
H72A H 1.525293 1.172736 0.649327 0.029 Uiso 1 1 calc R .
H72B H 1.568992 1.277856 0.737342 0.029 Uiso 1 1 calc R .
C55 C 1.1794(6) 1.2664(6) 0.8958(4) 0.0120(12) Uani 1 1 d . .
C20 C -0.5813(7) -0.2996(7) 0.2486(5) 0.0206(15) Uani 1 1 d . .
H20 H -0.646064 -0.269514 0.290422 0.025 Uiso 1 1 calc R .
C12 C -0.2211(8) -0.3740(7) 0.2495(4) 0.0152(14) Uani 1 1 d . U
C51 C 1.0681(7) 1.3271(7) 0.7863(5) 0.0151(14) Uani 1 1 d . .
C24 C -0.4474(7) -0.4509(7) -0.0617(4) 0.0197(15) Uani 1 1 d . .
C19 C -0.6106(7) -0.3305(7) 0.1596(5) 0.0233(15) Uani 1 1 d . .
H19 H -0.694693 -0.321005 0.140828 0.028 Uiso 1 1 calc R .
C17 C -0.3853(7) -0.3910(6) 0.1244(5) 0.0169(14) Uani 1 1 d . .
C38 C 0.8012(9) 0.6556(8) 0.5049(5) 0.0172(17) Uani 1 1 d . .
H38 H 0.877323 0.654784 0.472451 0.021 Uiso 1 1 calc R .
C57 C 1.1784(7) 1.3929(6) 1.0555(4) 0.0183(14) Uani 1 1 d . .
H57 H 1.154112 1.461610 1.100409 0.022 Uiso 1 1 calc R .
C25 C -0.5415(7) -0.4073(6) 0.0017(5) 0.0190(14) Uani 1 1 d . .
H25 H -0.625717 -0.397040 -0.016385 0.023 Uiso 1 1 calc R .
C70 C 0.9057(7) 1.3365(7) 0.6804(5) 0.0212(15) Uani 1 1 d . .
H70A H 0.879285 1.290582 0.618888 0.025 Uiso 1 1 calc R .
H70B H 0.843824 1.315193 0.719253 0.025 Uiso 1 1 calc R .
C60 C 1.2506(8) 1.1858(7) 0.9205(5) 0.0201(15) Uani 1 1 d . .
H60 H 1.274585 1.116111 0.876539 0.024 Uiso 1 1 calc R .
C22 C -0.2895(7) -0.4354(7) 0.0579(5) 0.0193(15) Uani 1 1 d . .
H22 H -0.204508 -0.444746 0.075326 0.023 Uiso 1 1 calc R .
C39 C 0.7102(9) 0.5597(8) 0.4754(5) 0.0174(17) Uani 1 1 d . .
H39 H 0.729496 0.493313 0.426539 0.021 Uiso 1 1 calc R .
C64 C 1.4398(8) 1.4147(7) 1.2976(5) 0.0244(17) Uani 1 1 d . .
H64 H 1.518844 1.457186 1.320724 0.029 Uiso 1 1 calc R .
C18 C -0.5115(7) -0.3778(6) 0.0947(4) 0.0193(14) Uani 1 1 d . .
C28 C -0.4043(7) -0.5165(7) -0.3072(5) 0.0169(15) Uani 1 1 d . .
H28 H -0.334975 -0.517180 -0.345340 0.020 Uiso 1 1 calc R .
O15 O 1.4953(10) 1.0603(9) 1.1053(6) 0.077(3) Uani 1 1 d . .
C23 C -0.3200(8) -0.4646(7) -0.0316(5) 0.0229(16) Uani 1 1 d . .
H23 H -0.255310 -0.494289 -0.073545 0.027 Uiso 1 1 calc R .
C71 C 0.9633(8) 1.4895(8) 0.6269(5) 0.0268(17) Uani 1 1 d . .
H71A H 0.933862 1.436485 0.568552 0.040 Uiso 1 1 calc GR .
H71B H 1.056862 1.485897 0.633154 0.040 Uiso 1 1 calc GR .
H71C H 0.942906 1.568881 0.633676 0.040 Uiso 1 1 calc GR .
C59 C 1.2860(8) 1.2081(7) 1.0094(5) 0.0249(16) Uani 1 1 d . .
H59 H 1.334690 1.153890 1.023862 0.030 Uiso 1 1 calc R .
C40 C 0.8844(8) 0.8499(7) 0.6175(5) 0.0174(17) Uani 1 1 d . .
C54 C 1.1426(7) 1.3723(6) 0.9647(4) 0.0161(13) Uani 1 1 d . .
C33 C -0.2436(9) -0.6949(7) 0.1952(6) 0.0293(17) Uani 1 1 d . .
H33A H -0.220714 -0.692688 0.254962 0.035 Uiso 1 1 calc R .
