# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_agu345_0m
_database_code_depnum_ccdc_archive 'CCDC 2332643'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H58 Ca2 I2 N8 O4, 2(C H2 Cl2), C3 H7'
_chemical_formula_sum            'C49 H69 Ca2 Cl4 I2 N8 O4'
_chemical_formula_weight         1309.88
_chemical_melting_point          ?
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'
Ca Ca 0.2262 0.3064 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.835(2)
_cell_length_b                   17.351(3)
_cell_length_c                   26.132(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.473(6)
_cell_angle_gamma                90
_cell_volume                     5793.1(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1420 before and 0.0923 after correction.
The Ratio of minimum to maximum transmission is 0.6845.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67749
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8391
_reflns_number_total             10522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1078
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+226.0766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.2911
_refine_special_details          ?
_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. Restrained distances
 Cl4-C48 = Cl3-C48
 1.771 with sigma of 0.01
 Cl4-Cl3
 2.916 with sigma of 0.03
 C46-C45 \\sim C47-C46
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl3 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C47 \\sim C45 \\sim C46 \\sim C47 \\sim C46 \\sim C45: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
C48 \\sim Cl3 \\sim Cl4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl4, Cl3, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, C45, C46, C47, C46, C45
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Free rotating group:
 Cl4(Cl3,C48)
5.b Ternary CH refined with riding coordinates:
 C1(H1), C19(H19), C20(H20), C2(H2)
5.c Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C44(H44A,H44B), C43(H43A,H43B), C46(H46A,H46B), C40(H40A,
 H40B), C47(H47A,H47B), C49(H49A,H49B), C42(H42A,H42B), C41(H41A,H41B),
 C39(H39A,H39B), C37(H37A,H37B), C48(H48A,H48B)
5.d Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C45(H45A,H45B,H45C), C30(H30A,H30B,H30C), C11(H11A,H11B,
 H11C), C29(H29A,H29B,H29C), C7(H7A,H7B,H7C), C25(H25A,H25B,H25C), C24(H24A,
 H24B,H24C), C6(H6A,H6B,H6C)
5.e Aromatic/amide H refined with riding coordinates:
 C32(H32), C27(H27), C15(H15), C34(H34), C35(H35), C33(H33), C4(H4), C17(H17),
 C22(H22), C16(H16), C36(H36), C18(H18), C9(H9), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.55565(8) 0.38078(5) 0.23853(4) 0.0431(3) Uani 1 1 d . . . . .
I2 I 1.09560(8) 0.51477(6) 0.36513(4) 0.0507(3) Uani 1 1 d . . . . .
Ca1 Ca 0.6167(2) 0.51706(14) 0.31389(9) 0.0293(5) Uani 1 1 d . . . . .
Ca2 Ca 0.8807(2) 0.54789(14) 0.30297(10) 0.0311(6) Uani 1 1 d . . . . .
Cl1 Cl 0.2858(5) 0.5223(4) 0.1145(2) 0.0910(18) Uani 1 1 d . . . . .
Cl2 Cl 0.4211(8) 0.4299(5) 0.0575(3) 0.129(3) Uani 1 1 d . . . . .
O1 O 0.7736(7) 0.4847(5) 0.3533(3) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.7221(7) 0.5833(5) 0.2637(3) 0.0294(18) Uani 1 1 d . . . . .
O3 O 0.4519(8) 0.5757(5) 0.2944(3) 0.040(2) Uani 1 1 d . . . . .
N7 N 0.8744(8) 0.6782(6) 0.2078(4) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.7001(10) 0.5802(6) 0.4327(4) 0.035(3) Uani 1 1 d . . . . .
N5 N 0.9307(9) 0.6152(6) 0.2262(4) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.6441(9) 0.6084(6) 0.3897(4) 0.033(2) Uani 1 1 d . . . . .
N1 N 0.5556(9) 0.4521(6) 0.3908(4) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.8995(9) 0.4327(5) 0.2553(4) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.6188(8) 0.4575(6) 0.4359(4) 0.030(2) Uani 1 1 d . . . . .
N8 N 0.8249(9) 0.7370(6) 0.2855(4) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.7326(11) 0.6376(8) 0.4668(5) 0.036(3) Uani 1 1 d . . . . .
C31 C 0.6458(11) 0.6407(7) 0.1820(5) 0.034(3) Uani 1 1 d . . . . .
C38 C 0.3347(12) 0.6555(8) 0.2459(6) 0.047(4) Uani 1 1 d . . . . .
H38A H 0.268036 0.652341 0.223651 0.056 Uiso 1 1 calc R U . . .
H38B H 0.375934 0.699596 0.234732 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5765(12) 0.4179(7) 0.4741(5) 0.038(3) Uani 1 1 d . . . . .
C1 C 0.7973(11) 0.4656(7) 0.4041(5) 0.033(3) Uani 1 1 d . . . . .
H1 H 0.867163 0.488415 0.415547 0.040 Uiso 1 1 calc R U . . .
N6 N 0.8742(11) 0.6899(6) 0.3222(4) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.6939(9) 0.6513(7) 0.2373(5) 0.028(3) Uani 1 1 d . . . . .
H19 H 0.640686 0.677892 0.256575 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4745(10) 0.4093(7) 0.4015(5) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.9097(11) 0.7044(7) 0.1639(5) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.7881(10) 0.7076(7) 0.2352(5) 0.028(3) Uani 1 1 d . . . . .
H20 H 0.759844 0.753217 0.214978 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5696(11) 0.6901(7) 0.1618(5) 0.036(3) Uani 1 1 d . . . . .
H32 H 0.542436 0.727681 0.183357 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8180(11) 0.8108(7) 0.3021(5) 0.035(3) Uani 1 1 d . . . . .
C13 C 0.8045(11) 0.3789(7) 0.4134(5) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.3881(10) 0.3932(8) 0.3620(5) 0.038(3) Uani 1 1 d . . . . .
H12A H 0.335659 0.361065 0.376619 0.057 Uiso 1 1 calc R U . . .
H12B H 0.355843 0.441863 0.349726 0.057 Uiso 1 1 calc R U . . .
H12C H 0.415167 0.366047 0.333139 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6391(12) 0.6848(7) 0.3980(5) 0.037(3) Uani 1 1 d . . . . .
C27 C 0.9881(12) 0.6585(8) 0.1531(6) 0.042(3) Uani 1 1 d . . . . .
H27 H 1.027304 0.662015 0.124178 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9376(14) 0.3621(8) 0.2797(7) 0.051(4) Uani 1 1 d . . . . .
H44A H 0.924905 0.361698 0.316495 0.062 Uiso 1 1 calc R U . . .
H44B H 1.013523 0.355823 0.276983 0.062 Uiso 1 1 calc R U . . .
C43 C 0.8764(18) 0.2993(9) 0.2509(7) 0.068(5) Uani 1 1 d . . . . .
H43A H 0.915151 0.249896 0.252830 0.082 Uiso 1 1 calc R U . . .
H43B H 0.807245 0.291724 0.263993 0.082 Uiso 1 1 calc R U . . .
C45 C 0.874(2) 0.6403(15) 0.0122(11) 0.116(8) Uani 1 1 d D U . . .
H45A H 0.814510 0.660729 0.028874 0.174 Uiso 1 1 calc R U . . .
H45B H 0.937970 0.667300 0.025304 0.174 Uiso 1 1 calc R U . . .
H45C H 0.861501 0.648032 -0.025063 0.174 Uiso 1 1 calc R U . . .
C30 C 1.0787(13) 0.5403(8) 0.2002(6) 0.049(4) Uani 1 1 d . . . . .
H30A H 1.124173 0.541001 0.172132 0.073 Uiso 1 1 calc R U . . .
H30B H 1.121122 0.546995 0.233083 0.073 Uiso 1 1 calc R U . . .
H30C H 1.041591 0.490955 0.200137 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8656(16) 0.2722(9) 0.4673(6) 0.062(5) Uani 1 1 d . . . . .
H15 H 0.905115 0.253638 0.497392 0.075 Uiso 1 1 calc R U . . .
C46 C 0.886(3) 0.5539(17) 0.0237(15) 0.149(9) Uani 1 1 d D U . . .
H46A H 0.824034 0.523710 0.009849 0.179 Uiso 1 1 calc R U . . .
H46B H 0.901543 0.543241 0.060902 0.179 Uiso 1 1 calc R U . . .
C40 C 0.3769(13) 0.6005(9) 0.3297(6) 0.050(4) Uani 1 1 d . . . . .
H40A H 0.413613 0.619800 0.362172 0.060 Uiso 1 1 calc R U . . .
H40B H 0.330688 0.557291 0.337592 0.060 Uiso 1 1 calc R U . . .
C47 C 0.981(3) 0.5409(18) -0.0068(16) 0.157(10) Uani 1 1 d D U . . .
H47A H 0.961455 0.545718 -0.044175 0.189 Uiso 1 1 calc R U . . .
H47B H 1.037214 0.578804 0.003435 0.189 Uiso 1 1 calc R U . . .
C34 C 0.5702(16) 0.6323(10) 0.0787(6) 0.063(5) Uani 1 1 d . . . . .
H34 H 0.543878 0.629357 0.043521 0.075 Uiso 1 1 calc R U . . .
C49 C 0.4046(18) 0.4754(12) 0.1146(8) 0.078(6) Uani 1 1 d . . . . .
H49A H 0.461697 0.513264 0.122000 0.093 Uiso 1 1 calc R U . . .
H49B H 0.410289 0.436711 0.142597 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6249(16) 0.4142(9) 0.5280(5) 0.057(5) Uani 1 1 d . . . . .
H11A H 0.691449 0.442269 0.530868 0.086 Uiso 1 1 calc R U . . .
H11B H 0.577598 0.437706 0.550882 0.086 Uiso 1 1 calc R U . . .
H11C H 0.637466 0.360282 0.537846 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6476(17) 0.5827(10) 0.0983(6) 0.064(5) Uani 1 1 d . . . . .
H35 H 0.674916 0.545786 0.076330 0.077 Uiso 1 1 calc R U . . .
C33 C 0.5313(14) 0.6861(9) 0.1103(6) 0.054(4) Uani 1 1 d . . . . .
H33 H 0.478099 0.720757 0.096958 0.064 Uiso 1 1 calc R U . . .
C42 C 0.8654(14) 0.3308(9) 0.1971(7) 0.055(4) Uani 1 1 d . . . . .
H42A H 0.804240 0.307959 0.176527 0.065 Uiso 1 1 calc R U . . .
H42B H 0.929123 0.320782 0.179560 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6919(13) 0.7041(8) 0.4455(5) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.698192 0.754108 0.460230 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7525(13) 0.2484(8) 0.3909(6) 0.045(4) Uani 1 1 d . . . . .
H17 H 0.714306 0.213432 0.368269 0.054 Uiso 1 1 calc R U . . .
C29 C 0.8567(12) 0.7703(9) 0.1337(5) 0.045(4) Uani 1 1 d . . . . .
H29A H 0.801481 0.791874 0.152815 0.068 Uiso 1 1 calc R U . . .
H29B H 0.908381 0.810381 0.128370 0.068 Uiso 1 1 calc R U . . .
H29C H 0.825951 0.751292 0.100284 0.068 Uiso 1 1 calc R U . . .
C22 C 0.8623(11) 0.8113(8) 0.3520(5) 0.040(3) Uani 1 1 d . . . . .
H22 H 0.866165 0.854009 0.374868 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8121(13) 0.2218(8) 0.4350(6) 0.046(4) Uani 1 1 d . . . . .
H16 H 0.815138 0.168118 0.442257 0.055 Uiso 1 1 calc R U . . .
C41 C 0.8501(14) 0.4159(8) 0.2051(6) 0.048(4) Uani 1 1 d . . . . .
H41A H 0.882742 0.446049 0.178703 0.058 Uiso 1 1 calc R U . . .
H41B H 0.774615 0.428662 0.203012 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7967(14) 0.6215(9) 0.5163(5) 0.052(4) Uani 1 1 d . . . . .
H7A H 0.812124 0.566269 0.518826 0.077 Uiso 1 1 calc R U . . .
H7B H 0.862348 0.650578 0.517466 0.077 Uiso 1 1 calc R U . . .
H7C H 0.757674 0.637180 0.544996 0.077 Uiso 1 1 calc R U . . .
C25 C 0.9567(13) 0.7066(10) 0.4097(6) 0.051(4) Uani 1 1 d . . . . .
H25A H 0.969341 0.748391 0.434751 0.076 Uiso 1 1 calc R U . . .
H25B H 0.914411 0.666387 0.424143 0.076 Uiso 1 1 calc R U . . .
H25C H 1.023707 0.684635 0.401917 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6863(13) 0.5858(8) 0.1497(6) 0.047(4) Uani 1 1 d . . . . .
H36 H 0.739643 0.551148 0.162830 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3148(12) 0.6636(9) 0.3021(6) 0.046(4) Uani 1 1 d . . . . .
H39A H 0.338422 0.714669 0.315616 0.056 Uiso 1 1 calc R U . . .