H33B H -0.322387 -0.746814 0.174899 0.035 Uiso 1 1 calc R .
C53 C 1.0708(8) 1.4551(6) 0.9419(5) 0.0210(15) Uani 1 1 d . .
H53 H 1.047196 1.524382 0.986472 0.025 Uiso 1 1 calc R .
C67 C 1.5787(13) 0.9998(10) 1.2204(7) 0.055(3) Uani 1 1 d . .
H67A H 1.630372 1.049339 1.272661 0.066 Uiso 1 1 calc R .
H67B H 1.538220 0.933269 1.233346 0.066 Uiso 1 1 calc R .
C56 C 1.6213(10) 1.1718(9) 0.8380(6) 0.044(2) Uani 1 1 d . .
H56A H 1.679563 1.241189 0.850601 0.065 Uiso 1 1 calc GR .
H56B H 1.662806 1.114581 0.856904 0.065 Uiso 1 1 calc GR .
H56C H 1.540924 1.193043 0.869856 0.065 Uiso 1 1 calc GR .
C66 C 1.4733(12) 1.0705(10) 1.1988(8) 0.051(3) Uani 1 1 d . .
H66A H 1.386002 1.038037 1.204988 0.061 Uiso 1 1 calc R .
H66B H 1.481993 1.152706 1.238345 0.061 Uiso 1 1 calc R .
C34 C -0.1712(11) -0.7609(10) 0.0467(7) 0.052(3) Uani 1 1 d . .
H34A H -0.107270 -0.809584 0.009001 0.078 Uiso 1 1 calc GR .
H34B H -0.169587 -0.685920 0.038257 0.078 Uiso 1 1 calc GR .
H34C H -0.257426 -0.799613 0.031252 0.078 Uiso 1 1 calc GR .
C69 C 1.5779(19) 0.9630(15) 1.0667(9) 0.090(5) Uani 1 1 d . .
H69A H 1.631511 0.975950 1.020373 0.108 Uiso 1 1 calc R .
H69B H 1.524545 0.889701 1.040273 0.108 Uiso 1 1 calc R .
C3 C 0.1445(8) 0.0265(8) 0.4115(5) 0.0168(17) Uani 1 1 d . .
C68 C 1.6644(16) 0.9569(14) 1.1422(11) 0.088(5) Uani 1 1 d . .
H68A H 1.688138 0.876325 1.131629 0.105 Uiso 1 1 calc R .
H68B H 1.744190 1.007588 1.150102 0.105 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 0.0181 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'
Cd Cd 0.1185 4.6533 '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'
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
N2 Cd1 O1 91.7(2) . .
N2 Cd1 O2 89.3(2) . .
N2 Cd1 O3 84.3(2) . .
N2 Cd1 N5 84.8(2) . 1_666
N2 Cd1 N6 97.5(2) . 1_444
O1 Cd1 O2 151.99(18) . .
O1 Cd1 O3 157.92(17) . .
O1 Cd1 N5 77.4(2) . 1_666
O1 Cd1 N6 83.4(2) . 1_444
O3 Cd1 O2 49.92(18) . .
N5 Cd1 O2 74.9(2) 1_666 .
N5 Cd1 O3 123.7(2) 1_666 .
N5 Cd1 N6 160.66(17) 1_666 1_444
N6 Cd1 O2 124.2(2) 1_444 .
N6 Cd1 O3 75.7(2) 1_444 .
N1 Cd1 N2 176.6(3) . .
N1 Cd1 O1 90.0(2) . .
N1 Cd1 O2 87.9(2) . .
N1 Cd1 O3 95.2(2) . .
N1 Cd1 N5 92.7(2) . 1_666
N1 Cd1 N6 85.5(2) . 1_444
C21 O9 C31 118.6(6) . .
C13 O7 C33 118.7(6) . .
C31 O10 C32 113.1(6) . .
C47 O13 C72 119.6(6) . .
C36 C37 C40 122.8(8) . .
C38 C37 C36 115.6(8) . .
C38 C37 C40 121.6(8) . .
C51 O11 C70 116.4(5) . .
C35 N2 Cd1 115.7(5) . .
C35 N2 C39 117.6(7) . .
C39 N2 Cd1 124.8(6) . .
N3 O1 Cd1 121.0(4) . .
C70 O12 C71 112.9(6) . .
N4 O2 Cd1 92.4(5) . .
N4 O3 Cd1 100.3(4) . .
C29 N5 Cd1 127.5(5) . 1_444
C29 N5 C28 114.8(6) . .
C28 N5 Cd1 117.6(5) . 1_444
C63 N6 Cd1 125.3(5) . 1_666
C63 N6 C64 116.6(6) . .
C64 N6 Cd1 117.7(5) . 1_666
O5 N3 O1 118.8(6) . .