H39B H 0.239398 0.657749 0.306295 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7175(12) 0.4977(7) 0.4396(5) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.749692 0.490580 0.475640 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7502(11) 0.3272(8) 0.3809(5) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.710247 0.345829 0.350943 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7661(12) 0.8735(7) 0.2707(6) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.770593 0.921638 0.290439 0.061 Uiso 1 1 calc R U . . .
H24B H 0.800886 0.880149 0.239206 0.061 Uiso 1 1 calc R U . . .
H24C H 0.692353 0.860303 0.261703 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5853(11) 0.7371(7) 0.3592(5) 0.037(3) Uani 1 1 d . . . . .
H6A H 0.589704 0.790162 0.371976 0.056 Uiso 1 1 calc R U . . .
H6B H 0.618951 0.733643 0.327111 0.056 Uiso 1 1 calc R U . . .
H6C H 0.511612 0.722003 0.352681 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4846(12) 0.3871(8) 0.4531(6) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.436993 0.356700 0.470108 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3959(11) 0.5810(8) 0.2443(5) 0.041(3) Uani 1 1 d . . . . .
H37A H 0.348290 0.536514 0.237709 0.049 Uiso 1 1 calc R U . . .
H37B H 0.444873 0.582934 0.217295 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8631(12) 0.3506(8) 0.4569(6) 0.045(4) Uani 1 1 d . . . . .
H14 H 0.901662 0.385205 0.479676 0.053 Uiso 1 1 calc R U . . .
C28 C 1.0013(12) 0.6043(8) 0.1929(5) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.9009(12) 0.7367(8) 0.3627(5) 0.040(3) Uani 1 1 d . . . . .
Cl4 Cl 0.7895(10) 0.3861(6) 0.0648(4) 0.188(5) Uani 1 1 d DG U . . .
Cl3 Cl 0.6124(10) 0.2843(7) 0.0370(6) 0.226(6) Uani 1 1 d DG U . . .
C48 C 0.671(2) 0.347(2) 0.0842(9) 0.223(9) Uani 1 1 d DG U . . .
H48A H 0.686078 0.319283 0.117038 0.267 Uiso 1 1 calc R U . . .
H48B H 0.622241 0.390003 0.089934 0.267 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ca1 3.129(3) . ?
I2 Ca2 3.118(3) . ?
Ca1 Ca2 3.468(4) . ?
Ca1 O1 2.244(9) . ?
Ca1 O2 2.282(9) . ?
Ca1 O3 2.360(10) . ?
Ca1 N2 2.534(11) . ?
Ca1 N1 2.496(11) . ?
Ca2 O1 2.273(9) . ?
Ca2 O2 2.274(9) . ?
Ca2 N5 2.458(10) . ?
Ca2 O4 2.381(10) . ?
Ca2 N6 2.517(12) . ?
Cl1 C49 1.73(2) . ?
Cl2 C49 1.72(2) . ?
O1 C1 1.373(14) . ?
O2 C19 1.397(14) . ?
O3 C40 1.460(17) . ?
O3 C37 1.433(16) . ?
N7 N5 1.372(15) . ?
N7 C26 1.351(16) . ?
N7 C20 1.466(16) . ?
N4 N2 1.365(15) . ?
N4 C3 1.374(16) . ?
N4 C2 1.457(15) . ?
N5 C28 1.330(18) . ?
N2 C5 1.346(16) . ?
N1 N3 1.370(14) . ?
N1 C10 1.330(16) . ?
O4 C44 1.445(16) . ?
O4 C41 1.430(18) . ?
N3 C8 1.366(16) . ?
N3 C2 1.442(17) . ?
N8 N6 1.367(15) . ?
N8 C20 1.447(16) . ?
N8 C21 1.358(16) . ?
C3 C4 1.363(19) . ?
C3 C7 1.491(19) . ?
C31 C19 1.527(17) . ?
C31 C32 1.368(19) . ?
C31 C36 1.406(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.52(2) . ?
C38 C37 1.52(2) . ?
C8 C11 1.49(2) . ?
C8 C9 1.36(2) . ?
C1 H1 1.0000 . ?
C1 C13 1.525(17) . ?
C1 C2 1.549(19) . ?
N6 C23 1.354(18) . ?
C19 H19 1.0000 . ?
C19 C20 1.560(17) . ?
C10 C12 1.469(18) . ?
C10 C9 1.395(19) . ?
C26 C27 1.33(2) . ?
C26 C29 1.513(18) . ?
C20 H20 1.0000 . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C21 C22 1.372(19) . ?
C21 C24 1.482(19) . ?
C13 C18 1.378(19) . ?
C13 C14 1.391(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C5 C4 1.40(2) . ?
C5 C6 1.482(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.50(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.50(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.53(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.489(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C15 C14 1.39(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.54(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.50(2) . ?
C47 C47 1.53(6) 3_765 ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C35 1.38(2) . ?
C34 C33 1.37(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.39(2) . ?
C33 H33 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.51(2) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.40(2) . ?
C17 C18 1.392(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.41(2) . ?
C16 H16 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.46(2) . ?
C36 H36 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C2 H2 1.0000 . ?
C18 H18 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C14 H14 0.9500 . ?
Cl4 C48 1.7773 . ?
Cl3 C48 1.7651 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

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
I1 Ca1 Ca2 104.65(8) . . ?
O1 Ca1 I1 105.1(2) . . ?
O1 Ca1 Ca2 40.2(2) . . ?
O1 Ca1 O2 80.5(3) . . ?
O1 Ca1 O3 162.6(3) . . ?
O1 Ca1 N2 75.3(3) . . ?
O1 Ca1 N1 81.6(3) . . ?
O2 Ca1 I1 98.4(2) . . ?
O2 Ca1 Ca2 40.3(2) . . ?
O2 Ca1 O3 103.1(3) . . ?
O2 Ca1 N2 95.1(3) . . ?
O2 Ca1 N1 160.0(3) . . ?
O3 Ca1 I1 91.4(2) . . ?
O3 Ca1 Ca2 141.1(3) . . ?
O3 Ca1 N2 87.4(3) . . ?
O3 Ca1 N1 91.4(3) . . ?
N2 Ca1 I1 166.4(3) . . ?
N2 Ca1 Ca2 84.5(3) . . ?
N1 Ca1 I1 95.0(3) . . ?
N1 Ca1 Ca2 121.4(3) . . ?
N1 Ca1 N2 71.6(3) . . ?
I2 Ca2 Ca1 138.70(9) . . ?
O1 Ca2 I2 99.4(2) . . ?
O1 Ca2 Ca1 39.5(2) . . ?
O1 Ca2 O2 80.0(3) . . ?
O1 Ca2 N5 157.0(4) . . ?
O1 Ca2 O4 89.7(3) . . ?
O1 Ca2 N6 108.9(4) . . ?
O2 Ca2 I2 173.6(2) . . ?
O2 Ca2 Ca1 40.5(2) . . ?
O2 Ca2 N5 78.2(4) . . ?
O2 Ca2 O4 97.0(3) . . ?
O2 Ca2 N6 77.3(4) . . ?
N5 Ca2 I2 103.0(3) . . ?
N5 Ca2 Ca1 118.3(3) . . ?
N5 Ca2 N6 73.4(4) . . ?
O4 Ca2 I2 89.4(3) . . ?
O4 Ca2 Ca1 93.6(3) . . ?
O4 Ca2 N5 85.7(3) . . ?
O4 Ca2 N6 158.9(4) . . ?
N6 Ca2 I2 97.0(3) . . ?
N6 Ca2 Ca1 94.8(3) . . ?
Ca1 O1 Ca2 100.3(3) . . ?
C1 O1 Ca1 127.6(8) . . ?
C1 O1 Ca2 125.8(8) . . ?
Ca2 O2 Ca1 99.1(3) . . ?
C19 O2 Ca1 124.7(7) . . ?
C19 O2 Ca2 129.0(7) . . ?
C40 O3 Ca1 128.5(9) . . ?
C37 O3 Ca1 125.9(8) . . ?
C37 O3 C40 104.7(11) . . ?
N5 N7 C20 120.1(10) . . ?
C26 N7 N5 111.0(10) . . ?
C26 N7 C20 128.8(10) . . ?
N2 N4 C3 112.2(10) . . ?
N2 N4 C2 121.1(10) . . ?
C3 N4 C2 126.7(11) . . ?
N7 N5 Ca2 119.7(8) . . ?
C28 N5 Ca2 135.6(9) . . ?
C28 N5 N7 104.6(10) . . ?
N4 N2 Ca1 116.2(7) . . ?
C5 N2 Ca1 137.5(9) . . ?
C5 N2 N4 104.4(10) . . ?
N3 N1 Ca1 117.1(8) . . ?
C10 N1 Ca1 137.3(9) . . ?
C10 N1 N3 105.6(10) . . ?
C44 O4 Ca2 121.8(9) . . ?
C41 O4 Ca2 126.3(8) . . ?
C41 O4 C44 109.6(11) . . ?
N1 N3 C2 122.3(10) . . ?
C8 N3 N1 110.5(11) . . ?
C8 N3 C2 127.1(11) . . ?
N6 N8 C20 121.0(10) . . ?
C21 N8 N6 112.3(11) . . ?
C21 N8 C20 126.6(11) . . ?
N4 C3 C7 122.4(12) . . ?
C4 C3 N4 105.5(12) . . ?
C4 C3 C7 132.1(13) . . ?
C32 C31 C19 119.9(12) . . ?
C32 C31 C36 119.0(12) . . ?
C36 C31 C19 120.7(12) . . ?
H38A C38 H38B 109.0 . . ?
C39 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
C37 C38 C39 103.9(12) . . ?
N3 C8 C11 123.7(14) . . ?
C9 C8 N3 107.0(12) . . ?
C9 C8 C11 129.3(13) . . ?
O1 C1 H1 107.7 . . ?
O1 C1 C13 113.4(10) . . ?
O1 C1 C2 113.2(11) . . ?
C13 C1 H1 107.7 . . ?
C13 C1 C2 107.0(10) . . ?
C2 C1 H1 107.7 . . ?
N8 N6 Ca2 117.9(8) . . ?
C23 N6 Ca2 137.1(9) . . ?
C23 N6 N8 104.9(11) . . ?
O2 C19 C31 115.3(10) . . ?
O2 C19 H19 107.3 . . ?
O2 C19 C20 112.4(9) . . ?
C31 C19 H19 107.3 . . ?
C31 C19 C20 106.7(10) . . ?
C20 C19 H19 107.3 . . ?
N1 C10 C12 120.7(12) . . ?
N1 C10 C9 110.8(12) . . ?
C9 C10 C12 128.5(12) . . ?
N7 C26 C29 121.8(12) . . ?
C27 C26 N7 107.4(11) . . ?
C27 C26 C29 130.7(13) . . ?
N7 C20 C19 115.1(10) . . ?
N7 C20 H20 105.7 . . ?
N8 C20 N7 111.7(10) . . ?
N8 C20 C19 112.0(10) . . ?
N8 C20 H20 105.7 . . ?
C19 C20 H20 105.7 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(14) . . ?
C33 C32 H32 119.4 . . ?
N8 C21 C22 106.0(12) . . ?
N8 C21 C24 123.8(12) . . ?
C22 C21 C24 130.1(12) . . ?
C18 C13 C1 121.5(12) . . ?
C18 C13 C14 118.5(12) . . ?
C14 C13 C1 119.9(12) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C5 C4 110.7(12) . . ?
N2 C5 C6 121.2(12) . . ?
C4 C5 C6 128.1(12) . . ?
C26 C27 H27 126.7 . . ?
C26 C27 C28 106.6(13) . . ?
C28 C27 H27 126.7 . . ?
O4 C44 H44A 110.8 . . ?
O4 C44 H44B 110.8 . . ?
O4 C44 C43 104.7(13) . . ?
H44A C44 H44B 108.9 . . ?
C43 C44 H44A 110.8 . . ?
C43 C44 H44B 110.8 . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
H43A C43 H43B 109.3 . . ?
C42 C43 C44 101.7(14) . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.7(15) . . ?
C14 C15 H15 119.7 . . ?
C45 C46 H46A 112.5 . . ?
C45 C46 H46B 112.5 . . ?
C45 C46 C47 96(3) . . ?
H46A C46 H46B 110.0 . . ?
C47 C46 H46A 112.5 . . ?
C47 C46 H46B 112.5 . . ?
O3 C40 H40A 110.7 . . ?
O3 C40 H40B 110.7 . . ?
O3 C40 C39 105.4(12) . . ?
H40A C40 H40B 108.8 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
C46 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
C47 C47 C46 105(3) 3_765 . ?
C47 C47 H47A 110.7 3_765 . ?
C47 C47 H47B 110.7 3_765 . ?
H47A C47 H47B 108.8 . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(15) . . ?
Cl1 C49 H49A 108.9 . . ?
Cl1 C49 H49B 108.9 . . ?
Cl2 C49 Cl1 113.4(13) . . ?
Cl2 C49 H49A 108.9 . . ?
Cl2 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(16) . . ?
C36 C35 H35 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(15) . . ?
C34 C33 H33 120.0 . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C43 C42 C41 103.2(13) . . ?
H42A C42 H42B 109.1 . . ?
C41 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C3 C4 C5 107.1(12) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 H4 126.5 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.7(14) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 H22 126.6 . . ?