O5 N3 O4 122.8(7) . .
O4 N3 O1 118.4(6) . .
C33 O8 C34 112.9(7) . .
O13 C47 C46 116.0(7) . .
O13 C47 C48 124.3(7) . .
C46 C47 C48 119.7(7) . .
C72 O14 C56 111.5(7) . .
C1 C2 C3 118.4(9) . .
C48 C49 C44 120.7(7) . .
O2 N4 O3 116.8(7) . .
O6 N4 O2 121.2(7) . .
O6 N4 O3 122.0(7) . .
C47 C46 C43 119.7(7) . .
C47 C46 C50 119.8(6) . .
C43 C46 C50 120.4(7) . .
C35 C36 C37 120.6(8) . .
C8 C7 C6 121.1(7) . .
C28 C27 C26 119.2(7) . .
C7 C6 C3 120.4(7) . .
C11 C6 C7 118.9(7) . .
C11 C6 C3 120.7(7) . .
C9 C10 C11 119.8(7) . .
C9 C10 C15 119.1(6) . .
C15 C10 C11 121.1(6) . .
C5 C4 C3 120.6(8) . .
N1 C1 C2 124.7(9) . .
C49 C44 C43 119.8(6) . .
C49 C44 C45 121.3(6) . .
C45 C44 C43 118.9(7) . .
C1 N1 Cd1 123.1(6) . .
C1 N1 C5 115.9(7) . .
C5 N1 Cd1 118.5(5) . .
C49 C48 C47 121.5(7) . .
O9 C21 C16 117.2(7) . .
O9 C21 C20 122.2(7) . .
C16 C21 C20 120.5(7) . .
C44 C43 C46 118.6(7) . .
C42 C43 C46 123.4(7) . .
C42 C43 C44 118.0(7) . .
N6 C63 C62 124.9(7) . .
C41 C42 C43 121.9(7) . .
O7 C13 C14 124.0(7) . .
O7 C13 C12 115.5(6) . .
C12 C13 C14 120.4(7) . .
C7 C8 C9 122.0(7) . .
O10 C31 O9 112.6(5) . .
C62 C61 C58 121.7(6) . .
C65 C61 C62 116.7(6) . .
C65 C61 C58 121.6(6) . .
C42 C41 C40 120.4(7) . .
C53 C52 C51 120.8(7) . .
C6 C11 C10 121.1(7) . .
C61 C62 C63 118.1(7) . .
C29 C30 C26 120.6(6) . .
C10 C9 C8 117.1(7) . .
C10 C9 C12 120.0(7) . .
C12 C9 C8 122.9(7) . .
C27 C26 C24 120.5(6) . .
C30 C26 C27 116.1(6) . .
C30 C26 C24 123.3(6) . .
N5 C29 C30 124.4(6) . .
C4 C5 N1 122.6(7) . .
C21 C16 C12 120.1(6) . .
C21 C16 C17 119.0(7) . .
C17 C16 C12 120.9(6) . .
C14 C15 C10 120.6(7) . .
C15 C14 C13 120.9(7) . .
C55 C50 C46 120.5(6) . .
C51 C50 C46 120.1(6) . .
C51 C50 C55 119.3(6) . .
C40 C45 C44 122.6(7) . .
N2 C35 C36 123.3(7) . .
C57 C58 C61 119.8(6) . .
C57 C58 C59 119.0(7) . .
C59 C58 C61 121.2(7) . .
C64 C65 C61 121.6(7) . .
O14 C72 O13 112.3(6) . .
C50 C55 C54 119.2(6) . .
C60 C55 C50 122.5(6) . .
C60 C55 C54 118.3(6) . .
C19 C20 C21 120.8(7) . .
C13 C12 C9 118.9(7) . .
C13 C12 C16 120.2(6) . .
C9 C12 C16 120.9(7) . .
O11 C51 C52 120.9(6) . .
C50 C51 O11 118.0(6) . .
C50 C51 C52 121.0(7) . .
C25 C24 C26 121.6(7) . .
C25 C24 C23 118.0(6) . .
C23 C24 C26 120.5(6) . .
C20 C19 C18 119.9(7) . .
C16 C17 C22 122.2(6) . .
C18 C17 C16 120.7(6) . .
C18 C17 C22 117.1(7) . .
C37 C38 C39 121.7(8) . .
C58 C57 C54 120.6(6) . .
C24 C25 C18 120.9(7) . .
O12 C70 O11 113.4(6) . .
C59 C60 C55 121.2(7) . .
C23 C22 C17 121.2(7) . .
N2 C39 C38 121.0(8) . .
N6 C64 C65 122.0(7) . .
C17 C18 C19 119.1(6) . .
C17 C18 C25 121.1(7) . .
C25 C18 C19 119.8(7) . .