C21 C22 C23 106.9(12) . . ?
C23 C22 H22 126.6 . . ?
C15 C16 C17 120.3(13) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O4 C41 C42 105.9(13) . . ?
O4 C41 H41A 110.5 . . ?
O4 C41 H41B 110.5 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C31 C36 H36 120.4 . . ?
C35 C36 C31 119.2(14) . . ?
C35 C36 H36 120.4 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
C40 C39 C38 105.4(12) . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
N4 C2 C1 112.5(11) . . ?
N4 C2 H2 106.4 . . ?
N3 C2 N4 110.1(11) . . ?
N3 C2 C1 114.4(10) . . ?
N3 C2 H2 106.4 . . ?
C1 C2 H2 106.4 . . ?
C13 C18 C17 121.5(13) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C9 C10 106.2(12) . . ?
C8 C9 H9 126.9 . . ?
C10 C9 H9 126.9 . . ?
O3 C37 C38 104.2(11) . . ?
O3 C37 H37A 110.9 . . ?
O3 C37 H37B 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(14) . . ?
C15 C14 H14 119.8 . . ?
N5 C28 C27 110.4(13) . . ?
N5 C28 C30 120.7(12) . . ?
C27 C28 C30 128.9(14) . . ?
N6 C23 C22 109.7(12) . . ?
N6 C23 C25 120.8(13) . . ?
C22 C23 C25 129.3(13) . . ?
Cl4 C48 H48A 109.5 . . ?
Cl4 C48 H48B 109.5 . . ?
Cl3 C48 Cl4 110.8 . . ?
Cl3 C48 H48A 109.5 . . ?
Cl3 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C1 C13 99.2(12) . . . . ?
Ca1 O1 C1 C2 -22.9(15) . . . . ?
Ca1 O2 C19 C31 -92.3(12) . . . . ?
Ca1 O2 C19 C20 145.0(8) . . . . ?
Ca1 O3 C40 C39 154.2(10) . . . . ?
Ca1 O3 C37 C38 -149.2(9) . . . . ?
Ca1 N2 C5 C4 -162.5(10) . . . . ?
Ca1 N2 C5 C6 16(2) . . . . ?
Ca1 N1 N3 C8 -178.6(8) . . . . ?
Ca1 N1 N3 C2 -0.9(14) . . . . ?
Ca1 N1 C10 C12 -3.5(19) . . . . ?
Ca1 N1 C10 C9 178.5(9) . . . . ?
Ca2 O1 C1 C13 -114.2(11) . . . . ?
Ca2 O1 C1 C2 123.6(10) . . . . ?
Ca2 O2 C19 C31 123.6(10) . . . . ?
Ca2 O2 C19 C20 1.0(14) . . . . ?
Ca2 N5 C28 C27 174.7(10) . . . . ?
Ca2 N5 C28 C30 -4(2) . . . . ?
Ca2 O4 C44 C43 143.8(12) . . . . ?
Ca2 O4 C41 C42 -166.8(10) . . . . ?
Ca2 N6 C23 C22 -170.7(11) . . . . ?
Ca2 N6 C23 C25 6(2) . . . . ?
O1 C1 C13 C18 -26.6(19) . . . . ?
O1 C1 C13 C14 156.4(13) . . . . ?
O1 C1 C2 N4 -51.9(15) . . . . ?
O1 C1 C2 N3 74.6(13) . . . . ?
O2 C19 C20 N7 62.6(13) . . . . ?
O2 C19 C20 N8 -66.5(13) . . . . ?
O3 C40 C39 C38 17.0(16) . . . . ?
N7 N5 C28 C27 -1.4(16) . . . . ?
N7 N5 C28 C30 179.6(13) . . . . ?
N7 C26 C27 C28 -1.5(17) . . . . ?
N4 N2 C5 C4 0.4(16) . . . . ?
N4 N2 C5 C6 179.0(12) . . . . ?
N4 C3 C4 C5 -2.3(17) . . . . ?
N5 N7 C26 C27 0.7(16) . . . . ?
N5 N7 C26 C29 176.0(12) . . . . ?
N5 N7 C20 N8 64.9(14) . . . . ?
N5 N7 C20 C19 -64.3(14) . . . . ?
N2 N4 C3 C4 2.7(16) . . . . ?
N2 N4 C3 C7 -178.9(13) . . . . ?
N2 N4 C2 N3 -56.2(16) . . . . ?
N2 N4 C2 C1 72.7(16) . . . . ?
N2 C5 C4 C3 1.2(18) . . . . ?
N1 N3 C8 C11 -178.4(12) . . . . ?
N1 N3 C8 C9 -0.3(14) . . . . ?
N1 N3 C2 N4 68.2(14) . . . . ?
N1 N3 C2 C1 -59.5(15) . . . . ?
N1 C10 C9 C8 -0.3(15) . . . . ?
O4 C44 C43 C42 35.4(18) . . . . ?
N3 N1 C10 C12 178.1(11) . . . . ?
N3 N1 C10 C9 0.1(14) . . . . ?
N3 C8 C9 C10 0.4(15) . . . . ?
N8 N6 C23 C22 3.6(16) . . . . ?
N8 N6 C23 C25 -179.4(13) . . . . ?
N8 C21 C22 C23 3.6(16) . . . . ?
C3 N4 N2 Ca1 165.3(9) . . . . ?
C3 N4 N2 C5 -1.9(15) . . . . ?
C3 N4 C2 N3 122.0(14) . . . . ?
C3 N4 C2 C1 -109.1(15) . . . . ?
C31 C19 C20 N7 -64.8(13) . . . . ?
C31 C19 C20 N8 166.1(10) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C8 N3 C2 N4 -114.5(13) . . . . ?
C8 N3 C2 C1 117.7(13) . . . . ?
C1 C13 C18 C17 -176.6(13) . . . . ?
C1 C13 C14 C15 176.4(16) . . . . ?
N6 N8 C20 N7 -61.7(15) . . . . ?
N6 N8 C20 C19 69.0(15) . . . . ?
N6 N8 C21 C22 -1.5(16) . . . . ?
N6 N8 C21 C24 -178.4(13) . . . . ?
C19 C31 C32 C33 174.0(13) . . . . ?
C19 C31 C36 C35 -173.7(15) . . . . ?
C10 N1 N3 C8 0.1(13) . . . . ?
C10 N1 N3 C2 177.8(11) . . . . ?
C26 N7 N5 Ca2 -176.4(9) . . . . ?
C26 N7 N5 C28 0.5(15) . . . . ?
C26 N7 C20 N8 -115.7(14) . . . . ?
C26 N7 C20 C19 115.1(14) . . . . ?
C26 C27 C28 N5 1.9(18) . . . . ?
C26 C27 C28 C30 -179.2(16) . . . . ?
C20 N7 N5 Ca2 3.1(14) . . . . ?
C20 N7 N5 C28 180.0(11) . . . . ?
C20 N7 C26 C27 -178.8(12) . . . . ?
C20 N7 C26 C29 -3(2) . . . . ?
C20 N8 N6 Ca2 -6.8(16) . . . . ?
C20 N8 N6 C23 177.6(12) . . . . ?
C20 N8 C21 C22 179.7(12) . . . . ?
C20 N8 C21 C24 3(2) . . . . ?
C32 C31 C19 O2 145.9(12) . . . . ?
C32 C31 C19 C20 -88.5(14) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
C21 N8 N6 Ca2 174.3(9) . . . . ?
C21 N8 N6 C23 -1.3(16) . . . . ?
C21 N8 C20 N7 117.0(13) . . . . ?
C21 N8 C20 C19 -112.2(13) . . . . ?
C21 C22 C23 N6 -4.6(17) . . . . ?
C21 C22 C23 C25 178.8(15) . . . . ?
C13 C1 C2 N4 -177.5(11) . . . . ?
C13 C1 C2 N3 -51.0(14) . . . . ?
C12 C10 C9 C8 -178.2(13) . . . . ?
C44 O4 C41 C42 -4.0(17) . . . . ?
C44 C43 C42 C41 -37.4(19) . . . . ?
C43 C42 C41 O4 26.2(18) . . . . ?
C45 C46 C47 C47 171(4) . . . 3_765 ?
C40 O3 C37 C38 41.1(14) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C11 C8 C9 C10 178.3(14) . . . . ?
C35 C34 C33 C32 0(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C29 C26 C27 C28 -176.2(15) . . . . ?
C16 C15 C14 C13 1(3) . . . . ?
C16 C17 C18 C13 0(2) . . . . ?
C41 O4 C44 C43 -20.0(18) . . . . ?
C7 C3 C4 C5 179.5(16) . . . . ?
C36 C31 C19 O2 -40.9(17) . . . . ?
C36 C31 C19 C20 84.7(14) . . . . ?
C36 C31 C32 C33 1(2) . . . . ?
C39 C38 C37 O3 -29.6(15) . . . . ?
C2 N4 N2 Ca1 -16.3(16) . . . . ?
C2 N4 N2 C5 176.5(12) . . . . ?
C2 N4 C3 C4 -175.6(14) . . . . ?
C2 N4 C3 C7 3(2) . . . . ?
C2 N3 C8 C11 4(2) . . . . ?
C2 N3 C8 C9 -177.9(12) . . . . ?
C2 C1 C13 C18 98.9(14) . . . . ?
C2 C1 C13 C14 -78.1(16) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
C18 C17 C16 C15 1(3) . . . . ?
C24 C21 C22 C23 -179.7(14) . . . . ?
C6 C5 C4 C3 -177.2(14) . . . . ?
C37 O3 C40 C39 -36.5(15) . . . . ?
C37 C38 C39 C40 7.3(16) . . . . ?
C14 C13 C18 C17 0(2) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT342_mo_agu345_0m        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02224 Ang.  
RESPONSE: 
Low C-C bond precision arises from the presence of hezane solvent 
molecules
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_phocai_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2341168'
loop_
_audit_author_name
_audit_author_address
'Inigo J Vitorica Yrezabal'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2024-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H46 Ca2 I2 N8 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H50 Ca2 Cl4 I2 N8 O4'
_chemical_formula_weight         1158.62
_chemical_melting_point          ?
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'
Ca Ca 0.2262 0.3064 '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'
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'

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

_cell_length_a                   9.505(3)
_cell_length_b                   10.990(3)
_cell_length_c                   12.918(5)
_cell_angle_alpha                106.384(11)
_cell_angle_beta                 100.446(11)
_cell_angle_gamma                93.892(10)
_cell_volume                     1263.0(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6171
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.864
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8735.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4033
_reflns_number_total             5188
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.031
_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)+(0.0738P)²+0.9607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Rotating group:
 O2(H2A,H2B)
1.b Ternary CH refined with riding coordinates:
 C12(H12), C11(H11)
1.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
1.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C14(H14), C17(H17), C16(H16), C15(H15)
1.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.07274(3) 0.31713(3) 0.53979(3) 0.06805(15) Uani 1 1 d . . . . .
Ca1 Ca 0.34943(8) 0.38616(7) 0.45995(6) 0.04201(19) Uani 1 1 d . . . . .
O1 O 0.5538(3) 0.4289(2) 0.4057(2) 0.0424(6) Uani 1 1 d . . . . .
N2 N 0.4727(4) 0.1436(3) 0.2868(3) 0.0450(7) Uani 1 1 d . . . . .
O2 O 0.1983(4) 0.4945(4) 0.3553(3) 0.0754(9) Uani 1 1 d . . . . .
H2A H 0.1167 0.5330 0.3724 0.113 Uiso 1 1 d R U . . .
H2B H 0.2071 0.5078 0.2878 0.113 Uiso 1 1 d R U . . .
N3 N 0.5241(4) 0.2632(3) 0.5394(3) 0.0500(8) Uani 1 1 d . . . . .
N1 N 0.3441(4) 0.1835(3) 0.3055(3) 0.0506(8) Uani 1 1 d . . . . .
N4 N 0.6054(3) 0.1925(3) 0.4731(3) 0.0459(7) Uani 1 1 d . . . . .
Cl2 Cl 1.0744(4) 0.6468(7) 0.1541(3) 0.272(3) Uani 1 1 d . . . . .
C12 C 0.6471(4) 0.3451(3) 0.3649(3) 0.0407(8) Uani 1 1 d . . . . .
H12 H 0.7426 0.3757 0.4130 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8430(5) 0.7533(6) 0.0616(5) 0.256(2) Uani 1 1 d . . . . .
C11 C 0.6066(4) 0.2053(3) 0.3640(3) 0.0439(8) Uani 1 1 d . . . . .
H11 H 0.6829 0.1573 0.3375 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6613(4) 0.3420(3) 0.2478(3) 0.0451(8) Uani 1 1 d . . . . .
C19 C 0.4560(5) 0.0493(4) 0.1887(4) 0.0541(10) Uani 1 1 d . . . . .
C18 C 0.5446(5) 0.3571(5) 0.1734(4) 0.0599(11) Uani 1 1 d . . . . .
H18 H 0.4567 0.3701 0.1939 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6764(4) 0.1138(4) 0.5211(4) 0.0537(10) Uani 1 1 d . . . . .
C6 C 0.5481(5) 0.2281(4) 0.6309(4) 0.0572(10) Uani 1 1 d . . . . .