N5 C28 C27 124.8(7) . .
C69 O15 C66 107.4(9) . .
C22 C23 C24 121.7(7) . .
C60 C59 C58 121.2(7) . .
C41 C40 C37 118.9(7) . .
C45 C40 C37 123.1(8) . .
C45 C40 C41 118.0(7) . .
C57 C54 C55 119.7(7) . .
C53 C54 C55 119.6(6) . .
C53 C54 C57 120.7(6) . .
O8 C33 O7 113.4(6) . .
C52 C53 C54 120.0(6) . .
C68 C67 C66 108.4(10) . .
O15 C66 C67 105.1(9) . .
O15 C69 C68 106.6(11) . .
C2 C3 C6 120.6(8) . .
C4 C3 C2 117.8(8) . .
C4 C3 C6 121.6(8) . .
C67 C68 C69 102.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.341(7) .
Cd1 O1 2.350(6) .
Cd1 O2 2.627(7) .
Cd1 O3 2.458(6) .
Cd1 N5 2.385(5) 1_666
Cd1 N6 2.402(5) 1_444
Cd1 N1 2.310(7) .
O9 C21 1.367(9) .
O9 C31 1.426(8) .
O7 C13 1.368(9) .
O7 C33 1.432(9) .
O10 C31 1.379(9) .
O10 C32 1.424(9) .
O13 C47 1.355(9) .
O13 C72 1.409(8) .
C37 C36 1.394(11) .
C37 C38 1.384(12) .
C37 C40 1.482(12) .
O11 C51 1.384(8) .
O11 C70 1.427(9) .
N2 C35 1.337(10) .
N2 C39 1.356(11) .
O1 N3 1.306(8) .
O5 N3 1.204(8) .
O12 C70 1.381(9) .
O12 C71 1.428(8) .
O4 N3 1.239(8) .
O2 N4 1.258(9) .
O3 N4 1.268(9) .
N5 C29 1.347(9) .
N5 C28 1.353(9) .
N6 C63 1.314(10) .
N6 C64 1.365(9) .
O8 C33 1.400(10) .
O8 C34 1.418(12) .
C47 C46 1.399(11) .
C47 C48 1.407(11) .
O14 C72 1.397(10) .
O14 C56 1.431(11) .
C2 C1 1.376(12) .
C2 C3 1.404(13) .
C49 C44 1.403(10) .
C49 C48 1.359(10) .
O6 N4 1.243(9) .
C46 C43 1.435(10) .
C46 C50 1.499(10) .
C36 C35 1.366(11) .
C7 C6 1.410(10) .
C7 C8 1.356(10) .
C27 C26 1.402(10) .
C27 C28 1.369(10) .
C6 C11 1.368(11) .
C6 C3 1.493(11) .
C10 C11 1.431(9) .
C10 C9 1.413(11) .
C10 C15 1.413(10) .
C4 C5 1.370(11) .
C4 C3 1.377(12) .
C1 N1 1.345(11) .
C44 C43 1.427(10) .
C44 C45 1.411(9) .
N1 C5 1.373(11) .
C21 C16 1.384(11) .
C21 C20 1.423(11) .
C43 C42 1.403(10) .
C63 C62 1.404(11) .
C42 C41 1.363(10) .
C13 C14 1.406(10) .
C13 C12 1.394(11) .
C8 C9 1.425(11) .
C61 C62 1.398(10) .
C61 C58 1.479(10) .
C61 C65 1.382(10) .
C41 C40 1.438(11) .
C52 C51 1.416(10) .
C52 C53 1.362(10) .
C30 C26 1.392(10) .
C30 C29 1.358(10) .
C9 C12 1.422(10) .
C26 C24 1.469(10) .
C16 C12 1.499(10) .
C16 C17 1.420(10) .
C15 C14 1.361(10) .
C50 C55 1.424(9) .
C50 C51 1.375(10) .
C45 C40 1.358(11) .
C58 C57 1.397(10) .
C58 C59 1.402(11) .
C65 C64 1.372(10) .
C55 C60 1.402(10) .
C55 C54 1.430(9) .
C20 C19 1.362(10) .
C24 C25 1.376(10) .
C24 C23 1.416(11) .
C19 C18 1.434(10) .
C17 C22 1.420(10) .
C17 C18 1.401(10) .
C38 C39 1.385(12) .
C57 C54 1.421(10) .
C25 C18 1.424(9) .
C60 C59 1.388(11) .
C22 C23 1.373(11) .
O15 C66 1.469(14) .
O15 C69 1.435(17) .
C54 C53 1.412(10) .
C67 C66 1.514(15) .
C67 C68 1.475(16) .
C69 C68 1.51(2) .
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
1 -0.156 -0.144 -0.054 369.1 90.1
2 0.551 0.335 0.025 11.4 0.0