C2 C 0.3117(6) 0.0266(5) 0.1445(4) 0.0672(12) Uani 1 1 d . . . . .
H2 H 0.2661 -0.0342 0.0787 0.081 Uiso 1 1 calc R U . . .
C1 C 0.2455(5) 0.1117(5) 0.2166(4) 0.0610(11) Uani 1 1 d . . . . .
C9 C 0.7695(6) 0.0220(5) 0.4662(5) 0.0767(15) Uani 1 1 d . . . . .
H9A H 0.7118 -0.0387 0.4009 0.115 Uiso 1 1 calc R U . . .
H9B H 0.8117 -0.0223 0.5160 0.115 Uiso 1 1 calc R U . . .
H9C H 0.8445 0.0681 0.4464 0.115 Uiso 1 1 calc R U . . .
C7 C 0.6413(6) 0.1359(5) 0.6226(4) 0.0646(12) Uani 1 1 d . . . . .
H7 H 0.679(6) 0.106(5) 0.675(4) 0.078 Uiso 1 1 d . U . . .
C14 C 0.7908(5) 0.3266(5) 0.2163(4) 0.0622(11) Uani 1 1 d . . . . .
H14 H 0.8709 0.3193 0.2665 0.075 Uiso 1 1 calc R U . . .
C10 C 0.4790(7) 0.2891(6) 0.7243(4) 0.0770(15) Uani 1 1 d . . . . .
H10A H 0.5458 0.3569 0.7776 0.115 Uiso 1 1 calc R U . . .
H10B H 0.4522 0.2264 0.7584 0.115 Uiso 1 1 calc R U . . .
H10C H 0.3945 0.3231 0.6969 0.115 Uiso 1 1 calc R U . . .
C17 C 0.5605(7) 0.3527(6) 0.0669(4) 0.0800(15) Uani 1 1 d . . . . .
H17 H 0.4819 0.3621 0.0164 0.096 Uiso 1 1 calc R U . . .
C5 C 0.5794(6) -0.0076(5) 0.1456(4) 0.0701(13) Uani 1 1 d . . . . .
H5A H 0.6407 0.0572 0.1325 0.105 Uiso 1 1 calc R U . . .
H5B H 0.5436 -0.0748 0.0778 0.105 Uiso 1 1 calc R U . . .
H5C H 0.6336 -0.0418 0.1988 0.105 Uiso 1 1 calc R U . . .
C16 C 0.6877(8) 0.3351(6) 0.0362(5) 0.0873(18) Uani 1 1 d . . . . .
H16 H 0.6967 0.3320 -0.0350 0.105 Uiso 1 1 calc R U . . .
C15 C 0.8027(7) 0.3219(6) 0.1100(5) 0.0842(16) Uani 1 1 d . . . . .
H15 H 0.8904 0.3096 0.0889 0.101 Uiso 1 1 calc R U . . .
C4 C 0.0900(6) 0.1264(7) 0.2086(6) 0.101(2) Uani 1 1 d . . . . .
H4A H 0.0340 0.0599 0.1466 0.152 Uiso 1 1 calc R U . . .
H4B H 0.0737 0.2082 0.1991 0.152 Uiso 1 1 calc R U . . .
H4C H 0.0620 0.1205 0.2750 0.152 Uiso 1 1 calc R U . . .
C3 C 0.9118(13) 0.6815(16) 0.1560(11) 0.197(6) Uani 1 1 d . . . . .
H3A H 0.9106 0.7373 0.2289 0.236 Uiso 1 1 calc R U . . .
H3B H 0.8491 0.6034 0.1443 0.236 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ca1 3.1161(11) . ?
Ca1 Ca1 3.4667(17) 2_666 ?
Ca1 O1 2.245(3) . ?
Ca1 O1 2.273(3) 2_666 ?
Ca1 O2 2.397(3) . ?
Ca1 N3 2.471(3) . ?
Ca1 N1 2.527(3) . ?
Ca1 C12 3.167(4) 2_666 ?
O1 Ca1 2.273(3) 2_666 ?
O1 C12 1.385(4) . ?
N2 N1 1.365(5) . ?
N2 C11 1.454(5) . ?
N2 C19 1.367(5) . ?
O2 H2A 0.9405 . ?
O2 H2B 0.9405 . ?
N3 N4 1.372(5) . ?
N3 C6 1.330(5) . ?
N1 C1 1.349(5) . ?
N4 C11 1.458(5) . ?
N4 C8 1.348(5) . ?
Cl2 C3 1.620(11) . ?
C12 H12 0.9800 . ?
C12 C11 1.555(5) . ?
C12 C13 1.534(5) . ?
Cl1 C3 1.692(12) . ?
C11 H11 0.9800 . ?
C13 C18 1.383(6) . ?
C13 C14 1.371(6) . ?
C19 C2 1.364(7) . ?
C19 C5 1.489(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.399(7) . ?
C8 C9 1.500(7) . ?
C8 C7 1.371(7) . ?
C6 C7 1.385(7) . ?
C6 C10 1.492(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.392(7) . ?
C1 C4 1.485(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7 0.86(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.349(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.359(9) . ?
C15 H15 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
I1 Ca1 Ca1 140.31(4) . 2_666 ?
I1 Ca1 C12 82.83(7) . 2_666 ?
O1 Ca1 I1 177.26(7) . . ?
O1 Ca1 I1 100.79(7) 2_666 . ?
O1 Ca1 Ca1 39.59(6) 2_666 2_666 ?
O1 Ca1 Ca1 40.18(7) . 2_666 ?
O1 Ca1 O1 79.77(10) . 2_666 ?
O1 Ca1 O2 92.68(12) 2_666 . ?
O1 Ca1 O2 97.31(12) . . ?
O1 Ca1 N3 92.06(11) 2_666 . ?
O1 Ca1 N3 74.95(10) . . ?
O1 Ca1 N1 79.14(10) . . ?
O1 Ca1 N1 157.50(10) 2_666 . ?
O1 Ca1 C12 22.74(9) 2_666 2_666 ?
O1 Ca1 C12 98.34(9) . 2_666 ?
O2 Ca1 I1 85.35(10) . . ?
O2 Ca1 Ca1 96.49(10) . 2_666 ?
O2 Ca1 N3 170.05(12) . . ?
O2 Ca1 N1 97.67(13) . . ?
O2 Ca1 C12 77.39(12) . 2_666 ?
N3 Ca1 I1 102.33(8) . . ?
N3 Ca1 Ca1 81.69(9) . 2_666 ?
N3 Ca1 N1 74.96(12) . . ?
N3 Ca1 C12 109.58(11) . 2_666 ?
N1 Ca1 I1 99.92(8) . . ?
N1 Ca1 Ca1 118.93(9) . 2_666 ?
N1 Ca1 C12 174.20(11) . 2_666 ?
C12 Ca1 Ca1 59.29(7) 2_666 2_666 ?
Ca1 O1 Ca1 100.23(10) . 2_666 ?
C12 O1 Ca1 117.9(2) . 2_666 ?
C12 O1 Ca1 128.6(2) . . ?
N1 N2 C11 120.4(3) . . ?
N1 N2 C19 111.8(3) . . ?
C19 N2 C11 127.7(3) . . ?
Ca1 O2 H2A 127.7 . . ?
Ca1 O2 H2B 127.8 . . ?
H2A O2 H2B 104.5 . . ?
N4 N3 Ca1 118.6(2) . . ?
C6 N3 Ca1 135.4(3) . . ?
C6 N3 N4 104.9(3) . . ?
N2 N1 Ca1 118.0(2) . . ?
C1 N1 Ca1 135.6(3) . . ?
C1 N1 N2 104.7(3) . . ?
N3 N4 C11 120.8(3) . . ?
C8 N4 N3 111.8(3) . . ?
C8 N4 C11 127.3(3) . . ?
O1 C12 H12 107.3 . . ?
O1 C12 C11 114.2(3) . . ?
O1 C12 C13 112.7(3) . . ?
C11 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C11 107.8(3) . . ?
N2 C11 N4 110.8(3) . . ?
N2 C11 C12 113.1(3) . . ?
N2 C11 H11 106.2 . . ?
N4 C11 C12 113.6(3) . . ?
N4 C11 H11 106.2 . . ?
C12 C11 H11 106.2 . . ?
C18 C13 C12 120.4(4) . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 C18 119.1(4) . . ?
N2 C19 C5 123.1(4) . . ?
C2 C19 N2 106.0(4) . . ?
C2 C19 C5 130.9(4) . . ?
C13 C18 H18 120.4 . . ?
C13 C18 C17 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
N4 C8 C9 123.6(4) . . ?
N4 C8 C7 105.8(4) . . ?
C7 C8 C9 130.7(4) . . ?
N3 C6 C7 110.5(4) . . ?
N3 C6 C10 119.9(4) . . ?
C7 C6 C10 129.6(4) . . ?
C19 C2 H2 126.5 . . ?
C19 C2 C1 107.1(4) . . ?
C1 C2 H2 126.5 . . ?
N1 C1 C2 110.4(4) . . ?
N1 C1 C4 120.3(4) . . ?
C2 C1 C4 129.2(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 H7 127(4) . . ?
C6 C7 H7 126(4) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C19 C5 H5A 109.5 . . ?
C19 C5 H5B 109.5 . . ?
C19 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Cl2 C3 Cl1 115.2(7) . . ?
Cl2 C3 H3A 108.5 . . ?
Cl2 C3 H3B 108.5 . . ?
Cl1 C3 H3A 108.5 . . ?
Cl1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C12 C11 128.9(3) 2_666 . . . ?
Ca1 O1 C12 C11 -3.9(4) . . . . ?
Ca1 O1 C12 C13 -107.7(3) 2_666 . . . ?
Ca1 O1 C12 C13 119.5(3) . . . . ?
Ca1 N3 N4 C11 9.9(4) . . . . ?
Ca1 N3 N4 C8 -169.2(3) . . . . ?
Ca1 N3 C6 C7 167.0(3) . . . . ?
Ca1 N3 C6 C10 -13.9(7) . . . . ?
Ca1 N1 C1 C2 165.5(3) . . . . ?
Ca1 N1 C1 C4 -16.9(8) . . . . ?
O1 C12 C11 N2 66.9(4) . . . . ?
O1 C12 C11 N4 -60.5(4) . . . . ?
O1 C12 C13 C18 -34.2(5) . . . . ?
O1 C12 C13 C14 144.5(4) . . . . ?
N2 N1 C1 C2 1.1(5) . . . . ?
N2 N1 C1 C4 178.7(5) . . . . ?
N2 C19 C2 C1 1.8(5) . . . . ?
N3 N4 C11 N2 -74.1(4) . . . . ?
N3 N4 C11 C12 54.5(5) . . . . ?
N3 N4 C8 C9 177.8(4) . . . . ?
N3 N4 C8 C7 -0.9(5) . . . . ?
N3 C6 C7 C8 0.2(5) . . . . ?
N1 N2 C11 N4 60.6(4) . . . . ?
N1 N2 C11 C12 -68.3(4) . . . . ?
N1 N2 C19 C2 -1.2(5) . . . . ?
N1 N2 C19 C5 177.3(4) . . . . ?
N4 N3 C6 C7 -0.7(5) . . . . ?
N4 N3 C6 C10 178.4(4) . . . . ?
N4 C8 C7 C6 0.4(5) . . . . ?
C12 C13 C18 C17 -179.5(4) . . . . ?
C12 C13 C14 C15 179.1(5) . . . . ?
C11 N2 N1 Ca1 9.1(4) . . . . ?
C11 N2 N1 C1 176.8(4) . . . . ?
C11 N2 C19 C2 -177.6(4) . . . . ?
C11 N2 C19 C5 0.9(6) . . . . ?
C11 N4 C8 C9 -1.2(6) . . . . ?
C11 N4 C8 C7 -179.9(4) . . . . ?
C11 C12 C13 C18 92.7(4) . . . . ?
C11 C12 C13 C14 -88.6(4) . . . . ?
C13 C12 C11 N2 -59.1(4) . . . . ?
C13 C12 C11 N4 173.5(3) . . . . ?
C13 C18 C17 C16 -0.6(8) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C19 N2 N1 Ca1 -167.6(3) . . . . ?
C19 N2 N1 C1 0.1(5) . . . . ?
C19 N2 C11 N4 -123.2(4) . . . . ?
C19 N2 C11 C12 107.9(4) . . . . ?
C19 C2 C1 N1 -1.9(6) . . . . ?
C19 C2 C1 C4 -179.2(6) . . . . ?
C18 C13 C14 C15 -2.3(7) . . . . ?
C18 C17 C16 C15 -0.3(10) . . . . ?
C8 N4 C11 N2 104.8(4) . . . . ?
C8 N4 C11 C12 -126.6(4) . . . . ?
C6 N3 N4 C11 -180.0(3) . . . . ?
C6 N3 N4 C8 1.0(5) . . . . ?
C9 C8 C7 C6 -178.1(5) . . . . ?
C14 C13 C18 C17 1.9(7) . . . . ?
C10 C6 C7 C8 -178.8(5) . . . . ?
C17 C16 C15 C14 -0.1(10) . . . . ?
C5 C19 C2 C1 -176.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
